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resnant/2_DSMO.ipynb

Created January 12, 2020 11:30
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BBO-Rietveld-DSMO
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2_DSMO.ipynb
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# BBO-Rietveld DSMO\n",
"\n",
"In this notebook, you can see how to automate Rietveld refinement with black-box optimization. \n",
"Run the following cells to run the optimization.\n",
"\n",
"## Documentations\n",
"- [JupyterLab](https://jupyterlab.readthedocs.io/en/stable/)\n",
"- [GSASIIscriptable: Scripting Interface](https://gsas-ii.readthedocs.io/en/latest/GSASIIscriptable.html)\n",
"- [Optuna](https://optuna.readthedocs.io/en/stable/)"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"# import packages\n",
"%matplotlib inline\n",
"\n",
"import os\n",
"import sys\n",
"from multiprocessing import Process, Queue\n",
"import pandas as pd\n",
"import optuna\n",
"import matplotlib.pyplot as plt\n",
"from matplotlib.gridspec import GridSpec\n",
"\n",
"sys.path.append('/opt/conda/GSASII/')"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [],
"source": [
"# Configurations\n",
"RANDOM_SEED = 1024\n",
"STUDY_NAME = 'DSMO'\n",
"DATA_DIR = '/bbo_rietveld/data/' + STUDY_NAME\n",
"# all output files include GSAS project file (*.gpx) will be saved in WORK_DIR\n",
"WORK_DIR = '/bbo_rietveld/work/' + STUDY_NAME"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"# make directories\n",
"! rm -f $WORK_DIR/*\n",
"! mkdir -p $WORK_DIR"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [],
"source": [
"class ProjectDSMO:\n",
" def __init__(self, trial_number):\n",
" import GSASIIscriptable as G2sc\n",
" import shutil\n",
" \n",
" # Create a project with a default project name\n",
" shutil.copyfile(DATA_DIR+'/'+'DSMO_init.gpx', WORK_DIR+'/'+'DSMO_seed{0}_trial_{1}.gpx'.format(RANDOM_SEED, trial_number))\n",
" self.gpx = G2sc.G2Project(gpxfile=os.path.join(WORK_DIR, 'DSMO_seed{0}_trial_{1}.gpx'.format(RANDOM_SEED, trial_number)))\n",
"\n",
" # Add two histograms to the project\n",
" self.hist1 = self.gpx.histograms()[0]\n",
" self.phase0 = self.gpx.phases()[0]\n",
" self.hist1.data['Instrument Parameters'][0]['I(L2)/I(L1)'] = [0.5, 0.5, 0]\n",
"\n",
" # Set to use iso\n",
" for val in self.phase0.data['Atoms']:\n",
" val[9] = 'I'\n",
"\n",
" def refine_and_calc_Rwp(self, param_dict):\n",
" self.gpx.do_refinements([param_dict])\n",
" for hist in self.gpx.histograms():\n",
" _, Rwp = hist.name, hist.get_wR()\n",
" return Rwp"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"In the objective function, first, configurations for the following parameters are sampled.\n",
"Then, the crystal structure is refined by GSAS-II.\n",
"Finally, the calculated Rwp is returned.\n",
"\n",
"| Parameter | Parameter type | Search space |\n",
"|-------------------------------------------|------------------|-------------------------------------------------------------------------------------------------------------------|\n",
"| initial 2theta bound refinement | categorical | {True, False} |\n",
"| initial 2theta lower bound (deg.) | real | [15, 80] |\n",
"| initial 2theta upper bound (deg.) | real/conditional | [l + 20, 100] (l is the initial 2theta lower bound) |\n",
"| background function | categorical | {Chebyshev, cosine, Q^2 power series, Q^-2 power series, linear interpolate, inverse interpolate, log interpolate} |\n",
"| degree of background function | initegral | [1, 15] |\n",
"| instrument zero position refinement | categorical | {True, False} |\n",
"| sample shift X refinement | categorical | {True, False} |\n",
"| sample shift Y refinement | categorical | {True, False} |\n",
"| scale factor refinement | categorical | {True, False} |\n",
"| peak shape refinement (Gaussian: U, V, W) | categorical | {True, False} |\n",
"| peak shape refinement (Lorentzian: X, Y) | categorical | {True, False} |\n",
"| peak shape refinement (SH/L) | categorical | {True, False} |"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [],
"source": [
"def objective(trial):\n",
" \"\"\"\n",
" objective function for Optuna.\n",
" \n",
" You can apply black-box optimization for other data analysis \n",
" by modifying this function for that task.\n",
" \n",
" Parameters\n",
" ----------\n",
" trial : optuna.trial object\n",
"\n",
" Returns\n",
" -------\n",
" Rwp : float\n",
" \n",
" \"\"\"\n",
" \n",
" ### define search space ###\n",
" # Limits (acute angle)\n",
" limits_lb = trial.suggest_uniform('Limits lower bound', 15, 80)\n",
" limits_ub = trial.suggest_uniform('Limits upper bound', limits_lb + 20, 100)\n",
" limits_refine = trial.suggest_categorical('limits refine', [True, False])\n",
" refdict0 = {'set': {'Limits': [limits_lb, limits_ub]}, 'refine': limits_refine}\n",
"\n",
" # Background\n",
" background_type = trial.suggest_categorical(\n",
" 'Background type', ['chebyschev',\n",
" 'cosine',\n",
" 'Q^2 power series',\n",
" 'Q^-2 power series',\n",
" 'lin interpolate',\n",
" 'inv interpolate',\n",
" 'log interpolate'])\n",
" no_coeffs = trial.suggest_int('Number of coefficietns', 1, 15 + 1) # [1, 16)\n",
" background_refine = trial.suggest_categorical('Background refine', [True, False])\n",
" refdict0bg_h = {\n",
" 'set': {\n",
" 'Background': {\n",
" 'type': background_type,\n",
" 'no. coeffs': no_coeffs,\n",
" 'refine': background_refine\n",
" }\n",
" }\n",
" }\n",
"\n",
" # Instrument parameters\n",
" instrument_parameters1_refine = []\n",
" for p in ['Zero']:\n",
" if trial.suggest_categorical('Instrument_parameters refine %s' % (p), [True, False]):\n",
" instrument_parameters1_refine.append(p)\n",
" refdict1_h = {'set': {'Cell': True, 'Instrument Parameters': instrument_parameters1_refine}}\n",
"\n",
" sample_parameters1_refine =[]\n",
" for p in ['DisplaceX', 'DisplaceY', 'Scale']:\n",
" if trial.suggest_categorical('Sample_parameters refine %s' % (p), [True, False]):\n",
" sample_parameters1_refine.append(p)\n",
" refdict1_h2 = {\"set\": {'Sample Parameters':sample_parameters1_refine }}\n",
"\n",
" instrument_parameters2_refine = []\n",
" for p in ['U', 'V', 'W', 'X', 'Y', 'SH/L']:\n",
" if trial.suggest_categorical('Peakshape_parameters refine %s' % (p), [True, False]):\n",
" instrument_parameters2_refine.append(p)\n",
" refdict2_h = {'set': {'Instrument Parameters': instrument_parameters2_refine}}\n",
"\n",
" refdict3_h = {'set': {'Atoms': {'all': 'XU'}}}\n",
"\n",
" # Limits (wide angle)\n",
" refdict_fin_h = {'set': {'Limits': [15, 100]}, 'refine': True}\n",
"\n",
" # Evaluate\n",
" refine_params_list = [refdict0,\n",
" refdict0bg_h,\n",
" refdict1_h,\n",
" refdict1_h2,\n",
" refdict2_h,\n",
" refdict3_h,\n",
" refdict_fin_h]\n",
" \n",
" def evaluate(trial_number, refine_params_list, q):\n",
" ERROR_PENALTY = 1e9 \n",
" try:\n",
" project = ProjectDSMO(trial_number)\n",
" for params in refine_params_list:\n",
" Rwp = project.refine_and_calc_Rwp(params) \n",
" # validate Uiso >= 0\n",
" phase_DSMO = project.gpx.phases()[0]\n",
" u_iso_list = [atom.uiso for atom in phase_DSMO.atoms()]\n",
" if min(u_iso_list) < 0:\n",
" # Uiso < 0\n",
" Rwp = ERROR_PENALTY\n",
" q.put(Rwp)\n",
" \n",
" except Exception as e:\n",
" # Refinement failed\n",
" print(e, file=sys.stderr)\n",
" q.put(ERROR_PENALTY)\n",
" \n",
" q = Queue()\n",
" p = Process(target=evaluate, args=(trial.number, refine_params_list, q))\n",
" p.start()\n",
" Rwp = q.get()\n",
" p.join()\n",
" \n",
" return Rwp"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [],
"source": [
"# Create Optuna study\n",
"study = optuna.create_study(study_name=STUDY_NAME + '_seed%s' % (RANDOM_SEED),\n",
" sampler=optuna.samplers.TPESampler(n_startup_trials=20, seed=RANDOM_SEED))"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Run 200 refinements to find the best configuration. It may take abount an hour to complete."
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {
"collapsed": true,
"jupyter": {
"outputs_hidden": true
}
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.2476e+05 on 2143 obs.\n",
" Cycle: 0, Time: 0.42s, Chi**2: 70146 for 2143 obs., Lambda: 0.001, Delta: 0.866\n",
"initial chi^2 70146 on 2143 obs.\n",
" Cycle: 1, Time: 0.28s, Chi**2: 70143 for 2143 obs., Lambda: 0.001, Delta: 4.45e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n",
"initial chi^2 72822 on 2143 obs.\n",
" Cycle: 0, Time: 0.29s, Chi**2: 71392 for 2143 obs., Lambda: 0.001, Delta: 0.0196\n",
"initial chi^2 71392 on 2143 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 71391 for 2143 obs., Lambda: 0.001, Delta: 5.82e-06\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n",
"initial chi^2 71391 on 2143 obs.\n",
" Cycle: 0, Time: 0.31s, Chi**2: 67030 for 2143 obs., Lambda: 0.001, Delta: 0.0611\n",
"initial chi^2 67030 on 2143 obs.\n",
" Cycle: 1, Time: 0.31s, Chi**2: 63138 for 2143 obs., Lambda: 0.001, Delta: 0.0581\n",
"initial chi^2 63137 on 2143 obs.\n",
" Cycle: 2, Time: 0.28s, Chi**2: 60464 for 2143 obs., Lambda: 0.001, Delta: 0.0423\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n",
"initial chi^2 60463 on 2143 obs.\n",
" Cycle: 0, Time: 0.31s, Chi**2: 58444 for 2143 obs., Lambda: 0.001, Delta: 0.0334\n",
"initial chi^2 58443 on 2143 obs.\n",
" Cycle: 1, Time: 0.31s, Chi**2: 56864 for 2143 obs., Lambda: 0.001, Delta: 0.027\n",
"initial chi^2 56863 on 2143 obs.\n",
" Cycle: 2, Time: 0.28s, Chi**2: 55733 for 2143 obs., Lambda: 0.001, Delta: 0.0199\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n",
"initial chi^2 55733 on 2143 obs.\n",
" Cycle: 0, Time: 0.31s, Chi**2: 36910 for 2143 obs., Lambda: 0.001, Delta: 0.338\n",
"initial chi^2 36910 on 2143 obs.\n",
" Cycle: 1, Time: 0.37s, Chi**2: 23223 for 2143 obs., Lambda: 0.001, Delta: 0.371\n",
"initial chi^2 23222 on 2143 obs.\n",
" Cycle: 2, Time: 0.38s, Chi**2: 17293 for 2143 obs., Lambda: 0.001, Delta: 0.255\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 17292 on 2143 obs.\n",
" Cycle: 0, Time: 0.45s, Chi**2: 13111 for 2143 obs., Lambda: 0.001, Delta: 0.242\n",
"initial chi^2 13107 on 2143 obs.\n",
" Cycle: 1, Time: 0.49s, Chi**2: 8435.4 for 2143 obs., Lambda: 0.001, Delta: 0.356\n",
"initial chi^2 8435.1 on 2143 obs.\n",
" Cycle: 2, Time: 0.47s, Chi**2: 8254 for 2143 obs., Lambda: 0.001, Delta: 0.0215\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 82003 on 4251 obs.\n",
" Cycle: 0, Time: 0.58s, Chi**2: 48696 for 4251 obs., Lambda: 0.001, Delta: 0.406\n",
"initial chi^2 48699 on 4251 obs.\n",
" Cycle: 1, Time: 0.58s, Chi**2: 47995 for 4251 obs., Lambda: 0.001, Delta: 0.0145\n",
"initial chi^2 47998 on 4251 obs.\n",
" Cycle: 2, Time: 0.57s, Chi**2: 48023 for 4251 obs., Lambda: 0.001, Delta: -0.000526\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_0.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:08:37,637] Finished trial#0 resulted in value: 17.78673118556928. Current best value is 17.78673118556928 with parameters: {'Limits lower bound': 57.09992999302858, 'Limits upper bound': 99.92932076301099, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.8473e+05 on 1583 obs.\n",
" Cycle: 0, Time: 0.26s, Chi**2: 32963 for 1583 obs., Lambda: 0.001, Delta: 0.884\n",
"initial chi^2 32963 on 1583 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 32962 for 1583 obs., Lambda: 0.001, Delta: 3.39e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n",
"initial chi^2 32963 on 1583 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 32963 for 1583 obs., Lambda: 0.001, Delta: 7.92e-09\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 32963 on 1583 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 32216 for 1583 obs., Lambda: 0.001, Delta: 0.0227\n",
"initial chi^2 32216 on 1583 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 31567 for 1583 obs., Lambda: 0.001, Delta: 0.0202\n",
"initial chi^2 31567 on 1583 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 31011 for 1583 obs., Lambda: 0.001, Delta: 0.0176\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 31011 on 1583 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 30542 for 1583 obs., Lambda: 0.001, Delta: 0.0151\n",
"initial chi^2 30542 on 1583 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 30155 for 1583 obs., Lambda: 0.001, Delta: 0.0127\n",
"initial chi^2 30155 on 1583 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 29844 for 1583 obs., Lambda: 0.001, Delta: 0.0103\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n",
"initial chi^2 29844 on 1583 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 9886.2 for 1583 obs., Lambda: 0.001, Delta: 0.669\n",
"initial chi^2 9886.1 on 1583 obs.\n",
"new chi^2 12412 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 12334 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 12003 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 10701 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.48s, Chi**2: 9718.9 for 1583 obs., Lambda: 0.1, Delta: 0.0169\n",
"initial chi^2 9718.7 on 1583 obs.\n",
"new chi^2 10276 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.33s, Chi**2: 9722.8 for 1583 obs., Lambda: 0.1, Delta: -0.000414\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 9722.6 on 1583 obs.\n",
"new chi^2 11233 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 10544 on 1583 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.40s, Chi**2: 7570.7 for 1583 obs., Lambda: 0.01, Delta: 0.221\n",
"initial chi^2 7570.7 on 1583 obs.\n",
" Cycle: 1, Time: 0.28s, Chi**2: 5920.4 for 1583 obs., Lambda: 0.01, Delta: 0.218\n",
"initial chi^2 5920.2 on 1583 obs.\n",
" Cycle: 2, Time: 0.33s, Chi**2: 5061.3 for 1583 obs., Lambda: 0.01, Delta: 0.145\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 82558 on 4251 obs.\n",
" Cycle: 0, Time: 0.56s, Chi**2: 66527 for 4251 obs., Lambda: 0.001, Delta: 0.194\n",
"initial chi^2 67366 on 4251 obs.\n",
" Cycle: 1, Time: 0.55s, Chi**2: 62076 for 4251 obs., Lambda: 0.001, Delta: 0.0785\n",
"initial chi^2 62077 on 4251 obs.\n",
" Cycle: 2, Time: 0.54s, Chi**2: 59811 for 4251 obs., Lambda: 0.001, Delta: 0.0365\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_1.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:08:46,060] Finished trial#1 resulted in value: 1000000000.0. Current best value is 17.78673118556928 with parameters: {'Limits lower bound': 57.09992999302858, 'Limits upper bound': 99.92932076301099, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.2964e+05 on 1087 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 30901 for 1087 obs., Lambda: 0.001, Delta: 0.865\n",
"initial chi^2 30901 on 1087 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 30861 for 1087 obs., Lambda: 0.001, Delta: 0.0013\n",
"initial chi^2 30861 on 1087 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 30861 for 1087 obs., Lambda: 0.001, Delta: -1.65e-06\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n",
"initial chi^2 62517 on 1087 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 31022 for 1087 obs., Lambda: 0.001, Delta: 0.504\n",
"initial chi^2 31022 on 1087 obs.\n",
" Cycle: 1, Time: 0.13s, Chi**2: 31022 for 1087 obs., Lambda: 0.001, Delta: 3.81e-06\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n",
"initial chi^2 31022 on 1087 obs.\n",
" Cycle: 0, Time: 0.15s, Chi**2: 30260 for 1087 obs., Lambda: 0.001, Delta: 0.0246\n",
"initial chi^2 30260 on 1087 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 29607 for 1087 obs., Lambda: 0.001, Delta: 0.0216\n",
"initial chi^2 29607 on 1087 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 29053 for 1087 obs., Lambda: 0.001, Delta: 0.0187\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n",
"initial chi^2 29054 on 1087 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 28595 for 1087 obs., Lambda: 0.001, Delta: 0.0158\n",
"initial chi^2 28595 on 1087 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 28224 for 1087 obs., Lambda: 0.001, Delta: 0.013\n",
"initial chi^2 28225 on 1087 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 27934 for 1087 obs., Lambda: 0.001, Delta: 0.0103\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n",
"initial chi^2 27935 on 1087 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 6087.7 for 1087 obs., Lambda: 0.001, Delta: 0.782\n",
"initial chi^2 6087.9 on 1087 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 4408.9 for 1087 obs., Lambda: 0.001, Delta: 0.276\n",
"initial chi^2 4408.9 on 1087 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 4033 for 1087 obs., Lambda: 0.001, Delta: 0.0853\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 4032.9 on 1087 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 3204.2 for 1087 obs., Lambda: 0.001, Delta: 0.205\n",
"initial chi^2 3204.2 on 1087 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 2195.7 for 1087 obs., Lambda: 0.001, Delta: 0.315\n",
"initial chi^2 2195.6 on 1087 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 2027.5 for 1087 obs., Lambda: 0.001, Delta: 0.0766\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 3.2636e+05 on 4251 obs.\n",
" Cycle: 0, Time: 1.27s, Chi**2: 1.0539e+05 for 4251 obs., Lambda: 0.001, Delta: 0.677\n",
"initial chi^2 1.0539e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.68s, Chi**2: 43945 for 4251 obs., Lambda: 0.001, Delta: 0.583\n",
"initial chi^2 43945 on 4251 obs.\n",
" Cycle: 2, Time: 0.51s, Chi**2: 38025 for 4251 obs., Lambda: 0.001, Delta: 0.135\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_2.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:08:54,085] Finished trial#2 resulted in value: 1000000000.0. Current best value is 17.78673118556928 with parameters: {'Limits lower bound': 57.09992999302858, 'Limits upper bound': 99.92932076301099, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 1.8134e+05 on 1063 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 15990 for 1063 obs., Lambda: 0.001, Delta: 0.912\n",
"initial chi^2 15990 on 1063 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 15990 for 1063 obs., Lambda: 0.001, Delta: 5.7e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 31 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_3.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 31 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:08:56,655] Finished trial#3 resulted in value: 28.360749474682915. Current best value is 17.78673118556928 with parameters: {'Limits lower bound': 57.09992999302858, 'Limits upper bound': 99.92932076301099, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 6.5222e+05 on 1132 obs.\n",
" Cycle: 0, Time: 0.13s, Chi**2: 1.3449e+05 for 1132 obs., Lambda: 0.001, Delta: 0.794\n",
"initial chi^2 1.3449e+05 on 1132 obs.\n",
" Cycle: 1, Time: 0.11s, Chi**2: 1.3449e+05 for 1132 obs., Lambda: 0.001, Delta: 2.24e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 2 variables:\n",
"initial chi^2 1.3632e+05 on 1132 obs.\n",
" Cycle: 0, Time: 0.10s, Chi**2: 1.3565e+05 for 1132 obs., Lambda: 0.001, Delta: 0.00492\n",
"initial chi^2 1.3565e+05 on 1132 obs.\n",
" Cycle: 1, Time: 0.07s, Chi**2: 1.3565e+05 for 1132 obs., Lambda: 0.001, Delta: -1.13e-08\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 1.3565e+05 on 1132 obs.\n",
" Cycle: 0, Time: 0.08s, Chi**2: 1.2782e+05 for 1132 obs., Lambda: 0.001, Delta: 0.0577\n",
"initial chi^2 1.2782e+05 on 1132 obs.\n",
" Cycle: 1, Time: 0.11s, Chi**2: 1.2143e+05 for 1132 obs., Lambda: 0.001, Delta: 0.05\n",
"initial chi^2 1.2143e+05 on 1132 obs.\n",
" Cycle: 2, Time: 0.11s, Chi**2: 1.1659e+05 for 1132 obs., Lambda: 0.001, Delta: 0.0398\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 1.1659e+05 on 1132 obs.\n",
" Cycle: 0, Time: 0.11s, Chi**2: 1.1333e+05 for 1132 obs., Lambda: 0.001, Delta: 0.0279\n",
"initial chi^2 1.1333e+05 on 1132 obs.\n",
" Cycle: 1, Time: 0.11s, Chi**2: 1.1123e+05 for 1132 obs., Lambda: 0.001, Delta: 0.0186\n",
"initial chi^2 1.1123e+05 on 1132 obs.\n",
" Cycle: 2, Time: 0.11s, Chi**2: 1.0972e+05 for 1132 obs., Lambda: 0.001, Delta: 0.0136\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n",
"initial chi^2 1.0972e+05 on 1132 obs.\n",
" Cycle: 0, Time: 0.12s, Chi**2: 18884 for 1132 obs., Lambda: 0.001, Delta: 0.828\n",
"initial chi^2 18886 on 1132 obs.\n",
" Cycle: 1, Time: 0.12s, Chi**2: 13266 for 1132 obs., Lambda: 0.001, Delta: 0.298\n",
"initial chi^2 13264 on 1132 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 9667.4 for 1132 obs., Lambda: 0.001, Delta: 0.271\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 9666.4 on 1132 obs.\n",
"new chi^2 40608 on 1132 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 24647 on 1132 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.21s, Chi**2: 7834.7 for 1132 obs., Lambda: 0.01, Delta: 0.189\n",
"initial chi^2 7834.6 on 1132 obs.\n",
" Cycle: 1, Time: 0.14s, Chi**2: 7134.5 for 1132 obs., Lambda: 0.01, Delta: 0.0894\n",
"initial chi^2 7134.4 on 1132 obs.\n",
"new chi^2 7469.3 on 1132 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 7389 on 1132 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.18s, Chi**2: 7020 for 1132 obs., Lambda: 0.01, Delta: 0.016\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 85629 on 4251 obs.\n",
