Installation log to make GPU version runs on macOS

log.md

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

pip install pyopencl

~/Github/ppafm/examples/PTCDA_Hartree main* ❯ ./run_gpu.py                                                      22:13:12
 PACKAGE_PATH =  /Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm
 CPP_PATH     =  /Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/cpp
Initializing an OpenCL environment on Apple
UNSUPPORTED (log once): buildComputeProgram: cl2Metal failed
Traceback (most recent call last):
  File "/Users/huangj4/Github/ppafm/examples/PTCDA_Hartree/./run_gpu.py", line 15, in <module>
    afmulator = AFMulator(
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/AFMulator.py", line 102, in __init__
    oclu.init_env()
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/oclUtils.py", line 75, in init_env
    FFcl.init(env)
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/field.py", line 34, in init
    cl_program = env.loadProgram(env.CL_PATH / 'FF.cl')
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/oclUtils.py", line 30, in loadProgram
    program = cl.Program(self.ctx, f.read()).build(options=['-I', cl_path])
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/pyopencl/__init__.py", line 534, in build
    self._prg, was_cached = self._build_and_catch_errors(
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/pyopencl/__init__.py", line 582, in _build_and_catch_errors
    raise err
pyopencl._cl.RuntimeError: clBuildProgram failed: BUILD_PROGRAM_FAILURE - clBuildProgram failed: BUILD_PROGRAM_FAILURE - clBuildProgram failed: BUILD_PROGRAM_FAILURE

Build on <pyopencl.Device 'Apple M2 Pro' on 'Apple' at 0x1027f00>:

program_source:15:10: fatal error: 'splines.cl' file not found
#include "splines.cl"
         ^~~~~~~~~~~~

(options: -I "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/cl" -I /Users/huangj4/anaconda3/lib/python3.10/site-packages/pyopencl/cl)
(source saved as /var/folders/r7/78fts_m10097pxwwrsd4yt2m0000gp/T/tmpnywgt4uj.cl)

I uninstall it by pip uninstall pyopencl and then use conda to install.

conda install -c conda-forge pyopencl

Then another error comes:

 PACKAGE_PATH =  /Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm
 CPP_PATH     =  /Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/cpp
Traceback (most recent call last):
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/oclUtils.py", line 68, in get_platforms
    platforms = cl.get_platforms()
pyopencl._cl.LogicError: clGetPlatformIDs failed: PLATFORM_NOT_FOUND_KHR

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/Users/huangj4/Github/ppafm/examples/PTCDA_Hartree/./run_gpu.py", line 15, in <module>
    afmulator = AFMulator(
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/AFMulator.py", line 102, in __init__
    oclu.init_env()
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/oclUtils.py", line 74, in init_env
    env = OCLEnvironment(i_platform)
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/oclUtils.py", line 14, in __init__
    platforms = get_platforms()
  File "/Users/huangj4/anaconda3/lib/python3.10/site-packages/ppafm/ocl/oclUtils.py", line 70, in get_platforms
    raise RuntimeError('Could not find any OpenCL platforms. Check that the OpenCL ICD for your device is installed.')
RuntimeError: Could not find any OpenCL platforms. Check that the OpenCL ICD for your device is installed.

Followed by https://documen.tician.de/pyopencl/misc.html#installation , I tried to install pocl

conda install -c conda-forge pocl

It worked.

pocl actually uses the CPU as the compute device, so it's not ideal. In the first error, the problem seems to be that the compiler is not finding one of the files in the source folder, so the include path is somehow not being passed to the compiler properly, but there does seem to be an OpenCL compiler available, so it should run without pocl.

I thought I made it 😅

Anyhow, I just put some test info on my laptop here.

Macbook Pro M2, macOS 13.4.
Data downloading time is not included here.

ppafm/examples/Graphene
run.sh 48s
run_gpu.py 53s

ppafm/examples/PTCDA_Hartree
run.sh 2m44s
run_gpu.py 16s
run_gpu_easy.py 18s

ppafm/examples/pyridineDensOverlap
run.sh 2m16s
run_gpu.py 16s

In the last two examples, the image numbers are not the same for run.sh and run_gup.py. So it's also not comparable.