-Wl,-rpath,/home/computer9/soft_openapi/cp2k-2024.3/tools/toolchain/install/libxc-6.2.2/lib \ -L/home/computer9/soft_openapi/cp2k-2024.3/tools/toolchain/install/libgrpp-main-20231225/lib \ -Wl,-rpath,/home/computer9/soft_openapi/cp2k-2024.3/tools/toolchain/install/libgrpp-main-20231225/lib...
source .../cp2k-2023.1/tools/toolchain/install/setup cd .../cp2k-2023.1 make -j 32 ARCH=local VERSION="psmp "libcp2k 如果是单独完整编译CP2K,最后的make指令没有libcp2k,但这是GROMACS必需的,需要手动补上以生成相关库,不然GROMACS的make最后一步会提示找不到lcp2k。具体QM/MM编译细节在GROMACS手册...
source /public5/home/sch7642/soft/cp2k-gromacs2022/cp2k-2022.1/tools/toolchain/install/setup export PATH=/public5/home/sch7642/soft/cp2k-gromacs2022/gromacs-2022.5/install/bin:$PATH export PATH=/public5/home/sch7642/soft/cp2k-gromacs2022/cp2k-2022.1/exe/local:$PATH gmx_mpi mdrun -deffnmem...
OpenMPI 可选用 CP2K 默认构建的,也可自行编译。我这里考虑到其他软件(ORCA)对 OpenMPI 4.1.1 版本有明确需求,故采用自行编译的 OpenMPI。 sudo dnf install gcc gcc-gfortran wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.1.tar.bz2 tar -xf openmpi-4.1.1.tar.bz2 ./configure...
cp -r /Users/formidable/src/cp2k-8.1/tools/toolchain/install/arch/* /Users/formidable/src/cp...
INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_CP2K=ON -DCP2K_DIR=home/wangyiwen/program/cp2...
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking. - gromacs/CMakeLists.txt at main · wahello/gromacs
CP2K Devito Engys deployments EPILYSIS GROMACS Indica Labs HALO AI LAMMPS Luxion KeyShot M-Star NAMD OpenFOAM OpenRadioss PSCAD Quantum ESPRESSO Remcom XFdtd Samadii deployments Sandi HiFUN Siemens deployments tNavigator Turbostream Visiopharm WRF Industry guidance VM security baselines SQL Server on Azur...
CP2K Devito Engys deployments EPILYSIS GROMACS Indica Labs HALO AI LAMMPS Luxion KeyShot M-Star NAMD OpenFOAM OpenRadioss PSCAD Quantum ESPRESSO Remcom XFdtd Samadii deployments Sandi HiFUN Siemens deployments tNavigator Turbostream Visiopharm WRF Industry guidance VM security baselines SQL Server on Azur...
首先:/path/cp2k-2023.1/tools/toolchain/scripts/stage3文件夹中的install_fftw.sh即为安装fftw的脚本。需要先将其中的FFTW_FLAGS=“...--disable-shared..”修改为--enable-shared(不然不会生成libfftw3.so),同时增加--enable-float(不然不会生成libfftw3f.so---GROMACS需要的)。同时还要增加--enable-sse2和...