Gromacs CPU Edition Installation

Installation Preparation

1. cmake2.8.8 or later
   

2. C,c++

3.gromacs Pack

Http://www.gromacs.org/Downloads

Installation steps

2. Tar Xfz gromacs.tar.gz

4. CD Gromacs

6. mkdir Build

7. CMake. /

   -dcmake_install_prefix=/opt/software/gromacs specifying the installation directory
   

   -dgmx_binary_suffix=_5.0.7_s Specifies that the execution file suffix defaults to GMX (serial single precision), Gmx_mpi (parallel single precision), gmx_mpi_d (parallel double precision )
   

   -dgmx_libs_suffix=_5.0.7_s library file suffix
   

   -dgmx_mpi=on using the Mpich compiler build
   

   -dgmx_openmp=on using the Openmpi compiler build
   

   -dgmx_simd=none Specify the level of SIMD support for the node on
   Which Mdrun would run
   

   -dgmx_x11=on
   

   -dgmx_default_suffix=off turn off the default suffix

   -DCMAKE_CXX_COMPILER=ICPC Specifying the C + + compiler

   -DCMAKE_C_COMPILER=ICC specifying the C compiler
   

   -dbuild_shared_libs=on Building a shared library
   

   -dgmx_build_own_fftw=on-dgmx_build_own_fftw_md5=2edab8c06b24feeb3b82bbb3ebf3e7b3-dgmx_build_own_fftw_url=/ Backup/fftw-3.3.4.tar.gz-dgmx_gpu=off-dgmx_double=on Open Double precision default single precision
   

   2>&1 | Tee Cmake.log

9. Make && Makeinstall

gromacs4.6.7 and the previous version of the execution of more than 100 files, between gromacs5.0 to 5.0.7 should be to step into the execution of the command to integrate, all the commands as a soft link to the GMX command appears, after the 5.1 version of the only GMX a command

Gromacs CPU Edition Installation