lingyuzeng/gromacs_docker
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add openucx and openmpi

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2024-10-17 13:30:07 +08:00
parent 9e0469c9d3
commit 77bf980868
1 changed files with 1 additions and 1 deletions
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Dockerfile.gromacs_amber
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@@ -182,7 +182,7 @@ cd build
# ../configure --with-cuda=/usr/local/cuda --enable-python-bindings --enable-mpirun-prefix-by-default --prefix=${MPI_HOME} --with-python=/usr/bin/python3 FC=gfortran
# ../configure FC=gfortran PYTHON=/usr/bin/python3 --with-cuda=/usr/local/cuda --with-cuda-libdir=/usr/local/cuda/lib64 --enable-python-bindings --enable-mpirun-prefix-by-default --prefix=${MPI_HOME} --with-ucx=${UCX_HOME}
../configure FC=gfortran PYTHON=/usr/bin/python3 --with-cuda=/usr/local/cuda --with-cuda-libdir=/usr/local/cuda/lib64 --enable-python-bindings \
--enable-mpirun-prefix-by-default --prefix=${MPI_HOME} --with-ucx=${UCX_HOME} --enable-mca-dso=btl-smcuda,rcache-rgpusm,rcache-gpusm,accelerator-cuda --enable-mca-no-build=btl-uct
--enable-mpirun-prefix-by-default --prefix=${MPI_HOME} --with-ucx=${UCX_HOME} --enable-mca-dso=btl-smcuda,rcache-rgpusm,rcache-gpusm,accelerator-cuda --enable-mca-no-build=btl-uct --without-hcoll
make -j$(nproc)
make install
# 验证CUDA支持