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Aplikacija ( |
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Aplikacija (gmx) u paralelnoj MPI izvedbi se mora pozivati s mvapich-wrapper.sh! |
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Višedretvena verzija Gromacsa je prevedena s Intel 2018 i Cuda i CUDA 10.0 i parametrima:
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module load intel/2018 module load cuda/10-0 export CC=icc export CXX=icc export F77=ifort export F90=ifort export FC=ifort export CFLAGS="-O3 -I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw" export LIBS="-O3 /opt/intel/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_lapack95_ilp64.a -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl" # avx2 single precision export DEFOPTS="-DCMAKE_SKIP_RPATH:BOOL=ON -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON -DCMAKE_C_FLAGS_RELEASE= -DCMAKE_CXX_FLAGS_RELEASE= -DCMAKE_INSTALL_PREFIX=/apps/gromacs/2018.4/intel-single-gpu/avx2 -DGMX_FFT_LIBRARY=mkl -DGMX_SIMD=AVX2_256 -DGMX_GPU=on" cmake3 -D GMX_DEFAULT_SUFFIX=OFF -D GMX_MPI=OFF -D GMX_DOUBLE=OFF $DEFOPTS . # install make make install |
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MPI verzija Gromacsa je preveden s Intel 2019 i 2018, MVAPICH 2.2 i CUDA 10.0 i parametrima:
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module load mpi/mvapich2-intel2018-2.2-x86_64-cuda export CC=mpicc export CXX=mpicxx export F77=mpif77 export F90=mpif90 export FC=mpif90 export CFLAGS="-O3 -I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw" export LIBS="-O3 /opt/intel/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_lapack95_ilp64.a -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl" # avx2 single precision export DEFOPTS="-DCMAKE_SKIP_RPATH:BOOL=ON -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON -DCMAKE_C_FLAGS_RELEASE= -DCMAKE_CXX_FLAGS_RELEASE= -DCMAKE_INSTALL_PREFIX=/apps/gromacs/2018.4/mvapich2-intel-2.2-gpu/avx2 -DGMX_FFT_LIBRARY=mkl -DGMX_SIMD=AVX2_256 -DGMX_GPU=on" cmake3 -D GMX_DEFAULT_SUFFIX=OFF -D GMX_MPI=ON -D GMX_DOUBLE=OFF $DEFOPTS . # install make make install |
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