ehermes

16

Pt     -2.593261880000000      3.499820730000000     -0.439391810000000
Pt     -0.170176700000000      3.486943050000000     -1.775160080000000
Pt     -0.226595440000000      3.382244140000000      0.989191480000000
Pt      2.196489740000000      3.369366450000000     -0.346576790000000
Pt     -1.056462290000000      1.199620090000000     -0.495146010000000
Pt      1.366622890000000      1.186742400000000     -1.830914280000000
Pt     -1.112881030000000      1.094921180000000      2.269205560000000
Pt      1.310204150000000      1.082043490000000      0.933437280000000

ehermes

#!/bin/sh


# Read in the arguements
WD=`pwd`
QSUB_OPTIONS="-o $WD/info.stdout -e $WD/info.error"

NPROC=1
NODES=0
PPN=0

ehermes

scalapack = True

compiler = 'icc'
linker = 'icc'

extra_compile_args = [
    '-Wall',
    '-xHOST',
    '-no-prec-div',
    '-O3',

ehermes

       .--------------------------.  
      /|                          |  
     / |                          |  
    /  |                          |  
   /   |                          |  
  /    |                          |  
 *     |                          |  
 |     |                          |  
 |     |                          |  
 |     Pt     Pt    Pt     Pt     |  

ehermes

  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  0.9.1.10133
 |___|_|             

User:  ehermes@compute-0-4.local
Date:  Wed Apr 24 16:04:05 2013
Arch:  x86_64

ehermes

#! /usr/bin/env python

import numpy as np
from ase import Atoms
from ase.io.trajectory import PickleTrajectory
from gpaw import GPAW, FermiDirac, Mixer
from gpaw.poisson import PoissonSolver

calc = GPAW(mode='fd',xc='PBE',occupations=FermiDirac(0.1),maxiter=500,kpts=(8,8,8),h=0.05,mixer=Mixer(0.20,45,weight=1000.0),poissonsolver=PoissonSolver(relax='GS',eps=1e-7),parallel={'domain':(2,2,2),'sl_auto':True,'buffer_size':1536})

ehermes

from distutils.unixccompiler import UnixCCompiler
from numpy.distutils.exec_command import find_executable

class IntelCCompiler(UnixCCompiler):
    """ A modified Intel compiler compatible with an gcc built Python."""
    compiler_type = 'intel'
    cc_exe = 'icc'
    cc_args = 'fPIC'

    def __init__ (self, verbose=0, dry_run=0, force=0):

ehermes

# This file provides configuration information about non-Python dependencies for
# numpy.distutils-using packages. Create a file like this called "site.cfg" next
# to your package's setup.py file and fill in the appropriate sections. Not all
# packages will use all sections so you should leave out sections that your
# package does not use.

# To assist automatic installation like easy_install, the user's home directory
# will also be checked for the file ~/.numpy-site.cfg .

# The format of the file is that of the standard library's ConfigParser module.

ehermes

 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on    8 cores,    4 groups
 using from now: INCAR     
 vasp.5.3.3 18Dez12 (build Jun 13 2013 16:34:04) complex                        
  
forrtl: severe (51): inconsistent file organization, unit 12, file /scratch/ehermes/calc/pt/M06-L/WAVECAR
Image              PC                Routine            Line        Source             
vasp               000000000418E56E  Unknown               Unknown  Unknown
vasp               000000000418D006  Unknown               Unknown  Unknown

ehermes

#!/usr/bin/env bash

# Read in the arguments
WD=`pwd`

VASP="/home/ehermes/local/bin/vasp"

NPROC=1
NODES=0
PPN=16