" Cycle: 0, Time: 0.68s, Chi**2: 69417 for 4251 obs., Lambda: 0.001, Delta: 0.189\n",
"initial chi^2 69422 on 4251 obs.\n",
" Cycle: 1, Time: 0.59s, Chi**2: 69132 for 4251 obs., Lambda: 0.001, Delta: 0.00418\n",
"initial chi^2 69127 on 4251 obs.\n",
"new chi^2 71802 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 71794 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 71709 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 70981 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 1.11s, Chi**2: 68603 for 4251 obs., Lambda: 0.01, Delta: 0.00758\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_4.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:03,027] Finished trial#4 resulted in value: 1000000000.0. Current best value is 17.78673118556928 with parameters: {'Limits lower bound': 57.09992999302858, 'Limits upper bound': 99.92932076301099, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 1.7457e+05 on 1033 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 15326 for 1033 obs., Lambda: 0.001, Delta: 0.912\n",
"initial chi^2 15326 on 1033 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 15325 for 1033 obs., Lambda: 0.001, Delta: 9.25e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 16679 on 1033 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 15083 for 1033 obs., Lambda: 0.001, Delta: 0.0957\n",
"initial chi^2 15083 on 1033 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 15075 for 1033 obs., Lambda: 0.001, Delta: 0.00055\n",
"converged\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 15075 on 1033 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 14510 for 1033 obs., Lambda: 0.001, Delta: 0.0375\n",
"initial chi^2 14510 on 1033 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 14068 for 1033 obs., Lambda: 0.001, Delta: 0.0305\n",
"initial chi^2 14068 on 1033 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 13735 for 1033 obs., Lambda: 0.001, Delta: 0.0237\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 13735 on 1033 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 13509 for 1033 obs., Lambda: 0.001, Delta: 0.0165\n",
"initial chi^2 13509 on 1033 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 13353 for 1033 obs., Lambda: 0.001, Delta: 0.0116\n",
"initial chi^2 13353 on 1033 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 13245 for 1033 obs., Lambda: 0.001, Delta: 0.00811\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 13245 on 1033 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 9427.8 for 1033 obs., Lambda: 0.001, Delta: 0.288\n",
"initial chi^2 9427.8 on 1033 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 6364.5 for 1033 obs., Lambda: 0.001, Delta: 0.325\n",
"initial chi^2 6364.6 on 1033 obs.\n",
" Cycle: 2, Time: 0.23s, Chi**2: 4256.6 for 1033 obs., Lambda: 0.001, Delta: 0.331\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 30 variables:\n",
"initial chi^2 4256.6 on 1033 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 2429.3 for 1033 obs., Lambda: 0.001, Delta: 0.429\n",
"initial chi^2 2429.3 on 1033 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 1901.5 for 1033 obs., Lambda: 0.001, Delta: 0.217\n",
"initial chi^2 1901.4 on 1033 obs.\n",
"new chi^2 3246.6 on 1033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 3015 on 1033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 2482.5 on 1033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 2169.8 on 1033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.45s, Chi**2: 1881.7 for 1033 obs., Lambda: 0.01, Delta: 0.0104\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 30 variables:\n",
"initial chi^2 9.5701e+06 on 4251 obs.\n",
" Cycle: 0, Time: 0.67s, Chi**2: 80329 for 4251 obs., Lambda: 0.001, Delta: 0.992\n",
"initial chi^2 80296 on 4251 obs.\n",
" Cycle: 1, Time: 0.59s, Chi**2: 50948 for 4251 obs., Lambda: 0.001, Delta: 0.365\n",
"initial chi^2 50949 on 4251 obs.\n",
" Cycle: 2, Time: 0.63s, Chi**2: 47572 for 4251 obs., Lambda: 0.001, Delta: 0.0663\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_5.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:11,052] Finished trial#5 resulted in value: 1000000000.0. Current best value is 17.78673118556928 with parameters: {'Limits lower bound': 57.09992999302858, 'Limits upper bound': 99.92932076301099, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 3.2988e+05 on 1252 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 48846 for 1252 obs., Lambda: 0.001, Delta: 0.852\n",
"initial chi^2 48846 on 1252 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 48842 for 1252 obs., Lambda: 0.001, Delta: 8.53e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 62985 on 1252 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 46320 for 1252 obs., Lambda: 0.001, Delta: 0.265\n",
"initial chi^2 46320 on 1252 obs.\n",
" Cycle: 1, Time: 0.16s, Chi**2: 46150 for 1252 obs., Lambda: 0.001, Delta: 0.00367\n",
"initial chi^2 46150 on 1252 obs.\n",
" Cycle: 2, Time: 0.16s, Chi**2: 46068 for 1252 obs., Lambda: 0.001, Delta: 0.00178\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 46068 on 1252 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 35040 for 1252 obs., Lambda: 0.001, Delta: 0.239\n",
"initial chi^2 35030 on 1252 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 32711 for 1252 obs., Lambda: 0.001, Delta: 0.0662\n",
"initial chi^2 32713 on 1252 obs.\n",
" Cycle: 2, Time: 0.16s, Chi**2: 31241 for 1252 obs., Lambda: 0.001, Delta: 0.045\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 31241 on 1252 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 30147 for 1252 obs., Lambda: 0.001, Delta: 0.035\n",
"initial chi^2 30148 on 1252 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 29366 for 1252 obs., Lambda: 0.001, Delta: 0.0259\n",
"initial chi^2 29367 on 1252 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 28830 for 1252 obs., Lambda: 0.001, Delta: 0.0183\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n",
"initial chi^2 28831 on 1252 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 6728 for 1252 obs., Lambda: 0.001, Delta: 0.767\n",
"initial chi^2 6727.9 on 1252 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 5906.5 for 1252 obs., Lambda: 0.001, Delta: 0.122\n",
"initial chi^2 5905.6 on 1252 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 4567.6 for 1252 obs., Lambda: 0.001, Delta: 0.227\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 35 variables:\n",
"initial chi^2 7767.8 on 1252 obs.\n",
"new chi^2 7806.5 on 1252 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.26s, Chi**2: 5892.3 for 1252 obs., Lambda: 0.001, Delta: 0.241\n",
"initial chi^2 5893 on 1252 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 5520.1 for 1252 obs., Lambda: 0.001, Delta: 0.0633\n",
"initial chi^2 5520 on 1252 obs.\n",
"new chi^2 7292.6 on 1252 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.27s, Chi**2: 5342.3 for 1252 obs., Lambda: 0.001, Delta: 0.0322\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 35 variables:\n",
"initial chi^2 1.3379e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.59s, Chi**2: 17298 for 4251 obs., Lambda: 0.001, Delta: 0.999\n",
"initial chi^2 17297 on 4251 obs.\n",
" Cycle: 1, Time: 0.58s, Chi**2: 14396 for 4251 obs., Lambda: 0.001, Delta: 0.168\n",
"initial chi^2 14397 on 4251 obs.\n",
" Cycle: 2, Time: 0.58s, Chi**2: 14347 for 4251 obs., Lambda: 0.001, Delta: 0.00346\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_6.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:18,517] Finished trial#6 resulted in value: 9.721850683370082. Current best value is 9.721850683370082 with parameters: {'Limits lower bound': 53.63906871063119, 'Limits upper bound': 78.6436412953652, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.3625e+05 on 1738 obs.\n",
" Cycle: 0, Time: 0.25s, Chi**2: 62219 for 1738 obs., Lambda: 0.001, Delta: 0.857\n",
"initial chi^2 62219 on 1738 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 62217 for 1738 obs., Lambda: 0.001, Delta: 2.7e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 2.0512e+05 on 1738 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 56656 for 1738 obs., Lambda: 0.001, Delta: 0.724\n",
"initial chi^2 56656 on 1738 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 55900 for 1738 obs., Lambda: 0.001, Delta: 0.0133\n",
"initial chi^2 55900 on 1738 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 55558 for 1738 obs., Lambda: 0.001, Delta: 0.00612\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 55558 on 1738 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 53047 for 1738 obs., Lambda: 0.001, Delta: 0.0452\n",
"initial chi^2 53046 on 1738 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 51134 for 1738 obs., Lambda: 0.001, Delta: 0.0361\n",
"initial chi^2 51133 on 1738 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 49967 for 1738 obs., Lambda: 0.001, Delta: 0.0228\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 49966 on 1738 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 49388 for 1738 obs., Lambda: 0.001, Delta: 0.0116\n",
"initial chi^2 49388 on 1738 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 49097 for 1738 obs., Lambda: 0.001, Delta: 0.00589\n",
"initial chi^2 49097 on 1738 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 48915 for 1738 obs., Lambda: 0.001, Delta: 0.0037\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n",
"initial chi^2 48916 on 1738 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 10470 for 1738 obs., Lambda: 0.001, Delta: 0.786\n",
"initial chi^2 10471 on 1738 obs.\n",
"new chi^2 19604 on 1738 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 10692 on 1738 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 1, Time: 0.36s, Chi**2: 10334 for 1738 obs., Lambda: 0.001, Delta: 0.0131\n",
"initial chi^2 10335 on 1738 obs.\n",
"new chi^2 10499 on 1738 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 2, Time: 0.28s, Chi**2: 10198 for 1738 obs., Lambda: 0.001, Delta: 0.0133\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 34 variables:\n",
"initial chi^2 10199 on 1738 obs.\n",
"new chi^2 13020 on 1738 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 15955 on 1738 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.39s, Chi**2: 8198.8 for 1738 obs., Lambda: 0.01, Delta: 0.196\n",
"initial chi^2 8198.9 on 1738 obs.\n",
" Cycle: 1, Time: 0.26s, Chi**2: 6511.4 for 1738 obs., Lambda: 0.01, Delta: 0.206\n",
"initial chi^2 6511.7 on 1738 obs.\n",
" Cycle: 2, Time: 0.29s, Chi**2: 6151.9 for 1738 obs., Lambda: 0.01, Delta: 0.0553\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 34 variables:\n",
"initial chi^2 60707 on 4251 obs.\n",
"new chi^2 4.8164e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.83s, Chi**2: 15006 for 4251 obs., Lambda: 0.001, Delta: 0.753\n",
"initial chi^2 15005 on 4251 obs.\n",
"new chi^2 6.6278e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 33734 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.99s, Chi**2: 14609 for 4251 obs., Lambda: 0.01, Delta: 0.0264\n",
"initial chi^2 14609 on 4251 obs.\n",
"new chi^2 36860 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.70s, Chi**2: 14525 for 4251 obs., Lambda: 0.01, Delta: 0.00576\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_7.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:27,996] Finished trial#7 resulted in value: 9.782234457803876. Current best value is 9.721850683370082 with parameters: {'Limits lower bound': 53.63906871063119, 'Limits upper bound': 78.6436412953652, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 1.8498e+05 on 1086 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 16381 for 1086 obs., Lambda: 0.001, Delta: 0.911\n",
"initial chi^2 16381 on 1086 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 16380 for 1086 obs., Lambda: 0.001, Delta: 6.42e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n",
"initial chi^2 1.0276e+05 on 1086 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 93881 for 1086 obs., Lambda: 0.001, Delta: 0.0864\n",
"initial chi^2 93881 on 1086 obs.\n",
" Cycle: 1, Time: 0.14s, Chi**2: 93881 for 1086 obs., Lambda: 0.001, Delta: 5.68e-07\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 93881 on 1086 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 93378 for 1086 obs., Lambda: 0.001, Delta: 0.00535\n",
"initial chi^2 93379 on 1086 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 93030 for 1086 obs., Lambda: 0.001, Delta: 0.00373\n",
"initial chi^2 93030 on 1086 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 92750 for 1086 obs., Lambda: 0.001, Delta: 0.00301\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 92751 on 1086 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 92520 for 1086 obs., Lambda: 0.001, Delta: 0.00249\n",
"initial chi^2 92520 on 1086 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 92327 for 1086 obs., Lambda: 0.001, Delta: 0.00209\n",
"initial chi^2 92327 on 1086 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 92170 for 1086 obs., Lambda: 0.001, Delta: 0.0017\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n",
"initial chi^2 92174 on 1086 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 36861 for 1086 obs., Lambda: 0.001, Delta: 0.6\n",
"initial chi^2 36863 on 1086 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 27081 for 1086 obs., Lambda: 0.001, Delta: 0.265\n",
"initial chi^2 27093 on 1086 obs.\n",
"new chi^2 38531 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 38391 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 37512 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 34096 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 29592 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.46s, Chi**2: 26885 for 1086 obs., Lambda: 0.1, Delta: 0.00769\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 26886 on 1086 obs.\n",
"new chi^2 60674 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 38123 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 60076 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 27381 on 1086 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 0, Time: 0.43s, Chi**2: 23231 for 1086 obs., Lambda: 1, Delta: 0.136\n",
"initial chi^2 23232 on 1086 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 15302 for 1086 obs., Lambda: 1, Delta: 0.341\n",
"initial chi^2 15301 on 1086 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 15082 for 1086 obs., Lambda: 1, Delta: 0.0143\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 1.1578e+06 on 4251 obs.\n",
" Cycle: 0, Time: 0.84s, Chi**2: 4.4257e+05 for 4251 obs., Lambda: 0.001, Delta: 0.618\n",
"initial chi^2 4.4238e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.68s, Chi**2: 2.7261e+05 for 4251 obs., Lambda: 0.001, Delta: 0.384\n",
"initial chi^2 2.7225e+05 on 4251 obs.\n",
" Cycle: 2, Time: 0.52s, Chi**2: 2.5546e+05 for 4251 obs., Lambda: 0.001, Delta: 0.0617\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_8.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:36,442] Finished trial#8 resulted in value: 1000000000.0. Current best value is 9.721850683370082 with parameters: {'Limits lower bound': 53.63906871063119, 'Limits upper bound': 78.6436412953652, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': False}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.7367e+05 on 2414 obs.\n",
" Cycle: 0, Time: 0.33s, Chi**2: 74401 for 2414 obs., Lambda: 0.001, Delta: 0.87\n",
"initial chi^2 74401 on 2414 obs.\n",
" Cycle: 1, Time: 0.33s, Chi**2: 74397 for 2414 obs., Lambda: 0.001, Delta: 5.29e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 90493 on 2414 obs.\n",
" Cycle: 0, Time: 0.32s, Chi**2: 73348 for 2414 obs., Lambda: 0.001, Delta: 0.189\n",
"initial chi^2 73348 on 2414 obs.\n",
" Cycle: 1, Time: 0.32s, Chi**2: 73322 for 2414 obs., Lambda: 0.001, Delta: 0.000356\n",
"converged\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 73322 on 2414 obs.\n",
" Cycle: 0, Time: 0.31s, Chi**2: 68802 for 2414 obs., Lambda: 0.001, Delta: 0.0617\n",
"initial chi^2 68801 on 2414 obs.\n",
" Cycle: 1, Time: 0.34s, Chi**2: 65051 for 2414 obs., Lambda: 0.001, Delta: 0.0545\n",
"initial chi^2 65049 on 2414 obs.\n",
" Cycle: 2, Time: 0.34s, Chi**2: 62664 for 2414 obs., Lambda: 0.001, Delta: 0.0367\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 62663 on 2414 obs.\n",
" Cycle: 0, Time: 0.35s, Chi**2: 60946 for 2414 obs., Lambda: 0.001, Delta: 0.0274\n",
"initial chi^2 60945 on 2414 obs.\n",
" Cycle: 1, Time: 0.34s, Chi**2: 59516 for 2414 obs., Lambda: 0.001, Delta: 0.0235\n",
"initial chi^2 59515 on 2414 obs.\n",
" Cycle: 2, Time: 0.31s, Chi**2: 58366 for 2414 obs., Lambda: 0.001, Delta: 0.0193\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 58365 on 2414 obs.\n",
" Cycle: 0, Time: 0.35s, Chi**2: 23458 for 2414 obs., Lambda: 0.001, Delta: 0.598\n",
"initial chi^2 23459 on 2414 obs.\n",
" Cycle: 1, Time: 0.44s, Chi**2: 11848 for 2414 obs., Lambda: 0.001, Delta: 0.495\n",
"initial chi^2 11860 on 2414 obs.\n",
" Cycle: 2, Time: 0.44s, Chi**2: 10798 for 2414 obs., Lambda: 0.001, Delta: 0.0895\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 10796 on 2414 obs.\n",
" Cycle: 0, Time: 0.47s, Chi**2: 8365.5 for 2414 obs., Lambda: 0.001, Delta: 0.225\n",
"initial chi^2 8374.2 on 2414 obs.\n",
" Cycle: 1, Time: 0.48s, Chi**2: 5005.7 for 2414 obs., Lambda: 0.001, Delta: 0.402\n",
"initial chi^2 5006.7 on 2414 obs.\n",
"new chi^2 5172.7 on 2414 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
" Cycle: 2, Time: 0.61s, Chi**2: 5010.5 for 2414 obs., Lambda: 0.001, Delta: -0.00077\n",
"converged\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 5.6335e+06 on 4251 obs.\n",
" Cycle: 0, Time: 0.63s, Chi**2: 14294 for 4251 obs., Lambda: 0.001, Delta: 0.997\n",
"initial chi^2 14295 on 4251 obs.\n",
"new chi^2 14665 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 14746 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 14556 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 14578 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 1.19s, Chi**2: 14122 for 4251 obs., Lambda: 0.1, Delta: 0.0121\n",
"initial chi^2 14122 on 4251 obs.\n",
"new chi^2 14541 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.77s, Chi**2: 14049 for 4251 obs., Lambda: 0.1, Delta: 0.00521\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_9.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:48,764] Finished trial#9 resulted in value: 9.620295980284146. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.1635e+05 on 1015 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 19988 for 1015 obs., Lambda: 0.001, Delta: 0.908\n",
"initial chi^2 19988 on 1015 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 19902 for 1015 obs., Lambda: 0.001, Delta: 0.00433\n",
"initial chi^2 19902 on 1015 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 19902 for 1015 obs., Lambda: 0.001, Delta: -1.88e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 75606 on 1015 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 65874 for 1015 obs., Lambda: 0.001, Delta: 0.129\n",
"initial chi^2 65874 on 1015 obs.\n",
"new chi^2 73866 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 73744 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 72589 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.29s, Chi**2: 65166 for 1015 obs., Lambda: 0.01, Delta: 0.0108\n",
"initial chi^2 65166 on 1015 obs.\n",
"new chi^2 85523 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 78636 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 65785 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 0.28s, Chi**2: 64032 for 1015 obs., Lambda: 1, Delta: 0.0174\n",
"Found 1 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n",
"initial chi^2 64032 on 1015 obs.\n",
"new chi^2 84943 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 84044 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 77532 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 65057 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 0, Time: 0.38s, Chi**2: 63106 for 1015 obs., Lambda: 1, Delta: 0.0145\n",
"initial chi^2 63106 on 1015 obs.\n",
"new chi^2 65133 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 1, Time: 0.21s, Chi**2: 62528 for 1015 obs., Lambda: 1, Delta: 0.00915\n",
"initial chi^2 62528 on 1015 obs.\n",
"new chi^2 65384 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 0.24s, Chi**2: 62228 for 1015 obs., Lambda: 1, Delta: 0.00479\n",
"Found 1 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n",
"initial chi^2 62228 on 1015 obs.\n",
"new chi^2 84719 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 83925 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 78053 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 65776 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 0, Time: 0.32s, Chi**2: 62157 for 1015 obs., Lambda: 1, Delta: 0.00115\n",
"initial chi^2 62156 on 1015 obs.\n",
"new chi^2 66288 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 1, Time: 0.19s, Chi**2: 62269 for 1015 obs., Lambda: 1, Delta: -0.00181\n",
