首先,你要确认你安装fftw和mpich的路径,然后找到lammps/src/MAKE/Makefile.g++,对它进行编辑修改我的mpi路径是/opt/mpich2,MPI_INC=-DMPICH_SKIP_MPICXX-I/opt/mpich2/includeMPI_PATH=-L/opt/mpich2/libfftw路径是/opt/fftw215,FFT_INC=-DFFT_FFTW-I/
安装的centos、virtualbox、fftw、gromacs版本如下: CentOS-7-x86_64-DVD-2003.iso VirtualBox-6.1.12-139181-Win Oracle_VM_VirtualBox_Extension_Pack-6.1.12.vbox-extpack fftw 3.3.8.tar.gz gromacs-5.0.7.tar.gz 安装用到的软件及实用的视频教程如下: 链接:链接 提取码:a220 发布于 2020-08-10 19:...
cc -I$HOME/usr/include program.c -L$HOME/usr/lib -lfftw3 -o programThe official tutorial on the usage of FFTW3 (which is different from FFTW 2) is located here. MPI version To install the experimental MPI version of FFTW3, make sure you downloaded fftw-3.3alpha1 (and not fftw-3.2...