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openmm / openmm-torch

OpenMM plugin to define forces with neural networks
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Conditionally set C++17 for latest pytorch versions #126

Closed RaulPPelaez closed 6 months ago

RaulPPelaez commented 1 year ago

Building for the latest Conda forge pytorch version (2.1.0) fails because C++17 is required. This PR sets C++17 in CMake for versions equal or larger than this. Fixes this conda-forge build: https://github.com/conda-forge/openmm-torch-feedstock/pull/46

peastman commented 1 year ago

Looks good.

jakirkham commented 12 months ago

It looks like we are running out of space on the GHA worker

Could borrow this GHA logic to free up some space from the GHA images

RaulPPelaez commented 11 months ago

Looks like the trick to save space works!

RaulPPelaez commented 6 months ago

I cannot convince CMake to find CUDA 12, nor in the worker or locally. I have to trick caffe2 by setting its internal variables. I tried setting CUDA_HOME and all its friends to no avail.

 -- Caffe2: Protobuf version 25.1.0
-- Could NOT find CUDA (missing: CUDA_INCLUDE_DIRS) (found version "12.0")
CMake Warning at /home/runner/miniconda3/envs/build/share/cmake/Caffe2/public/cuda.cmake:31 (message):
  Caffe2: CUDA cannot be found.  Depending on whether you are building Caffe2
  or a Caffe2 dependent library, the next warning / error will give you more
  info.
Call Stack (most recent call first):
  /home/runner/miniconda3/envs/build/share/cmake/Caffe2/Caffe2Config.cmake:87 (include)
  /home/runner/miniconda3/envs/build/lib/python3.11/site-packages/torch/share/cmake/Torch/TorchConfig.cmake:68 (find_package)
  CMakeLists.txt:15 (FIND_PACKAGE)

CMake Error at /home/runner/miniconda3/envs/build/share/cmake/Caffe2/Caffe2Config.cmake:91 (message):
  Your installed Caffe2 version uses CUDA but I cannot find the CUDA
  libraries.  Please set the proper CUDA prefixes and / or install CUDA.
Call Stack (most recent call first):
  /home/runner/miniconda3/envs/build/lib/python3.11/site-packages/torch/share/cmake/Torch/TorchConfig.cmake:68 (find_package)
  CMakeLists.txt:15 (FIND_PACKAGE)

-- Configuring incomplete, errors occurred!
Error: Process completed with exit code 1.

OSX is failing with some linker issues in OpenCL:

 3/5 Test #3: TestOpenCLTorchForceSingle .......Subprocess aborted***Exception:   2.22 sec
pocl warning: encountered incomplete implementation in /Users/runner/miniforge3/conda-bld/pocl-core_1707453645620/work/lib/CL/clGetDeviceInfo.c:98
WARNING: Using an unsupported OpenCL implementation.  Results may be incorrect.
ld: dynamic main executables must link with libSystem.dylib for architecture x86_64
error: linker command failed with exit code 1 (use -v to see invocation)
Final linking of kernel determineNativeAccuracy failed.

    Start 4: TestOpenCLTorchForceMixed
4/5 Test #4: TestOpenCLTorchForceMixed ........Subprocess aborted***Exception:   1.68 sec
pocl warning: encountered incomplete implementation in /Users/runner/miniforge3/conda-bld/pocl-core_1707453645620/work/lib/CL/clGetDeviceInfo.c:98
WARNING: Using an unsupported OpenCL implementation.  Results may be incorrect.
ld: dynamic main executables must link with libSystem.dylib for architecture x86_64
error: linker command failed with exit code 1 (use -v to see invocation)
Final linking of kernel determineNativeAccuracy failed.

    Start 5: TestOpenCLTorchForceDouble
5/5 Test #5: TestOpenCLTorchForceDouble .......Subprocess aborted***Exception:   4.68 sec
pocl warning: encountered incomplete implementation in /Users/runner/miniforge3/conda-bld/pocl-core_1707453645620/work/lib/CL/clGetDeviceInfo.c:98
WARNING: Using an unsupported OpenCL implementation.  Results may be incorrect.
ld: dynamic main executables must link with libSystem.dylib for architecture x86_64
error: linker command failed with exit code 1 (use -v to see invocation)
Final linking of kernel clearThreeBuffers failed.