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大佬们好,我参考了Gromacs与cp2k联动使用plumed做QM/MM增强采样 - 分子模拟 (Molecular Modeling) - 计算化学公社 (keinsci.com)以及CP2K第一性原理程序在CentOS中的简易安装方法 - 第一性原理 (First Principle) - 计算化学公社 (keinsci.com),成功编译并运行了,但是没用inp文件,以下是编译过程,请大佬指导:
cp2k:./install_cp2k_toolchain.sh --with-libxsmm=install --with-elpa=install --with-libxc=install --with-libint=install --with-gsl=no --with-libvdwxc=no --with-spglib=no --with-hdf5=no --with-spfft=no --with-cosma=no --with-libvori=no --with-sirius=no --with-scalapack=install --with-openblas=system --with-fftw=system --with-openmpi=system --with-plumed=install --enable-cuda=no
make -j 24 ARCH=local VERSION="ssmp sdbg psmp pdbg" libcp2k #将CP2K编译
gromacs_2024.2:cmake .. -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_CP2K=ON -DCP2K_DIR=/mnt/e/software/cp2k/cp2k-2024.1/lib/local/psmp -DGMX_FFT_LIBRARY=fftw3 -DGMX_LAPACK_USER="/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/scalapack-2.2.1/lib/libscalapack.a;/usr/lib/x86_64-linux-gnu/liblapack.so" -DGMX_BLAS_USER="/usr/lib/x86_64-linux-gnu/libopenblas.so" -DGMX_MPI=ON -DCP2K_LINKER_FLAGS="-Wl,--enable-new-dtags -pthread -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/elpa-2023.05.001/cpu/lib' -L'/usr/lib/x86_64-linux-gnu/' -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/libxc-6.2.2/lib' -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/libgrpp-main-20231215/lib' -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/plumed-2.9.0/lib' -L'/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/scalapack-2.2.1/lib' -lelpa_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lstdc++ -llibgrpp -lplumed" -DCMAKE_INSTALL_PREFIX=/mnt/e/software/gromacs/gromacs-2024.2/
make -j 24
make install
echo 'export LD_LIBRARY_PATH=/mnt/e/software/cp2k/cp2k-2024.1/tools/toolchain/install/plumed-2.9.0/lib:$LD_LIBRARY_PATH' >> ~/.bashrc
echo 'export PATH=/mnt/e/software/gromacs/gromacs-2024.2/bin:$PATH' >> ~/.bashrc
source ~/.bashrc
#测试安装结果
gmx_mpi_d
:-) GROMACS - gmx_mpi_d, 2024.2 (double precision) (-:
Executable: /mnt/e/software/gromacs/gromacs-2024.2/bin/gmx_mpi_d
Data prefix: /mnt/e/software/gromacs/gromacs-2024.2
Working dir: /home/cpp
Command line:
gmx_mpi_d
SYNOPSIS
gmx [-[no]h] [-[no]quiet] [-[no]version] [-[no]copyright] [-nice <int>]
[-[no]backup]
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