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tar xfz gromacs-2020.2.tar.gz
cd gromacs-2020.2
module load intel/2019.5.281
module load mkl/2019.5.281
module load gcc/8.4.0
module load cmake/3.13.4
module load hpcx/2.6.0
mkdir build
mkdir install
cd build
cmake .. -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=-mkl \
-DMKL_INCLUDE_DIR=$MKLROOT/include \
-DGMX_SIMD=AVX2_256 \
-DGMX_MPI=ON \
-DGMX_BUILD_MDRUN_ONLY=on \
-DBUILD_SHARED_LIBS=on \
-DGMX_HWLOC=off \
-DCMAKE_INSTALL_PREFIX=../install \
-DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
make -j 16 install |
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Note: if you get hwloc error, comment out the following lines from the following file: /src/gromacs/hardware/hardwaretopology.cpp.
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Check the install directory for the file mdrun_mpi
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tar xfz gromacs-2020.2.tar.gz
cd gromacs-2020.2
module load intel/2019.5.281
module load mkl/2019.5.281
module load gcc/8.4.0
module load cmake/3.13.4
module load hpcx/2.6.0
module load cuda/10.1
mkdir build
mkdir install
cd build
cmake .. -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=-mkl \
-DMKL_INCLUDE_DIR=$MKLROOT/include \
-DGMX_SIMD=AVX2_256 \
-DGMX_MPI=ON \
-DGMX_GPU=ON \
-DGMX_BUILD_MDRUN_ONLY=on \
-DBUILD_SHARED_LIBS=on \
-DGMX_HWLOC=off \
-DCMAKE_INSTALL_PREFIX=../install \
-DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
make -j 16 install |
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