# 新加坡gromacs軟體版本與路徑
###### tags: `Gromacs`
## cmake
cmake-3.20

export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/cmake/cmake320/bin:$PATH

## gcc
gcc-7.3.0

export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/bin:$PATH
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib64:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib64:$LD_LIBRARY_PATH

## intelcc icc
icc (ICC) 16.0.1 20151021

module load intelcc
icc --version

## hpcx
hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat6.10-x86_64

cd /home/users/industry/ai-hpc/apacsc19/scratch/gromacs/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat6.10-x86_64/modulefiles
module use $PWD
module load hpcx-ompi

## openmpi
openmpi-4.0.1

export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/openmpi/openmpi401/bin:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/openmpi/openmpi401/lib:$LD_LIBRARY_PATH

In hpcx (with ucx, hcoll)

export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat6.10-x86_64/sources/openmpi/bin:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat6.10-x86_64/sources/openmpi/lib:$LD_LIBRARY_PATH

## MKL
intel lib l_BaseKit_p_2021.3.0.3219_offline

cd /home/users/industry/ai-hpc/apacsc19/scratch/gromacs/mkl/oneapi/mkl/2021.3.0/env
source vars.sh

cmake -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=$MKLROOT/lib/intel64/libmkl_rt.so -DMKL_INCLUDE_DIR=$MKLROOT/include -DGMX_SIMD=AVX2_256 -DGMX_MPI=ON -DGMX_OPENMP=ON -DGMX_BUILD_MDRUN_ONLY=ON -DBUILD_SHARED_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_GPU=OFF -DGMX_HWLOC=OFF -DCMAKE_INSTALL_PREFIX=/home/nckuhpclab08/gromacs_mkl -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Release -DCMAKE_COLOR_MAKEFILE=ON -DCMAKE_VERBOSE_MAKEFILE=TRUE ..


cmake -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=$MKLROOT/lib/intel64/libmkl_rt.so -DMKL_INCLUDE_DIR=$MKLROOT/include -DGMX_SIMD=AVX_256 -DGMX_MPI=ON -DGMX_OPENMP=ON -DGMX_BUILD_MDRUN_ONLY=ON -DBUILD_SHARED_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_GPU=OFF -DGMX_HWLOC=OFF -DCMAKE_INSTALL_PREFIX=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gromacswithopenmpi/install -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Release -DCMAKE_COLOR_MAKEFILE=ON -DCMAKE_VERBOSE_MAKEFILE=TRUE ..