配置GROMACS-2022.5

服务器：22224

172.21.85.24

/home/lywu/software/gmx/vsremd-2022.5/gromacs-2022.5/build

需要指定高版本gcc和g++的路径，写进环境变量也不太行

cmake .. -DCMAKE_INSTALL_PREFIX=/home/lywu/software/gmx/vsremd-2022.5/gromacs-2022.5/install -DGMX_MPI=ON -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -D CMAKE_C_COMPILER=~/software/gcc/gcc1220/bin/gcc  -D CMAKE_CXX_COMPILER=~/software/gcc/gcc1220/bin/g++

加参数重新编译

替换文件

gromacs-2022.5/src/gromacs/mdrun/replicaexchange.cpp

replicaexchange.cpp

cd gromacs-2022.5
mkdir build
cd build


cmake .. -DCMAKE_INSTALL_PREFIX=/home/lywu/software/gmx/vsremd-2022.5/gromacs-2022.5/install-AVX2_256 -DGMX_MPI=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_SIMD=AVX2_256 -DREGRESSIONTEST_DOWNLOAD=ON -D CMAKE_C_COMPILER=~/software/gcc/gcc1220/bin/gcc  -D CMAKE_CXX_COMPILER=~/software/gcc/gcc1220/bin/g++


make -j 50
make install

天津超算

指令集如果不指定，默认走最优方案

#!/bin/bash


module purge
module add GCC/9.3.0 MPI/mvapich2-2.2/gcc9.3.0
module add cmake/3.20.3-gcc4.8


cmake .. -DCMAKE_INSTALL_PREFIX=/THL6/home/smdc/software/gromacs2022.5vsremd-5 \
  -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \
  -DGMX_DOUBLE=off \
  -DGMX_FFT_LIBRARY=fftpack \
  -DGMX_MPI=on \
  -DGMX_GPU=off \
  -DGMX_SIMD=AVX2_256 \
  2>&1 | tee cm.log
make -j install

module purge
module add GCC/9.3.0 MPI/mvapich2-2.2/gcc9.3.0
module add cmake/3.20.3-gcc4.8
cmake .. -DCMAKE_INSTALL_PREFIX=/THL6/home/smdc/lywu/software/gromacs-2022.5/install -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_DOUBLE=off -DGMX_FFT_LIBRARY=fftpack -DGMX_MPI=on -DGMX_GPU=off  2>&1 | tee cm.log
make -j 20
make install

c++ - Target requires the language dialect "CXX17" (with compiler extensions), but CMake does not know the compile flags to use to enable it - Stack Overflow

报错

怀疑是CMAKE determine 'g++' path, by using 'cc' path (as a hint)

()

sudo ln -s ~/sofare/gcc/gcc1220/bin/gcc ~/software/gcc/gcc1220/bin/cc