Jie Huang (黄杰) HuangJiaLian

This is a installation log to enable GPU version ppafm runs macOS(13.4)

To use the GPU version of [[ppafm]] on macOS, I installed pyopencl and pocl as following, instead of using pip to install.

conda install -c conda-forge pyopencl
conda install -c conda-forge pocl

Installation log

What I want

Generate the images like Yash 😃

Eviroment I use

System: Aalto Triton Linux On login node (CPU)

What I've done

Since I met some problems when I run the workflow, I just used these parameters you provided in PP_Complex_Tip branch. The image I get is diffenrent from you. Images samples

1. K-mesh testing

K: 1 3 5 7 9 for the same ecut_wfc 46 ecut_rho 221

===================================================================================
K 1 ecut_wfc 46 ecut_rho 221
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

	time_signatures = {0: [' 2 / 4', (2, 4)], 1: [' 3 / 4',(3 ,4)], 2: [' 4 / 4',(4, 4)], 3: [' 2 / 2',(2, 2)],
	4: [' 6 / 8',(6, 8)], 5: [' 9 / 8',(9, 8)], 6: ['12/ 8',(12, 8)],
	7: [' * / 4',(-1, 4)], 8: [' * / 2',(-1,2)], 9: [' * / 8',(-1,8)]}

	def key_pressed(event):
	global ON, ts_mode, time_signatures
	if event.char == ' ':
	ON = not ON
	elif event.char == 't':
	tap_estimate()

	#!/bin/sh
	# Ref.: https://www.pythonguis.com/tutorials/packaging-pyqt5-applications-pyinstaller-macos-dmg/

	rm -rf build dist/*

	#################################################
	# Create app file using pyinstaller
	#################################################

	pyinstaller --name 'Huanbu' \

	0000aadb-0000-1000-8000-00805f9b34fb (Handle: 14): Vendor specific
	0000aadc-0000-1000-8000-00805f9b34fb (Handle: 15): Vendor specific ['read', 'notify']
	--------------------------------
	0000aaaa-0000-1000-8000-00805f9b34fb (Handle: 18): Vendor specific
	0000aaab-0000-1000-8000-00805f9b34fb (Handle: 19): Vendor specific ['notify']
	0000aaac-0000-1000-8000-00805f9b34fb (Handle: 22): Vendor specific ['write-without-response']
	--------------------------------
	0000fe95-0000-1000-8000-00805f9b34fb (Handle: 24): Xiaomi Inc.
	00000001-0000-1000-8000-00805f9b34fb (Handle: 25): SDP ['write', 'notify']
	00000002-0000-1000-8000-00805f9b34fb (Handle: 28): Vendor specific ['read']

	(work) 125K > mpirun -np 2 lmp_mpi_mbx -in lammps.in
	--------------------------------------------------------------------------
	By default, for Open MPI 4.0 and later, infiniband ports on a device
	are not used by default. The intent is to use UCX for these devices.
	You can override this policy by setting the btl_openib_allow_ib MCA parameter
	to true.

	Local host: login-0-0
	Local adapter: mlx4_0
	Local port: 1

	(work) 298K > mpirun -np 2 lmp_mpi_mbx -in lammps.in
	--------------------------------------------------------------------------
	By default, for Open MPI 4.0 and later, infiniband ports on a device
	are not used by default. The intent is to use UCX for these devices.
	You can override this policy by setting the btl_openib_allow_ib MCA parameter
	to true.

	Local host: login-0-0
	Local adapter: mlx4_0
	Local port: 1