Gromacs5.1安装教程-亲测无错全过程

KeyLabofNewEnergyPhysics&MaterialsScienceinUniversities,ShandongChinaUniversityofPetroleumQingdao,China1．下载安装fftwwget可自行下载tar-xvf~test/fftw-3.3.4.tar.gzcdfftw-3.3.4./configure--prefix=/opt/fftw-3.3.4--enable-float--enable-sharedmakemakeinstall2．下载安装cmakewget可自行下载tarxvfcmake-2.8.12.2.tar.gzcdcmake-2.8.12.2./configure--prefix=/opt/cmake-2.8.12.2gmakegmakeinstall安装完成后设置环境变量(/etc/profile)，exportPATH=/opt/cmake-2.8.12.2/bin/:$PATH3.下载安装Gromacs（官网）tarxvfgromacs-5.1.tar.gzcdgromacs-5.1mkdirbuildcdbuild欢迎交流[e-mail]cs&MaterialsScienceinUniversities,ShandongChinaUniversityofPetroleumQingdao,Chinacmake..-DCMAKE_INSTALL_PREFIX=/opt/gromacs-5.1-DGMX_FFT_LIBRARY=fftw3-DFFTWF_LIBRARY=/opt/fftw-3.3.4/lib/libfftw3f.so-DFFTWF_INCLUDE_DIR=/opt/fftw-3.3.4/include/-DCMAKE_C_COMPILER=/opt/gcc-4.8.2/bin/gcc-DCMAKE_CXX_COMPILER=/opt/gcc-4.8.2/bin/g++-DGMX_MPI=on%%注意gcc和g++的路径，可以使用which进行查看路径make–j%%利用所有核并行编译%%注意MPI并行库，我刚开始使用HPMPI没有成功，后来安装OpenMPI编译OKmakeinstall安装完成后设置环境变量(/etc/profile)可直接改.bashrcexportPATH=/opt/gromacs-5.1/bin:$PATHexportLD_LIBRARY_PATH=/opt/gromacs-5.1/lib64:$LD_LIBRARY_PATH5，测试，验证安装成功wget–frf_verlet.mdpgmx_mpimdrun%%并行指令：mpirun–npXgmx_mpimdrun如果能够正常计算并结束，说明gromacs已经安装成功。参考自欢迎交流[e-mail]