"converged\n",
"Found 1 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n",
"initial chi^2 62269 on 1015 obs.\n",
"new chi^2 68777 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 68287 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 66343 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 0.32s, Chi**2: 59659 for 1015 obs., Lambda: 0.1, Delta: 0.0419\n",
"initial chi^2 59659 on 1015 obs.\n",
"new chi^2 72931 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 62297 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 1, Time: 0.27s, Chi**2: 58992 for 1015 obs., Lambda: 1, Delta: 0.0112\n",
"initial chi^2 58992 on 1015 obs.\n",
"new chi^2 62740 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 0.24s, Chi**2: 58725 for 1015 obs., Lambda: 1, Delta: 0.00453\n",
"Found 1 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n",
"initial chi^2 58726 on 1015 obs.\n",
"new chi^2 1.1001e+05 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.1878e+05 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 1.0324e+05 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 0.34s, Chi**2: 56456 for 1015 obs., Lambda: 0.1, Delta: 0.0386\n",
"initial chi^2 56456 on 1015 obs.\n",
"new chi^2 1.0227e+05 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 60010 on 1015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 1, Time: 0.29s, Chi**2: 56598 for 1015 obs., Lambda: 1, Delta: -0.00251\n",
"converged\n",
"Found 1 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n",
"initial chi^2 4.2114e+05 on 4251 obs.\n",
"new chi^2 4.6298e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 4.5024e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.74s, Chi**2: 3.8818e+05 for 4251 obs., Lambda: 0.01, Delta: 0.0783\n",
"initial chi^2 3.8811e+05 on 4251 obs.\n",
"new chi^2 5.6436e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 5.2266e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 3.93e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 1, Time: 0.81s, Chi**2: 3.7206e+05 for 4251 obs., Lambda: 1, Delta: 0.0414\n",
"initial chi^2 3.7206e+05 on 4251 obs.\n",
"new chi^2 3.9109e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 0.62s, Chi**2: 3.6394e+05 for 4251 obs., Lambda: 1, Delta: 0.0218\n",
"Found 1 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_10.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:09:57,556] Finished trial#10 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 1.8628e+05 on 1016 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 15012 for 1016 obs., Lambda: 0.001, Delta: 0.919\n",
"initial chi^2 15012 on 1016 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 15011 for 1016 obs., Lambda: 0.001, Delta: 0.000119\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n",
"initial chi^2 16971 on 1016 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 15906 for 1016 obs., Lambda: 0.001, Delta: 0.0628\n",
"initial chi^2 15906 on 1016 obs.\n",
" Cycle: 1, Time: 0.13s, Chi**2: 15906 for 1016 obs., Lambda: 0.001, Delta: -1.9e-07\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n",
"initial chi^2 15906 on 1016 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 13618 for 1016 obs., Lambda: 0.001, Delta: 0.144\n",
"initial chi^2 13618 on 1016 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 12949 for 1016 obs., Lambda: 0.001, Delta: 0.0491\n",
"initial chi^2 12949 on 1016 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 12723 for 1016 obs., Lambda: 0.001, Delta: 0.0174\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n",
"initial chi^2 12723 on 1016 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 12614 for 1016 obs., Lambda: 0.001, Delta: 0.0086\n",
"initial chi^2 12614 on 1016 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 12551 for 1016 obs., Lambda: 0.001, Delta: 0.00497\n",
"initial chi^2 12551 on 1016 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 12515 for 1016 obs., Lambda: 0.001, Delta: 0.00283\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n",
"initial chi^2 12515 on 1016 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 6397.7 for 1016 obs., Lambda: 0.001, Delta: 0.489\n",
"initial chi^2 6397.7 on 1016 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 5050.6 for 1016 obs., Lambda: 0.001, Delta: 0.211\n",
"initial chi^2 5050.9 on 1016 obs.\n",
"new chi^2 9032.9 on 1016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
" Cycle: 2, Time: 0.32s, Chi**2: 4996 for 1016 obs., Lambda: 0.001, Delta: 0.0109\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 4993.2 on 1016 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 3988.7 for 1016 obs., Lambda: 0.001, Delta: 0.201\n",
"initial chi^2 3988.2 on 1016 obs.\n",
"new chi^2 18027 on 1016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 5336.2 on 1016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 4639.9 on 1016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.36s, Chi**2: 3720.4 for 1016 obs., Lambda: 0.01, Delta: 0.0671\n",
"initial chi^2 3720.5 on 1016 obs.\n",
"new chi^2 4944.2 on 1016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.27s, Chi**2: 3708 for 1016 obs., Lambda: 0.01, Delta: 0.00335\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 4.0543e+05 on 4251 obs.\n",
" Cycle: 0, Time: 0.97s, Chi**2: 1.8799e+05 for 4251 obs., Lambda: 0.001, Delta: 0.536\n",
"initial chi^2 1.8813e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.71s, Chi**2: 59347 for 4251 obs., Lambda: 0.001, Delta: 0.685\n",
"initial chi^2 59403 on 4251 obs.\n",
" Cycle: 2, Time: 0.59s, Chi**2: 43747 for 4251 obs., Lambda: 0.001, Delta: 0.264\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_11.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:10:05,913] Finished trial#11 resulted in value: 16.975983052947182. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.2508e+05 on 1683 obs.\n",
" Cycle: 0, Time: 0.25s, Chi**2: 61408 for 1683 obs., Lambda: 0.001, Delta: 0.856\n",
"initial chi^2 61408 on 1683 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 61406 for 1683 obs., Lambda: 0.001, Delta: 4.18e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 1.5924e+05 on 1683 obs.\n",
" Cycle: 0, Time: 0.27s, Chi**2: 63409 for 1683 obs., Lambda: 0.001, Delta: 0.602\n",
"initial chi^2 63409 on 1683 obs.\n",
" Cycle: 1, Time: 0.25s, Chi**2: 61379 for 1683 obs., Lambda: 0.001, Delta: 0.032\n",
"initial chi^2 61379 on 1683 obs.\n",
"new chi^2 61510 on 1683 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 61510 on 1683 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.31s, Chi**2: 61509 for 1683 obs., Lambda: 0.001, Delta: -0.00212\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n",
"initial chi^2 61509 on 1683 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 59324 for 1683 obs., Lambda: 0.001, Delta: 0.0355\n",
"initial chi^2 59324 on 1683 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 57518 for 1683 obs., Lambda: 0.001, Delta: 0.0304\n",
"initial chi^2 57517 on 1683 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 56213 for 1683 obs., Lambda: 0.001, Delta: 0.0227\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n",
"initial chi^2 56212 on 1683 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 55272 for 1683 obs., Lambda: 0.001, Delta: 0.0167\n",
"initial chi^2 55271 on 1683 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 54366 for 1683 obs., Lambda: 0.001, Delta: 0.0164\n",
"initial chi^2 54365 on 1683 obs.\n",
" Cycle: 2, Time: 0.24s, Chi**2: 53230 for 1683 obs., Lambda: 0.001, Delta: 0.0209\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n",
"initial chi^2 53229 on 1683 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 33731 for 1683 obs., Lambda: 0.001, Delta: 0.366\n",
"initial chi^2 33731 on 1683 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 20193 for 1683 obs., Lambda: 0.001, Delta: 0.401\n",
"initial chi^2 20193 on 1683 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 14591 for 1683 obs., Lambda: 0.001, Delta: 0.277\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 14591 on 1683 obs.\n",
" Cycle: 0, Time: 0.27s, Chi**2: 8521.4 for 1683 obs., Lambda: 0.001, Delta: 0.416\n",
"initial chi^2 8530.3 on 1683 obs.\n",
" Cycle: 1, Time: 0.34s, Chi**2: 6783.5 for 1683 obs., Lambda: 0.001, Delta: 0.205\n",
"initial chi^2 6783.2 on 1683 obs.\n",
" Cycle: 2, Time: 0.32s, Chi**2: 6679.7 for 1683 obs., Lambda: 0.001, Delta: 0.0153\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 82845 on 4251 obs.\n",
" Cycle: 0, Time: 0.58s, Chi**2: 33294 for 4251 obs., Lambda: 0.001, Delta: 0.598\n",
"initial chi^2 33293 on 4251 obs.\n",
" Cycle: 1, Time: 0.56s, Chi**2: 32618 for 4251 obs., Lambda: 0.001, Delta: 0.0202\n",
"initial chi^2 32618 on 4251 obs.\n",
"new chi^2 32985 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 32985 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 32980 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 32934 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 1.04s, Chi**2: 32702 for 4251 obs., Lambda: 0.01, Delta: -0.00258\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_12.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:10:15,367] Finished trial#12 resulted in value: 14.677792188461428. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 9.5309e+05 on 2175 obs.\n",
" Cycle: 0, Time: 0.25s, Chi**2: 1.8464e+05 for 2175 obs., Lambda: 0.001, Delta: 0.806\n",
"initial chi^2 1.8464e+05 on 2175 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 1.8463e+05 for 2175 obs., Lambda: 0.001, Delta: 8.51e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 1.9104e+05 on 2175 obs.\n",
"new chi^2 2.3269e+05 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 2.0504e+05 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 1.9214e+05 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 0.39s, Chi**2: 1.9105e+05 for 2175 obs., Lambda: 0.1, Delta: -5.96e-05\n",
"converged\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 1.9105e+05 on 2175 obs.\n",
"new chi^2 2.1767e+05 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.26s, Chi**2: 1.9016e+05 for 2175 obs., Lambda: 0.001, Delta: 0.00462\n",
"initial chi^2 1.9016e+05 on 2175 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 1.8903e+05 for 2175 obs., Lambda: 0.001, Delta: 0.00599\n",
"initial chi^2 1.8902e+05 on 2175 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 1.5981e+05 for 2175 obs., Lambda: 0.001, Delta: 0.155\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 1.5981e+05 on 2175 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 1.5401e+05 for 2175 obs., Lambda: 0.001, Delta: 0.0363\n",
"initial chi^2 1.5401e+05 on 2175 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 1.4469e+05 for 2175 obs., Lambda: 0.001, Delta: 0.0605\n",
"initial chi^2 1.4469e+05 on 2175 obs.\n",
"new chi^2 2.0578e+05 on 2175 obs., 9 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
" Cycle: 2, Time: 0.26s, Chi**2: 1.4401e+05 for 2175 obs., Lambda: 0.001, Delta: 0.00471\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 1.4401e+05 on 2175 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 1.01e+05 for 2175 obs., Lambda: 0.001, Delta: 0.299\n",
"initial chi^2 1.01e+05 on 2175 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 69256 for 2175 obs., Lambda: 0.001, Delta: 0.314\n",
"initial chi^2 69255 on 2175 obs.\n",
"new chi^2 79204 on 2175 obs., 9 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
" Cycle: 2, Time: 0.37s, Chi**2: 53652 for 2175 obs., Lambda: 0.001, Delta: 0.225\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 53652 on 2175 obs.\n",
"new chi^2 98511 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 87948 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 58221 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 0.56s, Chi**2: 50644 for 2175 obs., Lambda: 0.1, Delta: 0.0561\n",
"initial chi^2 50644 on 2175 obs.\n",
"new chi^2 60857 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.35s, Chi**2: 49022 for 2175 obs., Lambda: 0.1, Delta: 0.032\n",
"initial chi^2 49023 on 2175 obs.\n",
"new chi^2 64243 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 49550 on 2175 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 0.41s, Chi**2: 47993 for 2175 obs., Lambda: 1, Delta: 0.021\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 1.147e+07 on 4251 obs.\n",
"new chi^2 1.1783e+07 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.1665e+07 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 1.1597e+07 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 1.01s, Chi**2: 1.1504e+07 for 4251 obs., Lambda: 0.1, Delta: -0.00294\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_13.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:10:23,602] Finished trial#13 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.8783e+05 on 2080 obs.\n",
" Cycle: 0, Time: 0.31s, Chi**2: 65910 for 2080 obs., Lambda: 0.001, Delta: 0.865\n",
"initial chi^2 65910 on 2080 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 65905 for 2080 obs., Lambda: 0.001, Delta: 6.69e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n",
"initial chi^2 68309 on 2080 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 68297 for 2080 obs., Lambda: 0.001, Delta: 0.000171\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 68297 on 2080 obs.\n",
" Cycle: 0, Time: 0.27s, Chi**2: 65637 for 2080 obs., Lambda: 0.001, Delta: 0.0389\n",
"initial chi^2 65637 on 2080 obs.\n",
" Cycle: 1, Time: 0.30s, Chi**2: 63588 for 2080 obs., Lambda: 0.001, Delta: 0.0312\n",
"initial chi^2 63588 on 2080 obs.\n",
" Cycle: 2, Time: 0.29s, Chi**2: 62241 for 2080 obs., Lambda: 0.001, Delta: 0.0212\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 62395 on 2080 obs.\n",
" Cycle: 0, Time: 0.27s, Chi**2: 61524 for 2080 obs., Lambda: 0.001, Delta: 0.014\n",
"initial chi^2 61524 on 2080 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 60791 for 2080 obs., Lambda: 0.001, Delta: 0.0119\n",
"initial chi^2 60790 on 2080 obs.\n",
" Cycle: 2, Time: 0.28s, Chi**2: 59971 for 2080 obs., Lambda: 0.001, Delta: 0.0135\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 59971 on 2080 obs.\n",
" Cycle: 0, Time: 0.26s, Chi**2: 58959 for 2080 obs., Lambda: 0.001, Delta: 0.0169\n",
"initial chi^2 58959 on 2080 obs.\n",
" Cycle: 1, Time: 0.26s, Chi**2: 57798 for 2080 obs., Lambda: 0.001, Delta: 0.0197\n",
"initial chi^2 57798 on 2080 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 56683 for 2080 obs., Lambda: 0.001, Delta: 0.0193\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 56683 on 2080 obs.\n",
" Cycle: 0, Time: 0.28s, Chi**2: 49589 for 2080 obs., Lambda: 0.001, Delta: 0.125\n",
"initial chi^2 49591 on 2080 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 42903 for 2080 obs., Lambda: 0.001, Delta: 0.135\n",
"initial chi^2 42902 on 2080 obs.\n",
" Cycle: 2, Time: 0.27s, Chi**2: 42340 for 2080 obs., Lambda: 0.001, Delta: 0.0131\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 2.3528e+05 on 4251 obs.\n",
" Cycle: 0, Time: 0.38s, Chi**2: 2.0313e+05 for 4251 obs., Lambda: 0.001, Delta: 0.137\n",
"initial chi^2 2.0313e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.40s, Chi**2: 2.0137e+05 for 4251 obs., Lambda: 0.001, Delta: 0.00868\n",
"initial chi^2 2.0137e+05 on 4251 obs.\n",
" Cycle: 2, Time: 0.36s, Chi**2: 2.0098e+05 for 4251 obs., Lambda: 0.001, Delta: 0.00195\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_14.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:10:31,644] Finished trial#14 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 9.6369e+05 on 2234 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 1.8384e+05 for 2234 obs., Lambda: 0.001, Delta: 0.809\n",
"initial chi^2 1.8384e+05 on 2234 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 1.8384e+05 for 2234 obs., Lambda: 0.001, Delta: 1.71e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n",
"initial chi^2 1.8384e+05 on 2234 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 1.8384e+05 for 2234 obs., Lambda: 0.001, Delta: 1.26e-08\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 1.8384e+05 on 2234 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 1.6748e+05 for 2234 obs., Lambda: 0.001, Delta: 0.089\n",
"initial chi^2 1.6748e+05 on 2234 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 1.5051e+05 for 2234 obs., Lambda: 0.001, Delta: 0.101\n",
"initial chi^2 1.505e+05 on 2234 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 1.4419e+05 for 2234 obs., Lambda: 0.001, Delta: 0.042\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 1.4419e+05 on 2234 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 1.4067e+05 for 2234 obs., Lambda: 0.001, Delta: 0.0244\n",
"initial chi^2 1.4067e+05 on 2234 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 1.3852e+05 for 2234 obs., Lambda: 0.001, Delta: 0.0153\n",
"initial chi^2 1.3852e+05 on 2234 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 1.3724e+05 for 2234 obs., Lambda: 0.001, Delta: 0.00928\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n",
"initial chi^2 1.3724e+05 on 2234 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 82756 for 2234 obs., Lambda: 0.001, Delta: 0.397\n",
"initial chi^2 82747 on 2234 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 33326 for 2234 obs., Lambda: 0.001, Delta: 0.597\n",
"initial chi^2 33315 on 2234 obs.\n",
" Cycle: 2, Time: 0.29s, Chi**2: 26583 for 2234 obs., Lambda: 0.001, Delta: 0.202\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 26583 on 2234 obs.\n",
"new chi^2 29607 on 2234 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.40s, Chi**2: 24717 for 2234 obs., Lambda: 0.001, Delta: 0.0702\n",
"initial chi^2 24717 on 2234 obs.\n",
" Cycle: 1, Time: 0.34s, Chi**2: 17196 for 2234 obs., Lambda: 0.001, Delta: 0.304\n",
"initial chi^2 17196 on 2234 obs.\n",
" Cycle: 2, Time: 0.34s, Chi**2: 16889 for 2234 obs., Lambda: 0.001, Delta: 0.0179\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 42479 on 4251 obs.\n",
"new chi^2 3.5639e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 3.4612e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 2.3036e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 51777 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 0, Time: 1.13s, Chi**2: 41864 for 4251 obs., Lambda: 1, Delta: 0.0145\n",
"initial chi^2 41863 on 4251 obs.\n",
" Cycle: 1, Time: 0.63s, Chi**2: 40803 for 4251 obs., Lambda: 1, Delta: 0.0253\n",
"initial chi^2 40804 on 4251 obs.\n",
" Cycle: 2, Time: 0.61s, Chi**2: 40334 for 4251 obs., Lambda: 1, Delta: 0.0115\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_15.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:10:40,636] Finished trial#15 resulted in value: 16.30069062819214. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.3033e+05 on 1232 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 23918 for 1232 obs., Lambda: 0.001, Delta: 0.896\n",
"initial chi^2 23918 on 1232 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 22312 for 1232 obs., Lambda: 0.001, Delta: 0.0671\n",
"initial chi^2 22312 on 1232 obs.\n",
"new chi^2 22358 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 22358 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.30s, Chi**2: 22358 for 1232 obs., Lambda: 0.001, Delta: -0.00206\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n",
"initial chi^2 94718 on 1232 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 91047 for 1232 obs., Lambda: 0.001, Delta: 0.0388\n",
"initial chi^2 91047 on 1232 obs.\n",
" Cycle: 1, Time: 0.16s, Chi**2: 90752 for 1232 obs., Lambda: 0.001, Delta: 0.00324\n",
"initial chi^2 90752 on 1232 obs.\n",
" Cycle: 2, Time: 0.16s, Chi**2: 90777 for 1232 obs., Lambda: 0.001, Delta: -0.000272\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 90777 on 1232 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 89078 for 1232 obs., Lambda: 0.001, Delta: 0.0187\n",
"initial chi^2 89080 on 1232 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 87982 for 1232 obs., Lambda: 0.001, Delta: 0.0123\n",
"initial chi^2 87983 on 1232 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 87214 for 1232 obs., Lambda: 0.001, Delta: 0.00874\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 87215 on 1232 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 86683 for 1232 obs., Lambda: 0.001, Delta: 0.0061\n",
"initial chi^2 86683 on 1232 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 86325 for 1232 obs., Lambda: 0.001, Delta: 0.00413\n",
"initial chi^2 86326 on 1232 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 86088 for 1232 obs., Lambda: 0.001, Delta: 0.00275\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n",
"initial chi^2 86088 on 1232 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 58723 for 1232 obs., Lambda: 0.001, Delta: 0.318\n",
"initial chi^2 58723 on 1232 obs.\n",
" Cycle: 1, Time: 0.25s, Chi**2: 43271 for 1232 obs., Lambda: 0.001, Delta: 0.263\n",
"initial chi^2 43270 on 1232 obs.\n",
