[AMBER] AMBER CUDA version support

From: Martin Cuma via AMBER <amber.ambermd.org>
Date: Wed, 16 Oct 2024 17:45:53 +0000

I am continuing to work on building Amber on our Rocky Linux 8 cluster, I disabled Perl which got me over the perlmol error I got earlier.

Now I am getting the following error, when using CUDA 12.4.
[ 39%] Building NVCC (Device) object src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP_mpi.dir/pmemd_cuda_SPFP_mpi_generated_kNLRadixSort.cu.o
/uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src/src/pmemd/src/./cub/device/dispatch/../../agent/../iterator/tex_ref_input_iterator.cuh(88): error: texture is not a template
          typedef texture<TextureWord> TexRef;
                  ^

/uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src/src/pmemd/src/./cub/device/dispatch/../../agent/../iterator/tex_ref_input_iterator.cuh(100): error: identifier "cudaBindTexture" is undefined
                  return (cub::Debug((cudaError_t) (cudaBindTexture(&offset, ref, d_in)), "/uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src/src/pmemd/src/./cub/device/dispatch/../../agent/../iterator/tex_ref_input_iterator.cuh", 100));
                                                    ^

/uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src/src/pmemd/src/./cub/device/dispatch/../../agent/../iterator/tex_ref_input_iterator.cuh(109): error: identifier "cudaUnbindTexture" is undefined
              return cub::Debug((cudaError_t) (cudaUnbindTexture(ref)), "/uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src/src/pmemd/src/./cub/device/dispatch/../../agent/../iterator/tex_ref_input_iterator.cuh", 109);
                                               ^

3 errors detected in the compilation of "/uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src/src/pmemd/src/cuda/kNLRadixSort.cu".
CMake Error at pmemd_cuda_SPFP_mpi_generated_kNLRadixSort.cu.o.RELEASE.cmake:278 (message):
  Error generating file
  /uufs/chpc.utah.edu/sys/srcdir/r8/amber/24/amber24_src_updated/build1/src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP_mpi.dir//./pmemd_cuda_SPFP_mpi_generated_kNLRadixSort.cu.o

Based on https://forums.developer.nvidia.com/t/cuda-12-0-still-support-for-texture-reference-support-for-pascal-architecture-warp-synchronous-programming/237284/3, it appears that cudaBindTexture has been removed in CUDA 12.0, but, it does appear that AMBER is supporting CUDA >12.0 so I am wondering what may be going on with my build, perhaps it's picking up a wrong preprocessor path? Though the CMakeCache.txt has the right CUDA env. vars in it, e.g. CUDA_VERSION:STRING=12.4

AMBER does build with CUDA 11.8, so, I can stick with that but it'd be nice to have it working with the newer GPUs. These are the modules I have loaded:
  1) chpc/1.0 (S) 3) openmpi/5.0.3 5) intel-oneapi-mkl/2024.0.0
  2) gcc/11.2.0 4) cmake/3.26.0 6) cuda/12.4.0

Thanks,
Martin

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Received on Wed Oct 16 2024 - 11:00:05 PDT
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