Good day dear Amber Community!
Unfortunately I have been running into more issues during the installation of Amber24 - this time regarding CUDA (and CUDA+MPI)
I already have the base version of Amber24 and MPI functionality installed, now I wanted to install CUDA functionality with this as my run_cmake script:
export CC=/usr/bin/gcc-10
export CXX=/usr/bin/g++-10
export FC=/usr/bin/gfortran
# Run CMake with the specified options
cmake $AMBER_PREFIX/amber24_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
-DCOMPILER=MANUAL \
-DMPI=FALSE \
-DCUDA=TRUE \
-DINSTALL_TESTS=TRUE \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/lib/nvidia-cuda-toolkit \
-DDOWNLOAD_MINICONDA=TRUE \
2>&1 | tee cmake.log
Ignoring the hundreds of warnings during the installation process, it was cut short at 92% with the following error:
[ 92%] Building NVCC (Device) object src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP.dir/pmemd_cuda_SPFP_generated_kNLRadixSort.cu.o
In file included from /usr/include/thrust/system/cuda/detail/execution_policy.h:35,
from /usr/include/thrust/iterator/detail/device_system_tag.h:23,
from /usr/include/thrust/iterator/detail/iterator_facade_category.h:22,
from /usr/include/thrust/iterator/iterator_facade.h:37,
from /home/conda/sw/amber24/amber24_src/src/pmemd/src/./cub/device/../iterator/arg_index_input_iterator.cuh:48,
from /home/conda/sw/amber24/amber24_src/src/pmemd/src/./cub/device/device_reduce.cuh:41,
from /home/conda/sw/amber24/amber24_src/src/pmemd/src/./cub/cub.cuh:53,
from /home/conda/sw/amber24/amber24_src/src/pmemd/src/cuda/kNLRadixSort.cu:20:
/usr/include/thrust/system/cuda/config.h:79:2: error: #error The version of CUB in your include path is not compatible with this release of Thrust. CUB is now included in the CUDA Toolkit, so you no longer need to use your own checkout of CUB. Define THRUST_IGNORE_CUB_VERSION_CHECK to ignore this.
79 | #error The version of CUB in your include path is not compatible with this release of Thrust. CUB is now included in the CUDA Toolkit, so you no longer need to use your own checkout of CUB. Define THRUST_IGNORE_CUB_VERSION_CHECK to ignore this.
| ^~~~~
CMake Error at pmemd_cuda_SPFP_generated_kNLRadixSort.cu.o.RELEASE.cmake:218 (message):
Error generating
/home/conda/sw/amber24/amber24_src/build/src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP.dir//./pmemd_cuda_SPFP_generated_kNLRadixSort.cu.o
make[2]: *** [src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP.dir/build.make:112: src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP.dir/pmemd_cuda_SPFP_generated_kNLRadixSort.cu.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:8023: src/pmemd/src/cuda/CMakeFiles/pmemd_cuda_SPFP.dir/all] Error 2
make: *** [Makefile:156: all] Error 2
Should I try adding add_definitions(-DTHRUST_IGNORE_CUB_VERSION_CHECK) to my CMakeLists.txt and including that command with -DTHRUST_IGNORE_CUB_VERSION_CHECK=ON or what's the best course of action to get this running?
If any more information is needed I will gladly provide it
Best
Florian
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Received on Thu Aug 08 2024 - 08:30:02 PDT