"new chi^2 1.2536e+05 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 1.2526e+05 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 1.2514e+05 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.2399e+05 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 1.1578e+05 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 55157 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 3.46s, Chi**2: 42728 for 1232 obs., Lambda: 1, Delta: 0.0125\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 42732 on 1232 obs.\n",
"new chi^2 1.2248e+05 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 43260 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 86269 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 54663 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 0, Time: 0.72s, Chi**2: 38322 for 1232 obs., Lambda: 1, Delta: 0.103\n",
"initial chi^2 38322 on 1232 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 24728 for 1232 obs., Lambda: 1, Delta: 0.355\n",
"initial chi^2 24729 on 1232 obs.\n",
"new chi^2 27980 on 1232 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.32s, Chi**2: 22844 for 1232 obs., Lambda: 1, Delta: 0.0762\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 4.3375e+05 on 4251 obs.\n",
" Cycle: 0, Time: 0.73s, Chi**2: 2.2781e+05 for 4251 obs., Lambda: 0.001, Delta: 0.475\n",
"initial chi^2 2.2781e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.60s, Chi**2: 1.9436e+05 for 4251 obs., Lambda: 0.001, Delta: 0.147\n",
"initial chi^2 1.9436e+05 on 4251 obs.\n",
" Cycle: 2, Time: 0.57s, Chi**2: 1.8932e+05 for 4251 obs., Lambda: 0.001, Delta: 0.0259\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_16.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:10:53,014] Finished trial#16 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.1631e+05 on 1065 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 29495 for 1065 obs., Lambda: 0.001, Delta: 0.864\n",
"initial chi^2 29495 on 1065 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 29494 for 1065 obs., Lambda: 0.001, Delta: 3.87e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n",
"initial chi^2 1.1101e+05 on 1065 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 1.0594e+05 for 1065 obs., Lambda: 0.001, Delta: 0.0457\n",
"initial chi^2 1.0594e+05 on 1065 obs.\n",
" Cycle: 1, Time: 0.13s, Chi**2: 1.0594e+05 for 1065 obs., Lambda: 0.001, Delta: 7.33e-07\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 1.0594e+05 on 1065 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 1.0533e+05 for 1065 obs., Lambda: 0.001, Delta: 0.00574\n",
"initial chi^2 1.0533e+05 on 1065 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 1.0473e+05 for 1065 obs., Lambda: 0.001, Delta: 0.00572\n",
"initial chi^2 1.0472e+05 on 1065 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 1.0398e+05 for 1065 obs., Lambda: 0.001, Delta: 0.00712\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n",
"initial chi^2 1.0398e+05 on 1065 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 1.0275e+05 for 1065 obs., Lambda: 0.001, Delta: 0.0118\n",
"initial chi^2 1.0275e+05 on 1065 obs.\n",
" Cycle: 1, Time: 0.16s, Chi**2: 1.0072e+05 for 1065 obs., Lambda: 0.001, Delta: 0.0197\n",
"initial chi^2 1.0072e+05 on 1065 obs.\n",
" Cycle: 2, Time: 0.16s, Chi**2: 98584 for 1065 obs., Lambda: 0.001, Delta: 0.0213\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n",
"initial chi^2 98584 on 1065 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 79537 for 1065 obs., Lambda: 0.001, Delta: 0.193\n",
"initial chi^2 79536 on 1065 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 67700 for 1065 obs., Lambda: 0.001, Delta: 0.149\n",
"initial chi^2 67698 on 1065 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 59366 for 1065 obs., Lambda: 0.001, Delta: 0.123\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 59365 on 1065 obs.\n",
"new chi^2 62563 on 1065 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.30s, Chi**2: 58567 for 1065 obs., Lambda: 0.001, Delta: 0.0134\n",
"initial chi^2 58570 on 1065 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 48618 for 1065 obs., Lambda: 0.001, Delta: 0.17\n",
"initial chi^2 48613 on 1065 obs.\n",
"new chi^2 65592 on 1065 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 65408 on 1065 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 62055 on 1065 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 54627 on 1065 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.40s, Chi**2: 41726 for 1065 obs., Lambda: 0.1, Delta: 0.142\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 9.4741e+05 on 4251 obs.\n",
" Cycle: 0, Time: 0.68s, Chi**2: 6.5962e+05 for 4251 obs., Lambda: 0.001, Delta: 0.304\n",
"initial chi^2 6.5962e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.64s, Chi**2: 6.2392e+05 for 4251 obs., Lambda: 0.001, Delta: 0.0541\n",
"initial chi^2 6.2392e+05 on 4251 obs.\n",
" Cycle: 2, Time: 0.67s, Chi**2: 6.1608e+05 for 4251 obs., Lambda: 0.001, Delta: 0.0126\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_17.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:11:00,921] Finished trial#17 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.6951e+05 on 2062 obs.\n",
" Cycle: 0, Time: 0.30s, Chi**2: 64396 for 2062 obs., Lambda: 0.001, Delta: 0.863\n",
"initial chi^2 64396 on 2062 obs.\n",
" Cycle: 1, Time: 0.28s, Chi**2: 64395 for 2062 obs., Lambda: 0.001, Delta: 1.64e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 73259 on 2062 obs.\n",
" Cycle: 0, Time: 0.26s, Chi**2: 63612 for 2062 obs., Lambda: 0.001, Delta: 0.132\n",
"initial chi^2 63612 on 2062 obs.\n",
" Cycle: 1, Time: 0.27s, Chi**2: 63371 for 2062 obs., Lambda: 0.001, Delta: 0.00377\n",
"initial chi^2 63371 on 2062 obs.\n",
" Cycle: 2, Time: 0.27s, Chi**2: 63318 for 2062 obs., Lambda: 0.001, Delta: 0.000849\n",
"converged\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 63318 on 2062 obs.\n",
" Cycle: 0, Time: 0.29s, Chi**2: 60792 for 2062 obs., Lambda: 0.001, Delta: 0.0399\n",
"initial chi^2 60791 on 2062 obs.\n",
" Cycle: 1, Time: 0.31s, Chi**2: 58723 for 2062 obs., Lambda: 0.001, Delta: 0.034\n",
"initial chi^2 58722 on 2062 obs.\n",
" Cycle: 2, Time: 0.27s, Chi**2: 57193 for 2062 obs., Lambda: 0.001, Delta: 0.026\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 57192 on 2062 obs.\n",
" Cycle: 0, Time: 0.28s, Chi**2: 56082 for 2062 obs., Lambda: 0.001, Delta: 0.0194\n",
"initial chi^2 56081 on 2062 obs.\n",
" Cycle: 1, Time: 0.28s, Chi**2: 55032 for 2062 obs., Lambda: 0.001, Delta: 0.0187\n",
"initial chi^2 55032 on 2062 obs.\n",
" Cycle: 2, Time: 0.28s, Chi**2: 53830 for 2062 obs., Lambda: 0.001, Delta: 0.0218\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 53829 on 2062 obs.\n",
" Cycle: 0, Time: 0.28s, Chi**2: 35152 for 2062 obs., Lambda: 0.001, Delta: 0.347\n",
"initial chi^2 35152 on 2062 obs.\n",
" Cycle: 1, Time: 0.33s, Chi**2: 27811 for 2062 obs., Lambda: 0.001, Delta: 0.209\n",
"initial chi^2 27799 on 2062 obs.\n",
"new chi^2 64811 on 2062 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 42633 on 2062 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.54s, Chi**2: 24326 for 2062 obs., Lambda: 0.001, Delta: 0.125\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 31 variables:\n",
"initial chi^2 24341 on 2062 obs.\n",
" Cycle: 0, Time: 0.45s, Chi**2: 19323 for 2062 obs., Lambda: 0.001, Delta: 0.206\n",
"initial chi^2 19328 on 2062 obs.\n",
" Cycle: 1, Time: 0.46s, Chi**2: 17446 for 2062 obs., Lambda: 0.001, Delta: 0.0974\n",
"initial chi^2 17449 on 2062 obs.\n",
"new chi^2 19014 on 2062 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
" Cycle: 2, Time: 0.55s, Chi**2: 16930 for 2062 obs., Lambda: 0.001, Delta: 0.0297\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 31 variables:\n",
"initial chi^2 3.9411e+07 on 4251 obs.\n",
" Cycle: 0, Time: 8.13s, Chi**2: 1.6112e+06 for 4251 obs., Lambda: 0.001, Delta: 0.959\n",
"initial chi^2 1.6135e+06 on 4251 obs.\n",
" Cycle: 1, Time: 24.50s, Chi**2: 1.1531e+06 for 4251 obs., Lambda: 0.001, Delta: 0.285\n",
"initial chi^2 1.1577e+06 on 4251 obs.\n",
" Cycle: 2, Time: 8.13s, Chi**2: 8.017e+05 for 4251 obs., Lambda: 0.001, Delta: 0.308\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_18.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:11:58,392] Finished trial#18 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.1859e+05 on 2337 obs.\n",
" Cycle: 0, Time: 0.38s, Chi**2: 67785 for 2337 obs., Lambda: 0.001, Delta: 0.869\n",
"initial chi^2 67785 on 2337 obs.\n",
" Cycle: 1, Time: 0.32s, Chi**2: 67784 for 2337 obs., Lambda: 0.001, Delta: 1.67e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n",
"initial chi^2 4.233e+08 on 2337 obs.\n",
"new chi^2 3.6145e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.3573e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 4.7174e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 2.5279e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
"new chi^2 2.5625e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n",
"ouch #3 chisq1 2.56246e+21.4 stuck > chisq0 4.23301e+08.4\n",
" Cycle: 0, Time: 0.53s, Chi**2: 2.5625e+21 for 2337 obs., Lambda: 100, Delta: -6.05e+12\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 4.233e+08 on 2337 obs.\n",
"new chi^2 3.6214e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.3553e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 4.7168e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 2.5298e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
"new chi^2 2.5625e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n",
"ouch #3 chisq1 2.56246e+21.4 stuck > chisq0 4.23301e+08.4\n",
" Cycle: 0, Time: 0.55s, Chi**2: 2.5625e+21 for 2337 obs., Lambda: 100, Delta: -6.05e+12\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n",
"initial chi^2 4.233e+08 on 2337 obs.\n",
"new chi^2 3.6214e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.3553e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 4.7168e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 2.5298e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
"new chi^2 2.5625e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n",
"ouch #3 chisq1 2.56246e+21.4 stuck > chisq0 4.23301e+08.4\n",
" Cycle: 0, Time: 0.55s, Chi**2: 2.5625e+21 for 2337 obs., Lambda: 100, Delta: -6.05e+12\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n",
"initial chi^2 4.233e+08 on 2337 obs.\n",
"new chi^2 3.6083e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.3892e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 4.7282e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 2.5326e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
"new chi^2 2.5624e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n",
"ouch #3 chisq1 2.56245e+21.4 stuck > chisq0 4.23301e+08.4\n",
" Cycle: 0, Time: 0.85s, Chi**2: 2.5624e+21 for 2337 obs., Lambda: 100, Delta: -6.05e+12\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 33 variables:\n",
"initial chi^2 4.233e+08 on 2337 obs.\n",
"new chi^2 3.8709e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.0996e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 4.3677e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 2.9818e+20 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
"new chi^2 2.5291e+21 on 2337 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n",
"ouch #3 chisq1 2.52915e+21.4 stuck > chisq0 4.23301e+08.4\n",
" Cycle: 0, Time: 1.04s, Chi**2: 2.5291e+21 for 2337 obs., Lambda: 100, Delta: -5.97e+12\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 33 variables:\n",
"initial chi^2 5.2077e+08 on 4251 obs.\n",
"new chi^2 4.3757e+21 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 7.4318e+19 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 5.1341e+21 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 7.8695e+19 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
"new chi^2 2.9122e+21 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n",
"ouch #3 chisq1 2.91224e+21.4 stuck > chisq0 5.20771e+08.4\n",
" Cycle: 0, Time: 1.07s, Chi**2: 2.9122e+21 for 4251 obs., Lambda: 100, Delta: -5.59e+12\n",
"converged\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_19.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:06,817] Finished trial#19 resulted in value: 100.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.0816e+05 on 1257 obs.\n",
" Cycle: 0, Time: 0.15s, Chi**2: 59813 for 1257 obs., Lambda: 0.001, Delta: 0.853\n",
"initial chi^2 59813 on 1257 obs.\n",
" Cycle: 1, Time: 0.14s, Chi**2: 59812 for 1257 obs., Lambda: 0.001, Delta: 1.67e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 63862 on 1257 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 57540 for 1257 obs., Lambda: 0.001, Delta: 0.099\n",
"initial chi^2 57540 on 1257 obs.\n",
" Cycle: 1, Time: 0.14s, Chi**2: 57517 for 1257 obs., Lambda: 0.001, Delta: 0.000391\n",
"converged\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 57517 on 1257 obs.\n",
" Cycle: 0, Time: 0.13s, Chi**2: 52836 for 1257 obs., Lambda: 0.001, Delta: 0.0814\n",
"initial chi^2 52834 on 1257 obs.\n",
" Cycle: 1, Time: 0.13s, Chi**2: 49523 for 1257 obs., Lambda: 0.001, Delta: 0.0627\n",
"initial chi^2 49521 on 1257 obs.\n",
" Cycle: 2, Time: 0.13s, Chi**2: 47528 for 1257 obs., Lambda: 0.001, Delta: 0.0402\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 47528 on 1257 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 46301 for 1257 obs., Lambda: 0.001, Delta: 0.0258\n",
"initial chi^2 46301 on 1257 obs.\n",
" Cycle: 1, Time: 0.13s, Chi**2: 45561 for 1257 obs., Lambda: 0.001, Delta: 0.016\n",
"initial chi^2 45561 on 1257 obs.\n",
" Cycle: 2, Time: 0.13s, Chi**2: 45087 for 1257 obs., Lambda: 0.001, Delta: 0.0104\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 45087 on 1257 obs.\n",
" Cycle: 0, Time: 0.13s, Chi**2: 8688.8 for 1257 obs., Lambda: 0.001, Delta: 0.807\n",
"initial chi^2 8689.7 on 1257 obs.\n",
"new chi^2 3.5864e+05 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 3.7111e+05 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 3.1588e+05 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 55600 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.86s, Chi**2: 7391.5 for 1257 obs., Lambda: 0.1, Delta: 0.149\n",
"initial chi^2 7391.2 on 1257 obs.\n",
" Cycle: 2, Time: 0.14s, Chi**2: 6084.5 for 1257 obs., Lambda: 0.1, Delta: 0.177\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 6084.3 on 1257 obs.\n",
"new chi^2 21436 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 18687 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.25s, Chi**2: 4552.2 for 1257 obs., Lambda: 0.01, Delta: 0.252\n",
"initial chi^2 4552.3 on 1257 obs.\n",
"new chi^2 5498.8 on 1257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.20s, Chi**2: 4085.4 for 1257 obs., Lambda: 0.01, Delta: 0.103\n",
"initial chi^2 4085.2 on 1257 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 3761.4 for 1257 obs., Lambda: 0.01, Delta: 0.0793\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 4.0144e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.65s, Chi**2: 15320 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 15326 on 4251 obs.\n",
" Cycle: 1, Time: 0.65s, Chi**2: 13553 for 4251 obs., Lambda: 0.001, Delta: 0.116\n",
"initial chi^2 13554 on 4251 obs.\n",
" Cycle: 2, Time: 0.66s, Chi**2: 12967 for 4251 obs., Lambda: 0.001, Delta: 0.0433\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_20.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:14,301] Finished trial#20 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.4451e+05 on 1751 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 88156 for 1751 obs., Lambda: 0.001, Delta: 0.838\n",
"initial chi^2 88156 on 1751 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 88151 for 1751 obs., Lambda: 0.001, Delta: 5.39e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n",
"initial chi^2 1.1092e+05 on 1751 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 87699 for 1751 obs., Lambda: 0.001, Delta: 0.209\n",
"initial chi^2 87699 on 1751 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 87551 for 1751 obs., Lambda: 0.001, Delta: 0.00168\n",
"initial chi^2 87551 on 1751 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 86642 for 1751 obs., Lambda: 0.001, Delta: 0.0104\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 86642 on 1751 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 83683 for 1751 obs., Lambda: 0.001, Delta: 0.0342\n",
"initial chi^2 83684 on 1751 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 80615 for 1751 obs., Lambda: 0.001, Delta: 0.0367\n",
"initial chi^2 80615 on 1751 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 77686 for 1751 obs., Lambda: 0.001, Delta: 0.0363\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 77685 on 1751 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 75808 for 1751 obs., Lambda: 0.001, Delta: 0.0242\n",
"initial chi^2 75807 on 1751 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 74064 for 1751 obs., Lambda: 0.001, Delta: 0.023\n",
"initial chi^2 74064 on 1751 obs.\n",
" Cycle: 2, Time: 0.23s, Chi**2: 72185 for 1751 obs., Lambda: 0.001, Delta: 0.0254\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 72185 on 1751 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 12017 for 1751 obs., Lambda: 0.001, Delta: 0.834\n",
"initial chi^2 12017 on 1751 obs.\n",
"new chi^2 12364 on 1751 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.30s, Chi**2: 11569 for 1751 obs., Lambda: 0.001, Delta: 0.0372\n",
"initial chi^2 11574 on 1751 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 8417.2 for 1751 obs., Lambda: 0.001, Delta: 0.273\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 30 variables:\n",
"initial chi^2 8416.8 on 1751 obs.\n",
" Cycle: 0, Time: 0.26s, Chi**2: 6850.7 for 1751 obs., Lambda: 0.001, Delta: 0.186\n",
"initial chi^2 6852.4 on 1751 obs.\n",
"new chi^2 7520.9 on 1751 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.34s, Chi**2: 5879.7 for 1751 obs., Lambda: 0.001, Delta: 0.142\n",
"initial chi^2 5879.7 on 1751 obs.\n",
"new chi^2 67122 on 1751 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 13795 on 1751 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 6584.3 on 1751 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.49s, Chi**2: 5773.8 for 1751 obs., Lambda: 0.01, Delta: 0.018\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 30 variables:\n",
"initial chi^2 4.5411e+08 on 4251 obs.\n",
" Cycle: 0, Time: 0.58s, Chi**2: 19928 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 19929 on 4251 obs.\n",
" Cycle: 1, Time: 0.58s, Chi**2: 15146 for 4251 obs., Lambda: 0.001, Delta: 0.24\n",
"initial chi^2 15146 on 4251 obs.\n",
" Cycle: 2, Time: 0.58s, Chi**2: 14881 for 4251 obs., Lambda: 0.001, Delta: 0.0175\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_21.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:23,082] Finished trial#21 resulted in value: 9.901240330549141. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.9811e+05 on 2136 obs.\n",
" Cycle: 0, Time: 0.26s, Chi**2: 92224 for 2136 obs., Lambda: 0.001, Delta: 0.846\n",
"initial chi^2 92224 on 2136 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 92173 for 2136 obs., Lambda: 0.001, Delta: 0.000559\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 97393 on 2136 obs.\n",
"new chi^2 1.0881e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.0709e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 1.0034e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 0.39s, Chi**2: 97523 for 2136 obs., Lambda: 0.1, Delta: -0.00134\n",
"converged\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 97523 on 2136 obs.\n",
"new chi^2 1.0581e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.0415e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.38s, Chi**2: 97771 for 2136 obs., Lambda: 0.01, Delta: -0.00254\n",
"converged\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 97771 on 2136 obs.\n",
"new chi^2 1.0293e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 1.0185e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.36s, Chi**2: 96209 for 2136 obs., Lambda: 0.01, Delta: 0.016\n",
"initial chi^2 96209 on 2136 obs.\n",
"new chi^2 98874 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.27s, Chi**2: 93781 for 2136 obs., Lambda: 0.01, Delta: 0.0252\n",
"initial chi^2 93781 on 2136 obs.\n",
"new chi^2 96094 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.27s, Chi**2: 91436 for 2136 obs., Lambda: 0.01, Delta: 0.025\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n",
"initial chi^2 91436 on 2136 obs.\n",
" Cycle: 0, Time: 0.26s, Chi**2: 23588 for 2136 obs., Lambda: 0.001, Delta: 0.742\n",
"initial chi^2 23596 on 2136 obs.\n",
"new chi^2 45263 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 30522 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 24819 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.46s, Chi**2: 20516 for 2136 obs., Lambda: 0.01, Delta: 0.131\n",
"initial chi^2 20516 on 2136 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 19446 for 2136 obs., Lambda: 0.01, Delta: 0.0521\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 22280 on 2136 obs.\n",
"new chi^2 1.6012e+05 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 23684 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.55s, Chi**2: 13701 for 2136 obs., Lambda: 0.01, Delta: 0.385\n",
"initial chi^2 13701 on 2136 obs.\n",
" Cycle: 1, Time: 0.34s, Chi**2: 7231.1 for 2136 obs., Lambda: 0.01, Delta: 0.472\n",
"initial chi^2 7230.4 on 2136 obs.\n",
" Cycle: 2, Time: 0.37s, Chi**2: 6094.8 for 2136 obs., Lambda: 0.01, Delta: 0.157\n",
"Found 10 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 1.4807e+10 on 4251 obs.\n",
" Cycle: 0, Time: 0.61s, Chi**2: 1.4815e+10 for 4251 obs., Lambda: 0.001, Delta: -0.000526\n",
"converged\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_22.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:31,207] Finished trial#22 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.857e+05 on 1510 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 68985 for 1510 obs., Lambda: 0.001, Delta: 0.858\n",
"initial chi^2 68985 on 1510 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 68984 for 1510 obs., Lambda: 0.001, Delta: 1.67e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n",
"initial chi^2 75294 on 1510 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 68219 for 1510 obs., Lambda: 0.001, Delta: 0.094\n",
"initial chi^2 68219 on 1510 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 68068 for 1510 obs., Lambda: 0.001, Delta: 0.00221\n",
"initial chi^2 68068 on 1510 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 67353 for 1510 obs., Lambda: 0.001, Delta: 0.0105\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 67353 on 1510 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 62868 for 1510 obs., Lambda: 0.001, Delta: 0.0666\n",
"initial chi^2 62867 on 1510 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 59013 for 1510 obs., Lambda: 0.001, Delta: 0.0613\n",
"initial chi^2 59013 on 1510 obs.\n",
" Cycle: 2, Time: 0.14s, Chi**2: 56135 for 1510 obs., Lambda: 0.001, Delta: 0.0488\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 56135 on 1510 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 54553 for 1510 obs., Lambda: 0.001, Delta: 0.0282\n",
"initial chi^2 54553 on 1510 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 53607 for 1510 obs., Lambda: 0.001, Delta: 0.0174\n",
"initial chi^2 53607 on 1510 obs.\n",
" Cycle: 2, Time: 0.14s, Chi**2: 52971 for 1510 obs., Lambda: 0.001, Delta: 0.0119\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 52972 on 1510 obs.\n",
"new chi^2 65963 on 1510 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.26s, Chi**2: 10682 for 1510 obs., Lambda: 0.001, Delta: 0.798\n",
"initial chi^2 10682 on 1510 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 9407.5 for 1510 obs., Lambda: 0.001, Delta: 0.119\n",
"initial chi^2 9407 on 1510 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 7641.7 for 1510 obs., Lambda: 0.001, Delta: 0.188\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 7640.6 on 1510 obs.\n",
"new chi^2 36061 on 1510 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 31664 on 1510 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 7760.8 on 1510 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 0, Time: 0.37s, Chi**2: 6718.8 for 1510 obs., Lambda: 0.1, Delta: 0.121\n",
"initial chi^2 6719 on 1510 obs.\n",
"new chi^2 6840.2 on 1510 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.23s, Chi**2: 6341.1 for 1510 obs., Lambda: 0.1, Delta: 0.0562\n",
"initial chi^2 6341.2 on 1510 obs.\n",
"new chi^2 6945.8 on 1510 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.25s, Chi**2: 6083.3 for 1510 obs., Lambda: 0.1, Delta: 0.0407\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 3.1365e+08 on 4251 obs.\n",
" Cycle: 0, Time: 0.65s, Chi**2: 16335 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 16352 on 4251 obs.\n",
" Cycle: 1, Time: 0.61s, Chi**2: 14973 for 4251 obs., Lambda: 0.001, Delta: 0.0843\n",
"initial chi^2 14972 on 4251 obs.\n",
" Cycle: 2, Time: 0.64s, Chi**2: 13057 for 4251 obs., Lambda: 0.001, Delta: 0.128\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_23.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:39,101] Finished trial#23 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 9.1027e+05 on 2005 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 1.6471e+05 for 2005 obs., Lambda: 0.001, Delta: 0.819\n",
"initial chi^2 1.6471e+05 on 2005 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 1.6471e+05 for 2005 obs., Lambda: 0.001, Delta: 8.46e-06\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 1.8307e+05 on 2005 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 1.5826e+05 for 2005 obs., Lambda: 0.001, Delta: 0.136\n",
"initial chi^2 1.5826e+05 on 2005 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 1.5779e+05 for 2005 obs., Lambda: 0.001, Delta: 0.00298\n",
"initial chi^2 1.5779e+05 on 2005 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 1.5759e+05 for 2005 obs., Lambda: 0.001, Delta: 0.00127\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 1.5759e+05 on 2005 obs.\n",
" Cycle: 0, Time: 0.15s, Chi**2: 1.4467e+05 for 2005 obs., Lambda: 0.001, Delta: 0.082\n",
"initial chi^2 1.4467e+05 on 2005 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 1.3149e+05 for 2005 obs., Lambda: 0.001, Delta: 0.0911\n",
"initial chi^2 1.3148e+05 on 2005 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 1.2416e+05 for 2005 obs., Lambda: 0.001, Delta: 0.0557\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 1.2415e+05 on 2005 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 1.2066e+05 for 2005 obs., Lambda: 0.001, Delta: 0.0282\n",
"initial chi^2 1.2066e+05 on 2005 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 1.1886e+05 for 2005 obs., Lambda: 0.001, Delta: 0.0149\n",
"initial chi^2 1.1886e+05 on 2005 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 1.1787e+05 for 2005 obs., Lambda: 0.001, Delta: 0.00831\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n",
"initial chi^2 1.1787e+05 on 2005 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 1.0259e+05 for 2005 obs., Lambda: 0.001, Delta: 0.13\n",
"initial chi^2 1.026e+05 on 2005 obs.\n",
" Cycle: 1, Time: 0.26s, Chi**2: 18829 for 2005 obs., Lambda: 0.001, Delta: 0.816\n",
"initial chi^2 18837 on 2005 obs.\n",
" Cycle: 2, Time: 0.28s, Chi**2: 10529 for 2005 obs., Lambda: 0.001, Delta: 0.441\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 10525 on 2005 obs.\n",
"new chi^2 23801 on 2005 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 12635 on 2005 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.42s, Chi**2: 7932.3 for 2005 obs., Lambda: 0.01, Delta: 0.246\n",
"initial chi^2 7932.4 on 2005 obs.\n",
"new chi^2 10113 on 2005 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 7968.3 on 2005 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.41s, Chi**2: 7728.6 for 2005 obs., Lambda: 0.1, Delta: 0.0257\n",
"initial chi^2 7728.7 on 2005 obs.\n",
" Cycle: 2, Time: 0.28s, Chi**2: 7333.6 for 2005 obs., Lambda: 0.1, Delta: 0.0511\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 2.5406e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.65s, Chi**2: 15380 for 4251 obs., Lambda: 0.001, Delta: 0.999\n",
"initial chi^2 15380 on 4251 obs.\n",
" Cycle: 1, Time: 0.60s, Chi**2: 14108 for 4251 obs., Lambda: 0.001, Delta: 0.0827\n",
"initial chi^2 14108 on 4251 obs.\n",
" Cycle: 2, Time: 0.60s, Chi**2: 14046 for 4251 obs., Lambda: 0.001, Delta: 0.00441\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_24.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:47,313] Finished trial#24 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.0806e+05 on 1050 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 28526 for 1050 obs., Lambda: 0.001, Delta: 0.863\n",
"initial chi^2 28526 on 1050 obs.\n",
" Cycle: 1, Time: 0.16s, Chi**2: 28491 for 1050 obs., Lambda: 0.001, Delta: 0.00123\n",
"initial chi^2 28491 on 1050 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 28491 for 1050 obs., Lambda: 0.001, Delta: -8.91e-07\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n",
"initial chi^2 1.1116e+05 on 1050 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 22920 for 1050 obs., Lambda: 0.001, Delta: 0.794\n",
"initial chi^2 22920 on 1050 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 22737 for 1050 obs., Lambda: 0.001, Delta: 0.008\n",
"initial chi^2 22737 on 1050 obs.\n",
"new chi^2 22958 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 22958 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 22957 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 22948 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 2, Time: 0.28s, Chi**2: 22890 for 1050 obs., Lambda: 0.01, Delta: -0.00671\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 22890 on 1050 obs.\n",
" Cycle: 0, Time: 0.15s, Chi**2: 22183 for 1050 obs., Lambda: 0.001, Delta: 0.0309\n",
"initial chi^2 22183 on 1050 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 21349 for 1050 obs., Lambda: 0.001, Delta: 0.0376\n",
"initial chi^2 21349 on 1050 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 20512 for 1050 obs., Lambda: 0.001, Delta: 0.0392\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 20512 on 1050 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 19785 for 1050 obs., Lambda: 0.001, Delta: 0.0354\n",
"initial chi^2 19785 on 1050 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 19204 for 1050 obs., Lambda: 0.001, Delta: 0.0294\n",
"initial chi^2 19204 on 1050 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 18741 for 1050 obs., Lambda: 0.001, Delta: 0.0241\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 18742 on 1050 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 4383.4 for 1050 obs., Lambda: 0.001, Delta: 0.766\n",
"initial chi^2 4383.3 on 1050 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 3612.8 for 1050 obs., Lambda: 0.001, Delta: 0.176\n",
"initial chi^2 3611.1 on 1050 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 3012.9 for 1050 obs., Lambda: 0.001, Delta: 0.166\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 3015.4 on 1050 obs.\n",
"new chi^2 3335.2 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.23s, Chi**2: 2513.1 for 1050 obs., Lambda: 0.001, Delta: 0.167\n",
"initial chi^2 2513.1 on 1050 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 1794.3 for 1050 obs., Lambda: 0.001, Delta: 0.286\n",
"initial chi^2 1794.7 on 1050 obs.\n",
"new chi^2 4492.6 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 1879.6 on 1050 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 2, Time: 0.29s, Chi**2: 1648.3 for 1050 obs., Lambda: 0.001, Delta: 0.0816\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 1.9093e+05 on 4251 obs.\n",
" Cycle: 0, Time: 2.64s, Chi**2: 52548 for 4251 obs., Lambda: 0.001, Delta: 0.725\n",
"initial chi^2 52542 on 4251 obs.\n",
" Cycle: 1, Time: 1.74s, Chi**2: 28889 for 4251 obs., Lambda: 0.001, Delta: 0.45\n",
"initial chi^2 28885 on 4251 obs.\n",
" Cycle: 2, Time: 0.94s, Chi**2: 14370 for 4251 obs., Lambda: 0.001, Delta: 0.502\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_25.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:12:58,537] Finished trial#25 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.8399e+05 on 1572 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 77879 for 1572 obs., Lambda: 0.001, Delta: 0.839\n",
"initial chi^2 77879 on 1572 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 77877 for 1572 obs., Lambda: 0.001, Delta: 3.1e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n",
"initial chi^2 1.1144e+05 on 1572 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 75809 for 1572 obs., Lambda: 0.001, Delta: 0.32\n",
"initial chi^2 75809 on 1572 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 75079 for 1572 obs., Lambda: 0.001, Delta: 0.00962\n",
"initial chi^2 75079 on 1572 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 74958 for 1572 obs., Lambda: 0.001, Delta: 0.00162\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 74958 on 1572 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 66247 for 1572 obs., Lambda: 0.001, Delta: 0.116\n",
"initial chi^2 66244 on 1572 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 60032 for 1572 obs., Lambda: 0.001, Delta: 0.0938\n",
"initial chi^2 60028 on 1572 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 58441 for 1572 obs., Lambda: 0.001, Delta: 0.0264\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 58441 on 1572 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 57384 for 1572 obs., Lambda: 0.001, Delta: 0.0181\n",
"initial chi^2 57385 on 1572 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 56574 for 1572 obs., Lambda: 0.001, Delta: 0.0141\n",
"initial chi^2 56574 on 1572 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 55907 for 1572 obs., Lambda: 0.001, Delta: 0.0118\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 55907 on 1572 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 11193 for 1572 obs., Lambda: 0.001, Delta: 0.8\n",
"initial chi^2 11193 on 1572 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 9022.7 for 1572 obs., Lambda: 0.001, Delta: 0.194\n",
"initial chi^2 9014.3 on 1572 obs.\n",
"new chi^2 4.3103e+05 on 1572 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 20971 on 1572 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.60s, Chi**2: 6298 for 1572 obs., Lambda: 0.001, Delta: 0.301\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 31 variables:\n",
"initial chi^2 6296.8 on 1572 obs.\n",
"new chi^2 17766 on 1572 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.35s, Chi**2: 5509.1 for 1572 obs., Lambda: 0.001, Delta: 0.125\n",
"initial chi^2 5509.5 on 1572 obs.\n",
" Cycle: 1, Time: 0.26s, Chi**2: 3909.3 for 1572 obs., Lambda: 0.001, Delta: 0.29\n",
"initial chi^2 3909 on 1572 obs.\n",
" Cycle: 2, Time: 0.29s, Chi**2: 3800 for 1572 obs., Lambda: 0.001, Delta: 0.0279\n",
"Found 3 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 31 variables:\n",
"initial chi^2 8.2578e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.65s, Chi**2: 18948 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 18945 on 4251 obs.\n",
" Cycle: 1, Time: 0.62s, Chi**2: 14892 for 4251 obs., Lambda: 0.001, Delta: 0.214\n",
"initial chi^2 14893 on 4251 obs.\n",
" Cycle: 2, Time: 0.59s, Chi**2: 14907 for 4251 obs., Lambda: 0.001, Delta: -0.000953\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_26.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:13:07,183] Finished trial#26 resulted in value: 9.909688226423476. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.0433e+05 on 1488 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 59324 for 1488 obs., Lambda: 0.001, Delta: 0.853\n",
"initial chi^2 59324 on 1488 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 59303 for 1488 obs., Lambda: 0.001, Delta: 0.000351\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n",
"initial chi^2 1.8382e+05 on 1488 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 57362 for 1488 obs., Lambda: 0.001, Delta: 0.688\n",
"initial chi^2 57362 on 1488 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 56126 for 1488 obs., Lambda: 0.001, Delta: 0.0216\n",
"initial chi^2 56126 on 1488 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 55495 for 1488 obs., Lambda: 0.001, Delta: 0.0112\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 55495 on 1488 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 52527 for 1488 obs., Lambda: 0.001, Delta: 0.0535\n",
"initial chi^2 52527 on 1488 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 50041 for 1488 obs., Lambda: 0.001, Delta: 0.0473\n",
"initial chi^2 50040 on 1488 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 48415 for 1488 obs., Lambda: 0.001, Delta: 0.0325\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 48414 on 1488 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 47555 for 1488 obs., Lambda: 0.001, Delta: 0.0177\n",
"initial chi^2 47554 on 1488 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 46955 for 1488 obs., Lambda: 0.001, Delta: 0.0126\n",
"initial chi^2 46955 on 1488 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 46339 for 1488 obs., Lambda: 0.001, Delta: 0.0131\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 46339 on 1488 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 9813 for 1488 obs., Lambda: 0.001, Delta: 0.788\n",
"initial chi^2 9813.1 on 1488 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 8948.3 for 1488 obs., Lambda: 0.001, Delta: 0.0881\n",
"initial chi^2 8951.5 on 1488 obs.\n",
" Cycle: 2, Time: 0.23s, Chi**2: 6543.1 for 1488 obs., Lambda: 0.001, Delta: 0.269\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 6545.6 on 1488 obs.\n",
" Cycle: 0, Time: 0.27s, Chi**2: 5626.5 for 1488 obs., Lambda: 0.001, Delta: 0.14\n",
"initial chi^2 5643.6 on 1488 obs.\n",
" Cycle: 1, Time: 0.29s, Chi**2: 3579 for 1488 obs., Lambda: 0.001, Delta: 0.366\n",
"initial chi^2 3579.1 on 1488 obs.\n",
"new chi^2 3811.1 on 1488 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
" Cycle: 2, Time: 0.36s, Chi**2: 3200.6 for 1488 obs., Lambda: 0.001, Delta: 0.106\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 32 variables:\n",
"initial chi^2 95341 on 4251 obs.\n",
" Cycle: 0, Time: 0.69s, Chi**2: 15187 for 4251 obs., Lambda: 0.001, Delta: 0.841\n",
"initial chi^2 15186 on 4251 obs.\n",
" Cycle: 1, Time: 0.59s, Chi**2: 14372 for 4251 obs., Lambda: 0.001, Delta: 0.0536\n",
"initial chi^2 14372 on 4251 obs.\n",
"new chi^2 14487 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 14487 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 14485 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 2, Time: 0.96s, Chi**2: 14462 for 4251 obs., Lambda: 0.001, Delta: -0.00623\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_27.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:13:15,908] Finished trial#27 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.4788e+05 on 1369 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 30483 for 1369 obs., Lambda: 0.001, Delta: 0.877\n",
"initial chi^2 30483 on 1369 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 30483 for 1369 obs., Lambda: 0.001, Delta: 1.89e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 30483 on 1369 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 29604 for 1369 obs., Lambda: 0.001, Delta: 0.0288\n",
"initial chi^2 29604 on 1369 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 29060 for 1369 obs., Lambda: 0.001, Delta: 0.0184\n",
"initial chi^2 29060 on 1369 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 28118 for 1369 obs., Lambda: 0.001, Delta: 0.0324\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 28118 on 1369 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 27459 for 1369 obs., Lambda: 0.001, Delta: 0.0234\n",
"initial chi^2 27459 on 1369 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 26812 for 1369 obs., Lambda: 0.001, Delta: 0.0236\n",
"initial chi^2 26812 on 1369 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 26105 for 1369 obs., Lambda: 0.001, Delta: 0.0264\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 26106 on 1369 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 25582 for 1369 obs., Lambda: 0.001, Delta: 0.02\n",
"initial chi^2 25582 on 1369 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 25088 for 1369 obs., Lambda: 0.001, Delta: 0.0193\n",
"initial chi^2 25088 on 1369 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 24553 for 1369 obs., Lambda: 0.001, Delta: 0.0213\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 24554 on 1369 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 5188.6 for 1369 obs., Lambda: 0.001, Delta: 0.789\n",
"initial chi^2 5188.4 on 1369 obs.\n",
"new chi^2 1.2671e+05 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 61632 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 27114 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 10626 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 1.71s, Chi**2: 4882.2 for 1369 obs., Lambda: 0.1, Delta: 0.059\n",
"initial chi^2 4882.1 on 1369 obs.\n",
"new chi^2 5395.2 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
"new chi^2 4896 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n",
" Cycle: 2, Time: 0.33s, Chi**2: 4872.4 for 1369 obs., Lambda: 1, Delta: 0.00199\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 4872.4 on 1369 obs.\n",
"new chi^2 5305.2 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 5726.4 on 1369 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.36s, Chi**2: 4735.3 for 1369 obs., Lambda: 0.01, Delta: 0.0281\n",
"initial chi^2 4735.2 on 1369 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 3957.2 for 1369 obs., Lambda: 0.01, Delta: 0.164\n",
"initial chi^2 3957.2 on 1369 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 3490.2 for 1369 obs., Lambda: 0.01, Delta: 0.118\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 2.1963e+05 on 4251 obs.\n",
" Cycle: 0, Time: 0.79s, Chi**2: 33214 for 4251 obs., Lambda: 0.001, Delta: 0.849\n",
"initial chi^2 33211 on 4251 obs.\n",
" Cycle: 1, Time: 0.62s, Chi**2: 18950 for 4251 obs., Lambda: 0.001, Delta: 0.429\n",
"initial chi^2 18950 on 4251 obs.\n",
" Cycle: 2, Time: 0.62s, Chi**2: 15463 for 4251 obs., Lambda: 0.001, Delta: 0.184\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_28.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:13:26,296] Finished trial#28 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 3.9737e+05 on 1506 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 61636 for 1506 obs., Lambda: 0.001, Delta: 0.845\n",
"initial chi^2 61636 on 1506 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 61476 for 1506 obs., Lambda: 0.001, Delta: 0.00259\n",
"initial chi^2 61476 on 1506 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 61477 for 1506 obs., Lambda: 0.001, Delta: -6.87e-06\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 74117 on 1506 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 59343 for 1506 obs., Lambda: 0.001, Delta: 0.199\n",
"initial chi^2 59343 on 1506 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 57403 for 1506 obs., Lambda: 0.001, Delta: 0.0327\n",
"initial chi^2 57403 on 1506 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 57294 for 1506 obs., Lambda: 0.001, Delta: 0.0019\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 57294 on 1506 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 54821 for 1506 obs., Lambda: 0.001, Delta: 0.0432\n",
"initial chi^2 54821 on 1506 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 52608 for 1506 obs., Lambda: 0.001, Delta: 0.0404\n",
"initial chi^2 52607 on 1506 obs.\n",
" Cycle: 2, Time: 0.23s, Chi**2: 51061 for 1506 obs., Lambda: 0.001, Delta: 0.0294\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 51060 on 1506 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 50239 for 1506 obs., Lambda: 0.001, Delta: 0.0161\n",
"initial chi^2 50239 on 1506 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 49674 for 1506 obs., Lambda: 0.001, Delta: 0.0112\n",
"initial chi^2 49674 on 1506 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 49049 for 1506 obs., Lambda: 0.001, Delta: 0.0126\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 49049 on 1506 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 11645 for 1506 obs., Lambda: 0.001, Delta: 0.763\n",
"initial chi^2 11644 on 1506 obs.\n",
"new chi^2 14066 on 1506 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.30s, Chi**2: 10640 for 1506 obs., Lambda: 0.001, Delta: 0.0862\n",
"initial chi^2 10653 on 1506 obs.\n",
"new chi^2 12152 on 1506 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.31s, Chi**2: 8724.3 for 1506 obs., Lambda: 0.001, Delta: 0.181\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 6911.9 on 1506 obs.\n",
"new chi^2 20827 on 1506 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 12297 on 1506 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.38s, Chi**2: 6634.9 for 1506 obs., Lambda: 0.01, Delta: 0.0401\n",
"initial chi^2 6635.1 on 1506 obs.\n",
" Cycle: 1, Time: 0.25s, Chi**2: 4725.1 for 1506 obs., Lambda: 0.01, Delta: 0.288\n",
"initial chi^2 4724.4 on 1506 obs.\n",
" Cycle: 2, Time: 0.27s, Chi**2: 3977.3 for 1506 obs., Lambda: 0.01, Delta: 0.158\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 1.828e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.67s, Chi**2: 24810 for 4251 obs., Lambda: 0.001, Delta: 0.999\n",
"initial chi^2 24814 on 4251 obs.\n",
"new chi^2 2.3724e+05 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.81s, Chi**2: 16600 for 4251 obs., Lambda: 0.001, Delta: 0.331\n",
"initial chi^2 16600 on 4251 obs.\n",
" Cycle: 2, Time: 0.59s, Chi**2: 14218 for 4251 obs., Lambda: 0.001, Delta: 0.143\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_29.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:13:35,440] Finished trial#29 resulted in value: 9.678145897200055. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 3.6579e+05 on 1308 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 55073 for 1308 obs., Lambda: 0.001, Delta: 0.849\n",
"initial chi^2 55073 on 1308 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 55071 for 1308 obs., Lambda: 0.001, Delta: 2.88e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n",
"initial chi^2 60759 on 1308 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 54735 for 1308 obs., Lambda: 0.001, Delta: 0.0991\n",
"initial chi^2 54735 on 1308 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 54598 for 1308 obs., Lambda: 0.001, Delta: 0.00251\n",
"initial chi^2 54598 on 1308 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 54240 for 1308 obs., Lambda: 0.001, Delta: 0.00654\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n",
"initial chi^2 54240 on 1308 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 51689 for 1308 obs., Lambda: 0.001, Delta: 0.047\n",
"initial chi^2 51689 on 1308 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 49141 for 1308 obs., Lambda: 0.001, Delta: 0.0493\n",
"initial chi^2 49140 on 1308 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 47291 for 1308 obs., Lambda: 0.001, Delta: 0.0376\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n",
"initial chi^2 47290 on 1308 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 46257 for 1308 obs., Lambda: 0.001, Delta: 0.0218\n",
"initial chi^2 46256 on 1308 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 45288 for 1308 obs., Lambda: 0.001, Delta: 0.0209\n",
"initial chi^2 45287 on 1308 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 43970 for 1308 obs., Lambda: 0.001, Delta: 0.0291\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n",
"initial chi^2 43970 on 1308 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 9442 for 1308 obs., Lambda: 0.001, Delta: 0.785\n",
"initial chi^2 9442.2 on 1308 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 4952.9 for 1308 obs., Lambda: 0.001, Delta: 0.475\n",
"initial chi^2 4953 on 1308 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 4265.9 for 1308 obs., Lambda: 0.001, Delta: 0.139\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 4266.3 on 1308 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 3304.1 for 1308 obs., Lambda: 0.001, Delta: 0.226\n",
"initial chi^2 3305 on 1308 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 2917.8 for 1308 obs., Lambda: 0.001, Delta: 0.117\n",
"initial chi^2 2917.5 on 1308 obs.\n",
" Cycle: 2, Time: 0.22s, Chi**2: 2727.1 for 1308 obs., Lambda: 0.001, Delta: 0.0652\n",
"Found 2 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 5.2471e+06 on 4251 obs.\n",
" Cycle: 0, Time: 0.57s, Chi**2: 22480 for 4251 obs., Lambda: 0.001, Delta: 0.996\n",
"initial chi^2 22480 on 4251 obs.\n",
" Cycle: 1, Time: 0.53s, Chi**2: 19855 for 4251 obs., Lambda: 0.001, Delta: 0.117\n",
"initial chi^2 19856 on 4251 obs.\n",
" Cycle: 2, Time: 0.50s, Chi**2: 19778 for 4251 obs., Lambda: 0.001, Delta: 0.00393\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_30.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:13:42,956] Finished trial#30 resulted in value: 11.414536807867147. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.2027e+05 on 1610 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 60887 for 1610 obs., Lambda: 0.001, Delta: 0.855\n",
"initial chi^2 60887 on 1610 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 60882 for 1610 obs., Lambda: 0.001, Delta: 8.46e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 71937 on 1610 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 59026 for 1610 obs., Lambda: 0.001, Delta: 0.179\n",
"initial chi^2 59026 on 1610 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 58562 for 1610 obs., Lambda: 0.001, Delta: 0.00786\n",
"initial chi^2 58562 on 1610 obs.\n",
" Cycle: 2, Time: 0.24s, Chi**2: 57411 for 1610 obs., Lambda: 0.001, Delta: 0.0197\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 57411 on 1610 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 54986 for 1610 obs., Lambda: 0.001, Delta: 0.0422\n",
"initial chi^2 54985 on 1610 obs.\n",
" Cycle: 1, Time: 0.23s, Chi**2: 52980 for 1610 obs., Lambda: 0.001, Delta: 0.0365\n",
"initial chi^2 52979 on 1610 obs.\n",
" Cycle: 2, Time: 0.25s, Chi**2: 51493 for 1610 obs., Lambda: 0.001, Delta: 0.028\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 51493 on 1610 obs.\n",
" Cycle: 0, Time: 0.23s, Chi**2: 50857 for 1610 obs., Lambda: 0.001, Delta: 0.0124\n",
"initial chi^2 50856 on 1610 obs.\n",
" Cycle: 1, Time: 0.25s, Chi**2: 50485 for 1610 obs., Lambda: 0.001, Delta: 0.0073\n",
"initial chi^2 50485 on 1610 obs.\n",
" Cycle: 2, Time: 0.25s, Chi**2: 50162 for 1610 obs., Lambda: 0.001, Delta: 0.00638\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 50162 on 1610 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 11091 for 1610 obs., Lambda: 0.001, Delta: 0.779\n",
"initial chi^2 11091 on 1610 obs.\n",
"new chi^2 12658 on 1610 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.37s, Chi**2: 10957 for 1610 obs., Lambda: 0.001, Delta: 0.0121\n",
"initial chi^2 10961 on 1610 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 9624.1 for 1610 obs., Lambda: 0.001, Delta: 0.122\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 9623.9 on 1610 obs.\n",
"new chi^2 17557 on 1610 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 16135 on 1610 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.44s, Chi**2: 6143.9 for 1610 obs., Lambda: 0.01, Delta: 0.362\n",
"initial chi^2 6143.6 on 1610 obs.\n",
" Cycle: 1, Time: 0.28s, Chi**2: 5770.3 for 1610 obs., Lambda: 0.01, Delta: 0.0608\n",
"initial chi^2 5770.2 on 1610 obs.\n",
"new chi^2 9056.9 on 1610 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 8703.7 on 1610 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 5889.8 on 1610 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.49s, Chi**2: 5083 for 1610 obs., Lambda: 0.1, Delta: 0.119\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 3.0864e+08 on 4251 obs.\n",
" Cycle: 0, Time: 0.71s, Chi**2: 21019 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 21014 on 4251 obs.\n",
" Cycle: 1, Time: 0.61s, Chi**2: 14797 for 4251 obs., Lambda: 0.001, Delta: 0.296\n",
"initial chi^2 14795 on 4251 obs.\n",
" Cycle: 2, Time: 0.59s, Chi**2: 14309 for 4251 obs., Lambda: 0.001, Delta: 0.0328\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_31.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:13:52,468] Finished trial#31 resulted in value: 9.709105657026514. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.2295e+05 on 1137 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 30345 for 1137 obs., Lambda: 0.001, Delta: 0.864\n",
"initial chi^2 30345 on 1137 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 30344 for 1137 obs., Lambda: 0.001, Delta: 2.29e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 33217 on 1137 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 28125 for 1137 obs., Lambda: 0.001, Delta: 0.153\n",
"initial chi^2 28125 on 1137 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 28028 for 1137 obs., Lambda: 0.001, Delta: 0.00346\n",
"initial chi^2 28028 on 1137 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 27947 for 1137 obs., Lambda: 0.001, Delta: 0.00288\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 27947 on 1137 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 27176 for 1137 obs., Lambda: 0.001, Delta: 0.0276\n",
"initial chi^2 27176 on 1137 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 26283 for 1137 obs., Lambda: 0.001, Delta: 0.0329\n",
"initial chi^2 26283 on 1137 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 24964 for 1137 obs., Lambda: 0.001, Delta: 0.0502\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 24964 on 1137 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 23100 for 1137 obs., Lambda: 0.001, Delta: 0.0747\n",
"initial chi^2 23100 on 1137 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 21622 for 1137 obs., Lambda: 0.001, Delta: 0.064\n",
"initial chi^2 21623 on 1137 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 20800 for 1137 obs., Lambda: 0.001, Delta: 0.0381\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 20800 on 1137 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 3655.5 for 1137 obs., Lambda: 0.001, Delta: 0.824\n",
"initial chi^2 3654.7 on 1137 obs.\n",
"new chi^2 3921.4 on 1137 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 4173.9 on 1137 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 4091.4 on 1137 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 1, Time: 0.35s, Chi**2: 3581.9 for 1137 obs., Lambda: 0.01, Delta: 0.0199\n",
"initial chi^2 3581.7 on 1137 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 3195.4 for 1137 obs., Lambda: 0.01, Delta: 0.108\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 3195.3 on 1137 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 2471.7 for 1137 obs., Lambda: 0.001, Delta: 0.226\n",
"initial chi^2 2471.7 on 1137 obs.\n",
"new chi^2 2826.8 on 1137 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.28s, Chi**2: 2459.6 for 1137 obs., Lambda: 0.001, Delta: 0.00491\n",
"initial chi^2 2459.9 on 1137 obs.\n",
"new chi^2 2893.3 on 1137 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.28s, Chi**2: 2261.9 for 1137 obs., Lambda: 0.001, Delta: 0.0805\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 1.1377e+08 on 4251 obs.\n",
" Cycle: 0, Time: 0.84s, Chi**2: 1.0111e+05 for 4251 obs., Lambda: 0.001, Delta: 0.999\n",
"initial chi^2 1.0111e+05 on 4251 obs.\n",
" Cycle: 1, Time: 0.78s, Chi**2: 80458 for 4251 obs., Lambda: 0.001, Delta: 0.204\n",
"initial chi^2 80459 on 4251 obs.\n",
" Cycle: 2, Time: 0.81s, Chi**2: 76419 for 4251 obs., Lambda: 0.001, Delta: 0.0502\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_32.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:14:01,464] Finished trial#32 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 3.3153e+05 on 1222 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 48503 for 1222 obs., Lambda: 0.001, Delta: 0.854\n",
"initial chi^2 48503 on 1222 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 48502 for 1222 obs., Lambda: 0.001, Delta: 2.43e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 60427 on 1222 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 46582 for 1222 obs., Lambda: 0.001, Delta: 0.229\n",
"initial chi^2 46582 on 1222 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 46409 for 1222 obs., Lambda: 0.001, Delta: 0.00372\n",
"initial chi^2 46409 on 1222 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 46298 for 1222 obs., Lambda: 0.001, Delta: 0.00239\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 46298 on 1222 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 35268 for 1222 obs., Lambda: 0.001, Delta: 0.238\n",
"initial chi^2 35262 on 1222 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 33454 for 1222 obs., Lambda: 0.001, Delta: 0.0512\n",
"initial chi^2 33454 on 1222 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 32208 for 1222 obs., Lambda: 0.001, Delta: 0.0372\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 32208 on 1222 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 31213 for 1222 obs., Lambda: 0.001, Delta: 0.0309\n",
"initial chi^2 31213 on 1222 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 30439 for 1222 obs., Lambda: 0.001, Delta: 0.0248\n",
"initial chi^2 30439 on 1222 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 29862 for 1222 obs., Lambda: 0.001, Delta: 0.019\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n",
"initial chi^2 29863 on 1222 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 6044.6 for 1222 obs., Lambda: 0.001, Delta: 0.798\n",
"initial chi^2 6044.5 on 1222 obs.\n",
"new chi^2 56733 on 1222 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 32399 on 1222 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 21369 on 1222 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 6646 on 1222 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.49s, Chi**2: 5701.9 for 1222 obs., Lambda: 0.1, Delta: 0.0567\n",
"initial chi^2 5702.1 on 1222 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 5382.5 for 1222 obs., Lambda: 0.1, Delta: 0.056\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 5382.1 on 1222 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 2829.5 for 1222 obs., Lambda: 0.001, Delta: 0.474\n",
"initial chi^2 2829.3 on 1222 obs.\n",
"new chi^2 4778.8 on 1222 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 1, Time: 0.28s, Chi**2: 2676.3 for 1222 obs., Lambda: 0.001, Delta: 0.0541\n",
"initial chi^2 2676.1 on 1222 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 2643.6 for 1222 obs., Lambda: 0.001, Delta: 0.0121\n",
"Found 8 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 6.909e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.61s, Chi**2: 14756 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 14758 on 4251 obs.\n",
" Cycle: 1, Time: 0.60s, Chi**2: 14341 for 4251 obs., Lambda: 0.001, Delta: 0.0282\n",
"initial chi^2 14341 on 4251 obs.\n",
" Cycle: 2, Time: 0.59s, Chi**2: 14124 for 4251 obs., Lambda: 0.001, Delta: 0.0151\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_33.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:14:09,395] Finished trial#33 resulted in value: 9.64625756195022. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 4.602e+05 on 1351 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 77292 for 1351 obs., Lambda: 0.001, Delta: 0.832\n",
"initial chi^2 77292 on 1351 obs.\n",
" Cycle: 1, Time: 0.16s, Chi**2: 77289 for 1351 obs., Lambda: 0.001, Delta: 2.98e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 87927 on 1351 obs.\n",
" Cycle: 0, Time: 0.14s, Chi**2: 73580 for 1351 obs., Lambda: 0.001, Delta: 0.163\n",
"initial chi^2 73580 on 1351 obs.\n",
" Cycle: 1, Time: 0.14s, Chi**2: 73505 for 1351 obs., Lambda: 0.001, Delta: 0.00102\n",
"initial chi^2 73505 on 1351 obs.\n",
" Cycle: 2, Time: 0.14s, Chi**2: 73496 for 1351 obs., Lambda: 0.001, Delta: 0.000123\n",
"converged\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 73496 on 1351 obs.\n",
" Cycle: 0, Time: 0.15s, Chi**2: 64484 for 1351 obs., Lambda: 0.001, Delta: 0.123\n",
"initial chi^2 64481 on 1351 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 58253 for 1351 obs., Lambda: 0.001, Delta: 0.0966\n",
"initial chi^2 58249 on 1351 obs.\n",
" Cycle: 2, Time: 0.15s, Chi**2: 56739 for 1351 obs., Lambda: 0.001, Delta: 0.0259\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 56740 on 1351 obs.\n",
" Cycle: 0, Time: 0.16s, Chi**2: 55647 for 1351 obs., Lambda: 0.001, Delta: 0.0193\n",
"initial chi^2 55648 on 1351 obs.\n",
" Cycle: 1, Time: 0.15s, Chi**2: 54823 for 1351 obs., Lambda: 0.001, Delta: 0.0148\n",
"initial chi^2 54823 on 1351 obs.\n",
" Cycle: 2, Time: 0.16s, Chi**2: 54213 for 1351 obs., Lambda: 0.001, Delta: 0.0111\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 54213 on 1351 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 9680.1 for 1351 obs., Lambda: 0.001, Delta: 0.821\n",
"initial chi^2 9680.7 on 1351 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 8356.1 for 1351 obs., Lambda: 0.001, Delta: 0.137\n",
"initial chi^2 8345.7 on 1351 obs.\n",
"new chi^2 5.1755e+05 on 1351 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 24633 on 1351 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.62s, Chi**2: 5519 for 1351 obs., Lambda: 0.001, Delta: 0.339\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 5517.4 on 1351 obs.\n",
"new chi^2 1.0654e+05 on 1351 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 37107 on 1351 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.35s, Chi**2: 4395.1 for 1351 obs., Lambda: 0.01, Delta: 0.203\n",
"initial chi^2 4395.2 on 1351 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 3588 for 1351 obs., Lambda: 0.01, Delta: 0.184\n",
"initial chi^2 3588.2 on 1351 obs.\n",
" Cycle: 2, Time: 0.20s, Chi**2: 3432.8 for 1351 obs., Lambda: 0.01, Delta: 0.0433\n",
"Found 6 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 9.7694e+06 on 4251 obs.\n",
" Cycle: 0, Time: 0.57s, Chi**2: 15333 for 4251 obs., Lambda: 0.001, Delta: 0.998\n",
"initial chi^2 15333 on 4251 obs.\n",
" Cycle: 1, Time: 0.54s, Chi**2: 14762 for 4251 obs., Lambda: 0.001, Delta: 0.0372\n",
"initial chi^2 14763 on 4251 obs.\n",
"new chi^2 14794 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 14805 on 4251 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.79s, Chi**2: 14741 for 4251 obs., Lambda: 0.001, Delta: 0.00147\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_34.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:14:17,168] Finished trial#34 resulted in value: 9.854485654350642. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.6627e+05 on 1804 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 88548 for 1804 obs., Lambda: 0.001, Delta: 0.844\n",
"initial chi^2 88548 on 1804 obs.\n",
" Cycle: 1, Time: 0.16s, Chi**2: 88546 for 1804 obs., Lambda: 0.001, Delta: 1.99e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n",
"initial chi^2 94762 on 1804 obs.\n",
" Cycle: 0, Time: 0.17s, Chi**2: 85928 for 1804 obs., Lambda: 0.001, Delta: 0.0932\n",
"initial chi^2 85928 on 1804 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 85553 for 1804 obs., Lambda: 0.001, Delta: 0.00436\n",
"initial chi^2 85553 on 1804 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 84916 for 1804 obs., Lambda: 0.001, Delta: 0.00745\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 84916 on 1804 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 76851 for 1804 obs., Lambda: 0.001, Delta: 0.095\n",
"initial chi^2 76850 on 1804 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 69789 for 1804 obs., Lambda: 0.001, Delta: 0.0919\n",
"initial chi^2 69786 on 1804 obs.\n",
" Cycle: 2, Time: 0.17s, Chi**2: 67222 for 1804 obs., Lambda: 0.001, Delta: 0.0367\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 67222 on 1804 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 65653 for 1804 obs., Lambda: 0.001, Delta: 0.0233\n",
"initial chi^2 65653 on 1804 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 64578 for 1804 obs., Lambda: 0.001, Delta: 0.0164\n",
"initial chi^2 64578 on 1804 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 63875 for 1804 obs., Lambda: 0.001, Delta: 0.0109\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n",
"initial chi^2 63875 on 1804 obs.\n",
"new chi^2 87577 on 1804 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
" Cycle: 0, Time: 0.28s, Chi**2: 17843 for 1804 obs., Lambda: 0.001, Delta: 0.721\n",
"initial chi^2 17842 on 1804 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 11954 for 1804 obs., Lambda: 0.001, Delta: 0.33\n",
"initial chi^2 11952 on 1804 obs.\n",
" Cycle: 2, Time: 0.26s, Chi**2: 7874.2 for 1804 obs., Lambda: 0.001, Delta: 0.341\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 35 variables:\n",
"initial chi^2 7874.6 on 1804 obs.\n",
"new chi^2 12996 on 1804 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 11136 on 1804 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.38s, Chi**2: 6687.6 for 1804 obs., Lambda: 0.01, Delta: 0.151\n",
"initial chi^2 6687.6 on 1804 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 5723.5 for 1804 obs., Lambda: 0.01, Delta: 0.144\n",
"initial chi^2 5723.6 on 1804 obs.\n",
" Cycle: 2, Time: 0.23s, Chi**2: 5633.9 for 1804 obs., Lambda: 0.01, Delta: 0.0157\n",
"Found 4 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 35 variables:\n",
"initial chi^2 5.1056e+07 on 4251 obs.\n",
" Cycle: 0, Time: 0.61s, Chi**2: 19072 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 19072 on 4251 obs.\n",
" Cycle: 1, Time: 0.61s, Chi**2: 14632 for 4251 obs., Lambda: 0.001, Delta: 0.233\n",
"initial chi^2 14633 on 4251 obs.\n",
" Cycle: 2, Time: 0.60s, Chi**2: 14466 for 4251 obs., Lambda: 0.001, Delta: 0.0114\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_35.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:14:25,441] Finished trial#35 resulted in value: 9.761937791894416. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.3659e+05 on 1144 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 30758 for 1144 obs., Lambda: 0.001, Delta: 0.87\n",
"initial chi^2 30758 on 1144 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 30756 for 1144 obs., Lambda: 0.001, Delta: 6.34e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"initial chi^2 31145 on 1144 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 28364 for 1144 obs., Lambda: 0.001, Delta: 0.0893\n",
"initial chi^2 28364 on 1144 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 28220 for 1144 obs., Lambda: 0.001, Delta: 0.00508\n",
"initial chi^2 28220 on 1144 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 28173 for 1144 obs., Lambda: 0.001, Delta: 0.00168\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 28173 on 1144 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 27388 for 1144 obs., Lambda: 0.001, Delta: 0.0278\n",
"initial chi^2 27389 on 1144 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 26712 for 1144 obs., Lambda: 0.001, Delta: 0.0247\n",
"initial chi^2 26712 on 1144 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 26138 for 1144 obs., Lambda: 0.001, Delta: 0.0215\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n",
"initial chi^2 26139 on 1144 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 25663 for 1144 obs., Lambda: 0.001, Delta: 0.0182\n",
"initial chi^2 25664 on 1144 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 25283 for 1144 obs., Lambda: 0.001, Delta: 0.0148\n",
"initial chi^2 25283 on 1144 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 24989 for 1144 obs., Lambda: 0.001, Delta: 0.0117\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n",
"initial chi^2 24989 on 1144 obs.\n",
" Cycle: 0, Time: 0.19s, Chi**2: 4643.2 for 1144 obs., Lambda: 0.001, Delta: 0.814\n",
"initial chi^2 4643.2 on 1144 obs.\n",
"new chi^2 5239.3 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
"new chi^2 4934.7 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 5083.6 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 4688.3 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.41s, Chi**2: 4267.5 for 1144 obs., Lambda: 0.1, Delta: 0.0809\n",
"initial chi^2 4267.4 on 1144 obs.\n",
"new chi^2 4543.5 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 2, Time: 0.25s, Chi**2: 4253.7 for 1144 obs., Lambda: 0.1, Delta: 0.00322\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 4253.6 on 1144 obs.\n",
" Cycle: 0, Time: 0.22s, Chi**2: 3159.8 for 1144 obs., Lambda: 0.001, Delta: 0.257\n",
"initial chi^2 3160.5 on 1144 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 2376.5 for 1144 obs., Lambda: 0.001, Delta: 0.248\n",
"initial chi^2 2376.7 on 1144 obs.\n",
"new chi^2 8616.2 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 2821.2 on 1144 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 0.35s, Chi**2: 2220.1 for 1144 obs., Lambda: 0.001, Delta: 0.0659\n",
"Found 9 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 37 variables:\n",
"initial chi^2 3.3903e+06 on 4251 obs.\n",
" Cycle: 0, Time: 1.67s, Chi**2: 1.2411e+06 for 4251 obs., Lambda: 0.001, Delta: 0.634\n",
"initial chi^2 1.2416e+06 on 4251 obs.\n",
" Cycle: 1, Time: 4.49s, Chi**2: 3.5011e+05 for 4251 obs., Lambda: 0.001, Delta: 0.718\n",
"initial chi^2 3.5007e+05 on 4251 obs.\n",
" Cycle: 2, Time: 6.46s, Chi**2: 1.8542e+05 for 4251 obs., Lambda: 0.001, Delta: 0.47\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_36.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:14:52,182] Finished trial#36 resulted in value: 1000000000.0. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 2.5764e+05 on 1389 obs.\n",
" Cycle: 0, Time: 0.24s, Chi**2: 34722 for 1389 obs., Lambda: 0.001, Delta: 0.865\n",
"initial chi^2 34722 on 1389 obs.\n",
" Cycle: 1, Time: 0.25s, Chi**2: 34721 for 1389 obs., Lambda: 0.001, Delta: 1.72e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 33 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_37.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 33 variables:\n",
"**** Refinement failed - singular matrix ****\n",
"****ERROR - Refinement failed\n",
" ***** Refinement error *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:14:55,249] Finished trial#37 resulted in value: 35.157689542412264. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 3.6462e+05 on 1405 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 51979 for 1405 obs., Lambda: 0.001, Delta: 0.857\n",
"initial chi^2 51979 on 1405 obs.\n",
" Cycle: 1, Time: 0.17s, Chi**2: 51978 for 1405 obs., Lambda: 0.001, Delta: 2.33e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n",
"initial chi^2 62987 on 1405 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 49691 for 1405 obs., Lambda: 0.001, Delta: 0.211\n",
"initial chi^2 49691 on 1405 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 49578 for 1405 obs., Lambda: 0.001, Delta: 0.00226\n",
"initial chi^2 49578 on 1405 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 49302 for 1405 obs., Lambda: 0.001, Delta: 0.00558\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 49302 on 1405 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 37750 for 1405 obs., Lambda: 0.001, Delta: 0.234\n",
"initial chi^2 37743 on 1405 obs.\n",
" Cycle: 1, Time: 0.20s, Chi**2: 35774 for 1405 obs., Lambda: 0.001, Delta: 0.0522\n",
"initial chi^2 35774 on 1405 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 34340 for 1405 obs., Lambda: 0.001, Delta: 0.0401\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n",
"initial chi^2 34340 on 1405 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 33264 for 1405 obs., Lambda: 0.001, Delta: 0.0314\n",
"initial chi^2 33264 on 1405 obs.\n",
" Cycle: 1, Time: 0.18s, Chi**2: 32435 for 1405 obs., Lambda: 0.001, Delta: 0.0249\n",
"initial chi^2 32436 on 1405 obs.\n",
" Cycle: 2, Time: 0.18s, Chi**2: 31813 for 1405 obs., Lambda: 0.001, Delta: 0.0192\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n",
"initial chi^2 31813 on 1405 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 6878.1 for 1405 obs., Lambda: 0.001, Delta: 0.784\n",
"initial chi^2 6878 on 1405 obs.\n",
" Cycle: 1, Time: 0.21s, Chi**2: 6685.7 for 1405 obs., Lambda: 0.001, Delta: 0.028\n",
"initial chi^2 6683.6 on 1405 obs.\n",
"new chi^2 3.6435e+05 on 1405 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 1.2024e+05 on 1405 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 1.62s, Chi**2: 5171.1 for 1405 obs., Lambda: 0.001, Delta: 0.226\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 5170.7 on 1405 obs.\n",
"new chi^2 39696 on 1405 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 11414 on 1405 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.38s, Chi**2: 3717.2 for 1405 obs., Lambda: 0.01, Delta: 0.281\n",
"initial chi^2 3717.5 on 1405 obs.\n",
"new chi^2 7486.8 on 1405 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
"new chi^2 5265.7 on 1405 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n",
" Cycle: 1, Time: 0.33s, Chi**2: 3577.7 for 1405 obs., Lambda: 0.1, Delta: 0.0376\n",
"initial chi^2 3577.7 on 1405 obs.\n",
" Cycle: 2, Time: 0.21s, Chi**2: 3434.4 for 1405 obs., Lambda: 0.1, Delta: 0.04\n",
"Found 7 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 36 variables:\n",
"initial chi^2 1.693e+08 on 4251 obs.\n",
" Cycle: 0, Time: 0.63s, Chi**2: 15329 for 4251 obs., Lambda: 0.001, Delta: 1\n",
"initial chi^2 15331 on 4251 obs.\n",
" Cycle: 1, Time: 0.62s, Chi**2: 14410 for 4251 obs., Lambda: 0.001, Delta: 0.0601\n",
"initial chi^2 14410 on 4251 obs.\n",
" Cycle: 2, Time: 0.61s, Chi**2: 14133 for 4251 obs., Lambda: 0.001, Delta: 0.0192\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_38.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:15:04,782] Finished trial#38 resulted in value: 9.649344818994168. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"GSAS-II binary directory: /opt/conda/GSASII/bindist\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n",
"initial chi^2 5.0635e+05 on 1706 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 79833 for 1706 obs., Lambda: 0.001, Delta: 0.842\n",
"initial chi^2 79833 on 1706 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 79832 for 1706 obs., Lambda: 0.001, Delta: 1.8e-05\n",
"converged\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n",
"initial chi^2 96012 on 1706 obs.\n",
" Cycle: 0, Time: 0.18s, Chi**2: 77365 for 1706 obs., Lambda: 0.001, Delta: 0.194\n",
"initial chi^2 77365 on 1706 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 76864 for 1706 obs., Lambda: 0.001, Delta: 0.00648\n",
"initial chi^2 76864 on 1706 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 76719 for 1706 obs., Lambda: 0.001, Delta: 0.00189\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 76719 on 1706 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 67921 for 1706 obs., Lambda: 0.001, Delta: 0.115\n",
"initial chi^2 67919 on 1706 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 61699 for 1706 obs., Lambda: 0.001, Delta: 0.0916\n",
"initial chi^2 61695 on 1706 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 60162 for 1706 obs., Lambda: 0.001, Delta: 0.0249\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n",
"initial chi^2 60161 on 1706 obs.\n",
" Cycle: 0, Time: 0.21s, Chi**2: 59094 for 1706 obs., Lambda: 0.001, Delta: 0.0177\n",
"initial chi^2 59094 on 1706 obs.\n",
" Cycle: 1, Time: 0.19s, Chi**2: 58273 for 1706 obs., Lambda: 0.001, Delta: 0.0139\n",
"initial chi^2 58273 on 1706 obs.\n",
" Cycle: 2, Time: 0.19s, Chi**2: 57654 for 1706 obs., Lambda: 0.001, Delta: 0.0106\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n",
"initial chi^2 57654 on 1706 obs.\n",
" Cycle: 0, Time: 0.20s, Chi**2: 11606 for 1706 obs., Lambda: 0.001, Delta: 0.799\n",
"initial chi^2 11607 on 1706 obs.\n",
" Cycle: 1, Time: 0.22s, Chi**2: 10577 for 1706 obs., Lambda: 0.001, Delta: 0.0887\n",
"initial chi^2 10566 on 1706 obs.\n",
"new chi^2 5.8741e+05 on 1706 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n",
"new chi^2 2.6263e+05 on 1706 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n",
" Cycle: 2, Time: 1.82s, Chi**2: 6995.9 for 1706 obs., Lambda: 0.001, Delta: 0.338\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 34 variables:\n",
"initial chi^2 6994.4 on 1706 obs.\n",
"new chi^2 1.8928e+05 on 1706 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n",
"new chi^2 56635 on 1706 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n",
" Cycle: 0, Time: 0.52s, Chi**2: 6067.3 for 1706 obs., Lambda: 0.01, Delta: 0.133\n",
"initial chi^2 6067.5 on 1706 obs.\n",
" Cycle: 1, Time: 0.24s, Chi**2: 4730.5 for 1706 obs., Lambda: 0.01, Delta: 0.22\n",
"initial chi^2 4730.8 on 1706 obs.\n",
" Cycle: 2, Time: 0.31s, Chi**2: 4481.2 for 1706 obs., Lambda: 0.01, Delta: 0.0528\n",
"Found 5 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n",
"gpx file saved as /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
" Hessian Levenberg-Marquardt SVD refinement on 34 variables:\n",
"initial chi^2 1.8791e+06 on 4251 obs.\n",
" Cycle: 0, Time: 0.59s, Chi**2: 15307 for 4251 obs., Lambda: 0.001, Delta: 0.992\n",
"initial chi^2 15307 on 4251 obs.\n",
" Cycle: 1, Time: 0.60s, Chi**2: 15092 for 4251 obs., Lambda: 0.001, Delta: 0.014\n",
"initial chi^2 15093 on 4251 obs.\n",
" Cycle: 2, Time: 0.61s, Chi**2: 15067 for 4251 obs., Lambda: 0.001, Delta: 0.00168\n",
"Found 0 SVD zeros\n",
"Read from file:/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.bak0.gpx\n",
"Save to file :/bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.gpx\n",
"GPX file save successful\n",
" Refinement results are in file: /bbo_rietveld/work/DSMO/DSMO_seed1024_trial_39.lst\n",
" ***** Refinement successful *****\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"[I 2020-01-12 11:15:14,950] Finished trial#39 resulted in value: 9.962920511014026. Current best value is 9.620295980284146 with parameters: {'Limits lower bound': 51.32815472896531, 'Limits upper bound': 99.58797843526817, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n"
]
}
],
"source": [
"# Optimize\n",
"study.optimize(objective, n_trials=40, n_jobs=1)"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [
{
"data": {
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"<table border=\"1\" class=\"dataframe\">\n",
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" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>trial</th>\n",
" <th>Rwp</th>\n",
" <th>datetime_start</th>\n",
" <th>datetime_complete</th>\n",
" <th>Background refine</th>\n",
" <th>Background type</th>\n",
" <th>Instrument_parameters refine Zero</th>\n",
" <th>Limits lower bound</th>\n",
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" <th>Sample_parameters refine DisplaceY</th>\n",
" <th>Sample_parameters refine Scale</th>\n",
" <th>limits refine</th>\n",
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" <td>9</td>\n",
" <td>9</td>\n",
" <td>9.620296e+00</td>\n",
" <td>2020-01-12 11:09:36.446159</td>\n",
" <td>2020-01-12 11:09:48.759399</td>\n",
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" <td>33</td>\n",
" <td>33</td>\n",
" <td>9.646258e+00</td>\n",
" <td>2020-01-12 11:14:01.467527</td>\n",
" <td>2020-01-12 11:14:09.377501</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>53.033355</td>\n",
" <td>77.455201</td>\n",
" <td>16</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
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" <tr>\n",
" <td>38</td>\n",
" <td>38</td>\n",
" <td>9.649345e+00</td>\n",
" <td>2020-01-12 11:14:55.252275</td>\n",
" <td>2020-01-12 11:15:04.762553</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>48.190518</td>\n",
" <td>76.271637</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>29</td>\n",
" <td>29</td>\n",
" <td>9.678146e+00</td>\n",
" <td>2020-01-12 11:13:26.299585</td>\n",
" <td>2020-01-12 11:13:35.424710</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>53.838344</td>\n",
" <td>83.929909</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>31</td>\n",
" <td>31</td>\n",
" <td>9.709106e+00</td>\n",
" <td>2020-01-12 11:13:42.959230</td>\n",
" <td>2020-01-12 11:13:52.451782</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>52.209354</td>\n",
" <td>84.388927</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>6</td>\n",
" <td>6</td>\n",
" <td>9.721851e+00</td>\n",
" <td>2020-01-12 11:09:11.055607</td>\n",
" <td>2020-01-12 11:09:18.513767</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>53.639069</td>\n",
" <td>78.643641</td>\n",
" <td>16</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>35</td>\n",
" <td>35</td>\n",
" <td>9.761938e+00</td>\n",
" <td>2020-01-12 11:14:17.171261</td>\n",
" <td>2020-01-12 11:14:25.422168</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>36.398201</td>\n",
" <td>72.441562</td>\n",
" <td>14</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>7</td>\n",
" <td>7</td>\n",
" <td>9.782234e+00</td>\n",
" <td>2020-01-12 11:09:18.520694</td>\n",
" <td>2020-01-12 11:09:27.992165</td>\n",
" <td>True</td>\n",
" <td>lin interpolate</td>\n",
" <td>True</td>\n",
" <td>50.271752</td>\n",
" <td>85.007972</td>\n",
" <td>13</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>34</td>\n",
" <td>34</td>\n",
" <td>9.854486e+00</td>\n",
" <td>2020-01-12 11:14:09.397881</td>\n",
" <td>2020-01-12 11:14:17.149682</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>44.908743</td>\n",
" <td>71.900984</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>21</td>\n",
" <td>21</td>\n",
" <td>9.901240e+00</td>\n",
" <td>2020-01-12 11:12:14.304810</td>\n",
" <td>2020-01-12 11:12:23.071280</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>45.047292</td>\n",
" <td>80.053617</td>\n",
" <td>9</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>26</td>\n",
" <td>26</td>\n",
" <td>9.909688e+00</td>\n",
" <td>2020-01-12 11:12:58.540891</td>\n",
" <td>2020-01-12 11:13:07.168922</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>46.512090</td>\n",
" <td>77.934782</td>\n",
" <td>9</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>39</td>\n",
" <td>39</td>\n",
" <td>9.962921e+00</td>\n",
" <td>2020-01-12 11:15:04.785898</td>\n",
" <td>2020-01-12 11:15:14.929491</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>42.474345</td>\n",
" <td>76.566132</td>\n",
" <td>14</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>30</td>\n",
" <td>30</td>\n",
" <td>1.141454e+01</td>\n",
" <td>2020-01-12 11:13:35.443064</td>\n",
" <td>2020-01-12 11:13:42.940152</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>55.622021</td>\n",
" <td>81.762180</td>\n",
" <td>7</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>12</td>\n",
" <td>12</td>\n",
" <td>1.467779e+01</td>\n",
" <td>2020-01-12 11:10:05.916349</td>\n",
" <td>2020-01-12 11:10:15.360199</td>\n",
" <td>True</td>\n",
" <td>log interpolate</td>\n",
" <td>True</td>\n",
" <td>56.545875</td>\n",
" <td>90.183619</td>\n",
" <td>4</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>15</td>\n",
" <td>15</td>\n",
" <td>1.630069e+01</td>\n",
" <td>2020-01-12 11:10:31.648142</td>\n",
" <td>2020-01-12 11:10:40.628645</td>\n",
" <td>False</td>\n",
" <td>chebyschev</td>\n",
" <td>False</td>\n",
" <td>30.242443</td>\n",
" <td>74.907461</td>\n",
" <td>5</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>11</td>\n",
" <td>11</td>\n",
" <td>1.697598e+01</td>\n",
" <td>2020-01-12 11:09:57.560868</td>\n",
" <td>2020-01-12 11:10:05.906889</td>\n",
" <td>True</td>\n",
" <td>chebyschev</td>\n",
" <td>True</td>\n",
" <td>79.654135</td>\n",
" <td>99.959771</td>\n",
" <td>2</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>0</td>\n",
" <td>0</td>\n",
" <td>1.778673e+01</td>\n",
" <td>2020-01-12 11:08:26.767740</td>\n",
" <td>2020-01-12 11:08:37.636782</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>False</td>\n",
" <td>57.099930</td>\n",
" <td>99.929321</td>\n",
" <td>2</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>3</td>\n",
" <td>3</td>\n",
" <td>2.836075e+01</td>\n",
" <td>2020-01-12 11:08:54.088461</td>\n",
" <td>2020-01-12 11:08:56.653367</td>\n",
" <td>True</td>\n",
" <td>inv interpolate</td>\n",
" <td>False</td>\n",
" <td>72.848774</td>\n",
" <td>94.090748</td>\n",
" <td>14</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>37</td>\n",
" <td>37</td>\n",
" <td>3.515769e+01</td>\n",
" <td>2020-01-12 11:14:52.187693</td>\n",
" <td>2020-01-12 11:14:55.229482</td>\n",
" <td>True</td>\n",
" <td>inv interpolate</td>\n",
" <td>True</td>\n",
" <td>59.555933</td>\n",
" <td>87.316647</td>\n",
" <td>12</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>19</td>\n",
" <td>19</td>\n",
" <td>1.000000e+02</td>\n",
" <td>2020-01-12 11:11:58.397146</td>\n",
" <td>2020-01-12 11:12:06.807239</td>\n",
" <td>True</td>\n",
" <td>Q^2 power series</td>\n",
" <td>False</td>\n",
" <td>49.462238</td>\n",
" <td>96.185955</td>\n",
" <td>14</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>36</td>\n",
" <td>36</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:14:25.444344</td>\n",
" <td>2020-01-12 11:14:52.147520</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>67.347639</td>\n",
" <td>90.210792</td>\n",
" <td>16</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>1</td>\n",
" <td>1</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:08:37.640400</td>\n",
" <td>2020-01-12 11:08:46.059765</td>\n",
" <td>False</td>\n",
" <td>inv interpolate</td>\n",
" <td>False</td>\n",
" <td>60.398535</td>\n",
" <td>92.029115</td>\n",
" <td>1</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>2</td>\n",
" <td>2</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:08:46.064048</td>\n",
" <td>2020-01-12 11:08:54.083763</td>\n",
" <td>True</td>\n",
" <td>lin interpolate</td>\n",
" <td>False</td>\n",
" <td>67.943735</td>\n",
" <td>89.673503</td>\n",
" <td>2</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>32</td>\n",
" <td>32</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:13:52.471439</td>\n",
" <td>2020-01-12 11:14:01.447423</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>59.649502</td>\n",
" <td>82.367842</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>4</td>\n",
" <td>4</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:08:56.658600</td>\n",
" <td>2020-01-12 11:09:03.024936</td>\n",
" <td>True</td>\n",
" <td>lin interpolate</td>\n",
" <td>False</td>\n",
" <td>31.734441</td>\n",
" <td>54.352351</td>\n",
" <td>1</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>5</td>\n",
" <td>5</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:09:03.030826</td>\n",
" <td>2020-01-12 11:09:11.049234</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>False</td>\n",
" <td>71.684000</td>\n",
" <td>92.332944</td>\n",
" <td>13</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>8</td>\n",
" <td>8</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:09:27.999241</td>\n",
" <td>2020-01-12 11:09:36.438133</td>\n",
" <td>False</td>\n",
" <td>lin interpolate</td>\n",
" <td>True</td>\n",
" <td>73.862565</td>\n",
" <td>95.562494</td>\n",
" <td>14</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>16</td>\n",
" <td>16</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:10:40.640700</td>\n",
" <td>2020-01-12 11:10:53.005633</td>\n",
" <td>False</td>\n",
" <td>log interpolate</td>\n",
" <td>False</td>\n",
" <td>73.532971</td>\n",
" <td>98.141175</td>\n",
" <td>3</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>17</td>\n",
" <td>17</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:10:53.018539</td>\n",
" <td>2020-01-12 11:11:00.912355</td>\n",
" <td>False</td>\n",
" <td>lin interpolate</td>\n",
" <td>True</td>\n",
" <td>65.380733</td>\n",
" <td>86.662406</td>\n",
" <td>11</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>10</td>\n",
" <td>10</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:09:48.768750</td>\n",
" <td>2020-01-12 11:09:57.551228</td>\n",
" <td>True</td>\n",
" <td>inv interpolate</td>\n",
" <td>True</td>\n",
" <td>78.129610</td>\n",
" <td>98.406409</td>\n",
" <td>4</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>25</td>\n",
" <td>25</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:12:47.317987</td>\n",
" <td>2020-01-12 11:12:58.524121</td>\n",
" <td>True</td>\n",
" <td>lin interpolate</td>\n",
" <td>True</td>\n",
" <td>62.822086</td>\n",
" <td>83.815377</td>\n",
" <td>11</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>24</td>\n",
" <td>24</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:12:39.104699</td>\n",
" <td>2020-01-12 11:12:47.300598</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>23.920062</td>\n",
" <td>64.006906</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>23</td>\n",
" <td>23</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:12:31.210222</td>\n",
" <td>2020-01-12 11:12:39.088206</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>38.533820</td>\n",
" <td>68.703438</td>\n",
" <td>11</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>22</td>\n",
" <td>22</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:12:23.085830</td>\n",
" <td>2020-01-12 11:12:31.195250</td>\n",
" <td>True</td>\n",
" <td>Q^-2 power series</td>\n",
" <td>True</td>\n",
" <td>41.310838</td>\n",
" <td>84.015233</td>\n",
" <td>16</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>13</td>\n",
" <td>13</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:10:15.371373</td>\n",
" <td>2020-01-12 11:10:23.594754</td>\n",
" <td>True</td>\n",
" <td>Q^-2 power series</td>\n",
" <td>False</td>\n",
" <td>32.266067</td>\n",
" <td>75.758781</td>\n",
" <td>16</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>20</td>\n",
" <td>20</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:12:06.822297</td>\n",
" <td>2020-01-12 11:12:14.290967</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>41.646959</td>\n",
" <td>66.772393</td>\n",
" <td>16</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>14</td>\n",
" <td>14</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:10:23.604995</td>\n",
" <td>2020-01-12 11:10:31.636746</td>\n",
" <td>False</td>\n",
" <td>Q^2 power series</td>\n",
" <td>True</td>\n",
" <td>52.141860</td>\n",
" <td>93.723792</td>\n",
" <td>1</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>18</td>\n",
" <td>18</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:11:00.924739</td>\n",
" <td>2020-01-12 11:11:58.374141</td>\n",
" <td>True</td>\n",
" <td>cosine</td>\n",
" <td>True</td>\n",
" <td>55.149580</td>\n",
" <td>96.372014</td>\n",
" <td>13</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <td>27</td>\n",
" <td>27</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:13:07.186938</td>\n",
" <td>2020-01-12 11:13:15.882073</td>\n",
" <td>True</td>\n",
" <td>log interpolate</td>\n",
" <td>True</td>\n",
" <td>50.796440</td>\n",
" <td>80.528951</td>\n",
" <td>12</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <td>28</td>\n",
" <td>28</td>\n",
" <td>1.000000e+09</td>\n",
" <td>2020-01-12 11:13:15.913500</td>\n",
" <td>2020-01-12 11:13:26.281464</td>\n",
" <td>True</td>\n",
" <td>chebyschev</td>\n",
" <td>True</td>\n",
" <td>60.547714</td>\n",
" <td>87.914870</td>\n",
" <td>15</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" trial Rwp datetime_start datetime_complete \\\n",
"9 9 9.620296e+00 2020-01-12 11:09:36.446159 2020-01-12 11:09:48.759399 \n",
"33 33 9.646258e+00 2020-01-12 11:14:01.467527 2020-01-12 11:14:09.377501 \n",
"38 38 9.649345e+00 2020-01-12 11:14:55.252275 2020-01-12 11:15:04.762553 \n",
"29 29 9.678146e+00 2020-01-12 11:13:26.299585 2020-01-12 11:13:35.424710 \n",
"31 31 9.709106e+00 2020-01-12 11:13:42.959230 2020-01-12 11:13:52.451782 \n",
"6 6 9.721851e+00 2020-01-12 11:09:11.055607 2020-01-12 11:09:18.513767 \n",
"35 35 9.761938e+00 2020-01-12 11:14:17.171261 2020-01-12 11:14:25.422168 \n",
"7 7 9.782234e+00 2020-01-12 11:09:18.520694 2020-01-12 11:09:27.992165 \n",
"34 34 9.854486e+00 2020-01-12 11:14:09.397881 2020-01-12 11:14:17.149682 \n",
"21 21 9.901240e+00 2020-01-12 11:12:14.304810 2020-01-12 11:12:23.071280 \n",
"26 26 9.909688e+00 2020-01-12 11:12:58.540891 2020-01-12 11:13:07.168922 \n",
"39 39 9.962921e+00 2020-01-12 11:15:04.785898 2020-01-12 11:15:14.929491 \n",
"30 30 1.141454e+01 2020-01-12 11:13:35.443064 2020-01-12 11:13:42.940152 \n",
"12 12 1.467779e+01 2020-01-12 11:10:05.916349 2020-01-12 11:10:15.360199 \n",
"15 15 1.630069e+01 2020-01-12 11:10:31.648142 2020-01-12 11:10:40.628645 \n",
"11 11 1.697598e+01 2020-01-12 11:09:57.560868 2020-01-12 11:10:05.906889 \n",
"0 0 1.778673e+01 2020-01-12 11:08:26.767740 2020-01-12 11:08:37.636782 \n",
"3 3 2.836075e+01 2020-01-12 11:08:54.088461 2020-01-12 11:08:56.653367 \n",
"37 37 3.515769e+01 2020-01-12 11:14:52.187693 2020-01-12 11:14:55.229482 \n",
"19 19 1.000000e+02 2020-01-12 11:11:58.397146 2020-01-12 11:12:06.807239 \n",
"36 36 1.000000e+09 2020-01-12 11:14:25.444344 2020-01-12 11:14:52.147520 \n",
"1 1 1.000000e+09 2020-01-12 11:08:37.640400 2020-01-12 11:08:46.059765 \n",
"2 2 1.000000e+09 2020-01-12 11:08:46.064048 2020-01-12 11:08:54.083763 \n",
"32 32 1.000000e+09 2020-01-12 11:13:52.471439 2020-01-12 11:14:01.447423 \n",
"4 4 1.000000e+09 2020-01-12 11:08:56.658600 2020-01-12 11:09:03.024936 \n",
"5 5 1.000000e+09 2020-01-12 11:09:03.030826 2020-01-12 11:09:11.049234 \n",
"8 8 1.000000e+09 2020-01-12 11:09:27.999241 2020-01-12 11:09:36.438133 \n",
"16 16 1.000000e+09 2020-01-12 11:10:40.640700 2020-01-12 11:10:53.005633 \n",
"17 17 1.000000e+09 2020-01-12 11:10:53.018539 2020-01-12 11:11:00.912355 \n",
"10 10 1.000000e+09 2020-01-12 11:09:48.768750 2020-01-12 11:09:57.551228 \n",
"25 25 1.000000e+09 2020-01-12 11:12:47.317987 2020-01-12 11:12:58.524121 \n",
"24 24 1.000000e+09 2020-01-12 11:12:39.104699 2020-01-12 11:12:47.300598 \n",
"23 23 1.000000e+09 2020-01-12 11:12:31.210222 2020-01-12 11:12:39.088206 \n",
"22 22 1.000000e+09 2020-01-12 11:12:23.085830 2020-01-12 11:12:31.195250 \n",
"13 13 1.000000e+09 2020-01-12 11:10:15.371373 2020-01-12 11:10:23.594754 \n",
"20 20 1.000000e+09 2020-01-12 11:12:06.822297 2020-01-12 11:12:14.290967 \n",
"14 14 1.000000e+09 2020-01-12 11:10:23.604995 2020-01-12 11:10:31.636746 \n",
"18 18 1.000000e+09 2020-01-12 11:11:00.924739 2020-01-12 11:11:58.374141 \n",
"27 27 1.000000e+09 2020-01-12 11:13:07.186938 2020-01-12 11:13:15.882073 \n",
"28 28 1.000000e+09 2020-01-12 11:13:15.913500 2020-01-12 11:13:26.281464 \n",
"\n",
" Background refine Background type Instrument_parameters refine Zero \\\n",
"9 True cosine True \n",
"33 True cosine True \n",
"38 True cosine True \n",
"29 True cosine True \n",
"31 True cosine True \n",
"6 True cosine True \n",
"35 True cosine True \n",
"7 True lin interpolate True \n",
"34 True cosine True \n",
"21 True cosine True \n",
"26 True cosine True \n",
"39 True cosine True \n",
"30 True cosine True \n",
"12 True log interpolate True \n",
"15 False chebyschev False \n",
"11 True chebyschev True \n",
"0 True cosine False \n",
"3 True inv interpolate False \n",
"37 True inv interpolate True \n",
"19 True Q^2 power series False \n",
"36 True cosine True \n",
"1 False inv interpolate False \n",
"2 True lin interpolate False \n",
"32 True cosine True \n",
"4 True lin interpolate False \n",
"5 True cosine False \n",
"8 False lin interpolate True \n",
"16 False log interpolate False \n",
"17 False lin interpolate True \n",
"10 True inv interpolate True \n",
"25 True lin interpolate True \n",
"24 True cosine True \n",
"23 True cosine True \n",
"22 True Q^-2 power series True \n",
"13 True Q^-2 power series False \n",
"20 True cosine True \n",
"14 False Q^2 power series True \n",
"18 True cosine True \n",
"27 True log interpolate True \n",
"28 True chebyschev True \n",
"\n",
" Limits lower bound Limits upper bound Number of coefficietns \\\n",
"9 51.328155 99.587978 16 \n",
"33 53.033355 77.455201 16 \n",
"38 48.190518 76.271637 15 \n",
"29 53.838344 83.929909 15 \n",
"31 52.209354 84.388927 15 \n",
"6 53.639069 78.643641 16 \n",
"35 36.398201 72.441562 14 \n",
"7 50.271752 85.007972 13 \n",
"34 44.908743 71.900984 15 \n",
"21 45.047292 80.053617 9 \n",
"26 46.512090 77.934782 9 \n",
"39 42.474345 76.566132 14 \n",
"30 55.622021 81.762180 7 \n",
"12 56.545875 90.183619 4 \n",
"15 30.242443 74.907461 5 \n",
"11 79.654135 99.959771 2 \n",
"0 57.099930 99.929321 2 \n",
"3 72.848774 94.090748 14 \n",
"37 59.555933 87.316647 12 \n",
"19 49.462238 96.185955 14 \n",
"36 67.347639 90.210792 16 \n",
"1 60.398535 92.029115 1 \n",
"2 67.943735 89.673503 2 \n",
"32 59.649502 82.367842 15 \n",
"4 31.734441 54.352351 1 \n",
"5 71.684000 92.332944 13 \n",
"8 73.862565 95.562494 14 \n",
"16 73.532971 98.141175 3 \n",
"17 65.380733 86.662406 11 \n",
"10 78.129610 98.406409 4 \n",
"25 62.822086 83.815377 11 \n",
"24 23.920062 64.006906 15 \n",
"23 38.533820 68.703438 11 \n",
"22 41.310838 84.015233 16 \n",
"13 32.266067 75.758781 16 \n",
"20 41.646959 66.772393 16 \n",
"14 52.141860 93.723792 1 \n",
"18 55.149580 96.372014 13 \n",
"27 50.796440 80.528951 12 \n",
"28 60.547714 87.914870 15 \n",
"\n",
" Peakshape_parameters refine SH/L Peakshape_parameters refine U \\\n",
"9 True True \n",
"33 True True \n",
"38 True True \n",
"29 True True \n",
"31 True True \n",
"6 False False \n",
"35 True True \n",
"7 True True \n",
"34 True True \n",
"21 True True \n",
"26 True True \n",
"39 True True \n",
"30 False False \n",
"12 False False \n",
"15 True True \n",
"11 True False \n",
"0 False True \n",
"3 False False \n",
"37 True True \n",
"19 True True \n",
"36 True True \n",
"1 False False \n",
"2 True True \n",
"32 True True \n",
"4 False True \n",
"5 False False \n",
"8 False False \n",
"16 True False \n",
"17 False True \n",
"10 False True \n",
"25 True True \n",
"24 True True \n",
"23 True True \n",
"22 True True \n",
"13 False False \n",
"20 True True \n",
"14 False False \n",
"18 True True \n",
"27 True False \n",
"28 True True \n",
"\n",
" Peakshape_parameters refine V Peakshape_parameters refine W \\\n",
"9 False False \n",
"33 False True \n",
"38 False True \n",
"29 False True \n",
"31 False True \n",
"6 False True \n",
"35 False True \n",
"7 True True \n",
"34 False True \n",
"21 False True \n",
"26 True True \n",
"39 False False \n",
"30 False False \n",
"12 True False \n",
"15 True True \n",
"11 False False \n",
"0 False True \n",
"3 False True \n",
"37 False True \n",
"19 True True \n",
"36 False True \n",
"1 True True \n",
"2 False False \n",
"32 False True \n",
"4 False False \n",
"5 True True \n",
"8 True False \n",
"16 False False \n",
"17 True True \n",
"10 False True \n",
"25 False True \n",
"24 True True \n",
"23 False True \n",
"22 False True \n",
"13 True False \n",
"20 False False \n",
"14 False False \n",
"18 False False \n",
"27 False True \n",
"28 False True \n",
"\n",
" Peakshape_parameters refine X Peakshape_parameters refine Y \\\n",
"9 True True \n",
"33 True True \n",
"38 True True \n",
"29 True True \n",
"31 True True \n",
"6 True True \n",
"35 True True \n",
"7 False True \n",
"34 True True \n",
"21 True True \n",
"26 True True \n",
"39 True True \n",
"30 True True \n",
"12 False False \n",
"15 True False \n",
"11 True False \n",
"0 False False \n",
"3 True False \n",
"37 True True \n",
"19 False False \n",
"36 True True \n",
"1 False True \n",
"2 True True \n",
"32 True True \n",
"4 False True \n",
"5 False False \n",
"8 True False \n",
"16 True False \n",
"17 False False \n",
"10 False True \n",
"25 True True \n",
"24 True True \n",
"23 True True \n",
"22 True True \n",
"13 False False \n",
"20 True True \n",
"14 False False \n",
"18 False False \n",
"27 True True \n",
"28 True True \n",
"\n",
" Sample_parameters refine DisplaceX Sample_parameters refine DisplaceY \\\n",
"9 False True \n",
"33 True True \n",
"38 True True \n",
"29 True True \n",
"31 True True \n",
"6 False True \n",
"35 True True \n",
"7 True False \n",
"34 True True \n",
"21 False True \n",
"26 True True \n",
"39 True True \n",
"30 True True \n",
"12 True False \n",
"15 True False \n",
"11 False False \n",
"0 True False \n",
"3 True True \n",
"37 True True \n",
"19 True True \n",
"36 True True \n",
"1 False False \n",
"2 False True \n",
"32 True True \n",
"4 True False \n",
"5 False False \n",
"8 True True \n",
"16 False False \n",
"17 False False \n",
"10 True False \n",
"25 False True \n",
"24 True True \n",
"23 False True \n",
"22 False True \n",
"13 False True \n",
"20 False True \n",
"14 False False \n",
"18 False True \n",
"27 False True \n",
"28 False True \n",
"\n",
" Sample_parameters refine Scale limits refine \n",
"9 True True \n",
"33 True True \n",
"38 True True \n",
"29 True True \n",
"31 True True \n",
"6 True True \n",
"35 True True \n",
"7 True True \n",
"34 True True \n",
"21 True True \n",
"26 True True \n",
"39 True True \n",
"30 True True \n",
"12 True True \n",
"15 True True \n",
"11 False False \n",
"0 True False \n",
"3 True False \n",
"37 True True \n",
"19 False True \n",
"36 True True \n",
"1 True False \n",
"2 True True \n",
"32 True True \n",
"4 True True \n",
"5 True True \n",
"8 False True \n",
"16 True True \n",
"17 True False \n",
"10 True True \n",
"25 True True \n",
"24 True True \n",
"23 True True \n",
"22 True True \n",
"13 True False \n",
"20 True True \n",
"14 False False \n",
"18 True False \n",
"27 False True \n",
"28 True True "
]
},
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Results\n",
"df = study.trials_dataframe()\n",
"df.columns = [' '.join(col).replace('params', '').strip() for col in df.columns.values]\n",
"df.rename(columns={'value':'Rwp', 'number':'trial'}, inplace=True)\n",
"df.drop(columns=['state', 'system_attrs _number'], inplace=True)\n",
"df.sort_values('Rwp')"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"{'Limits lower bound': 51.32815472896531,\n",
" 'Limits upper bound': 99.58797843526817,\n",
" 'limits refine': True,\n",
" 'Background type': 'cosine',\n",
" 'Number of coefficietns': 16,\n",
" 'Background refine': True,\n",
" 'Instrument_parameters refine Zero': True,\n",
" 'Sample_parameters refine DisplaceX': False,\n",
" 'Sample_parameters refine DisplaceY': True,\n",
" 'Sample_parameters refine Scale': True,\n",
" 'Peakshape_parameters refine U': True,\n",
" 'Peakshape_parameters refine V': False,\n",
" 'Peakshape_parameters refine W': False,\n",
" 'Peakshape_parameters refine X': True,\n",
" 'Peakshape_parameters refine Y': True,\n",
" 'Peakshape_parameters refine SH/L': True}"
]
},
"execution_count": 9,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Best configuration\n",
"study.best_params"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"9.620295980284146"
]
},
"execution_count": 10,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Best Rwp\n",
"study.best_value"
]
},
{
"cell_type": "code",
"execution_count": 17,
"metadata": {},
"outputs": [
{
"data": {
"image/png": "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\n",
"text/plain": [
"<Figure size 432x288 with 1 Axes>"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# Rwp plot\n",
"def rwp_plot():\n",
" minvalues = [df.iloc[0]['Rwp']]\n",
" for i in range(1, df.shape[0]):\n",
" minvalues.append(min(minvalues[-1], df.iloc[i]['Rwp']))\n",
" minvalues = pd.DataFrame(minvalues)\n",
" \n",
" minvalues.plot(legend=None)\n",
" plt.ylim([9, 19])\n",
" plt.grid(color='#cccccc')\n",
" plt.ylabel('$R_{wp}$')\n",
" plt.xlabel('Number of trials')\n",
" plt.show()\n",
" \n",
"rwp_plot()"
]
},
{
"cell_type": "code",
"execution_count": 21,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"<Figure size 432x288 with 2 Axes>"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# Rietveld plot\n",
"def rietveld_plot():\n",
" import GSASIIscriptable as G2sc\n",
"\n",
" gpx = G2sc.G2Project(\n",
" '%s/%s_seed%s_trial_%s.gpx' % (WORK_DIR, STUDY_NAME, RANDOM_SEED, study.best_trial.number))\n",
"\n",
" hist1 = gpx.histograms()[0]\n",
" phase0 = gpx.phases()[0]\n",
"\n",
" hist = hist1\n",
" i = 5\n",
" two_theta = hist.getdata(\"X\")[::i]\n",
" Yobs = hist.getdata(\"Yobs\")[::i]\n",
" Ycalc = hist.getdata(\"Ycalc\")[::i]\n",
" bg = hist.getdata(\"Background\")[::i]\n",
" residual = hist.getdata(\"Residual\")[::i]\n",
"\n",
" fig = plt.figure()\n",
" gs = GridSpec(5, 1, figure=fig)\n",
" ax1 = fig.add_subplot(gs[:4, :])\n",
" ax2 = fig.add_subplot(gs[4, :])\n",
" fig.subplots_adjust(hspace=0)\n",
" ax1.grid(color='#cccccc')\n",
"\n",
" ax1.scatter(two_theta, Yobs, marker='P', lw=0.0001, c='Black', label='XRD (Obs)')\n",
" ax1.plot(two_theta, Ycalc, label='XRD (Calc)')\n",
" ax1.plot(two_theta, bg, color='red', label='Background (Calc)')\n",
" ax1.set_ylabel('Intensity')\n",
" ax1.legend()\n",
" ax2.plot(two_theta, residual, color='blue')\n",
" plt.setp(ax1.get_xticklabels(), visible=False);\n",
" ax2.set_ylim(-6600, 6600)\n",
" plt.xlabel(r'$2\\theta$ (deg.)')\n",
" ax2.set_ylabel('Residual')\n",
" ax1.set_xlim(15, 100)\n",
" ax2.set_xlim(15, 100)\n",
" plt.show()\n",
" \n",
"rietveld_plot()"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
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