My Gromacs Tutorial Compile and Install Gromacs for Linux AMD (or Intel) machine (Gromacs is GPL freeware
and its source code can be downloaded from www.gromacs.org) Install FFTW Library to perform Fourier transforms (*.rpm packages can be downloaded from www.gromacs.org) : 1> rpm -Uvh fftw-2.1.3-2.i386.rpm 2> rpm -Uvh fftw-devel-2.1.3-2.i386.rpm Set enviroment variables CPPFLAGS and LDFLAGS for FFTW library in .bash_profile: 3> export CPPFLAGS=-I/usr/local/include 4> export LDFLAGS=-L/usr/local/lib Configure Gromacs for your system (software will be installed into the directory /chem_soft/gromacs) with double precision (it is necessary for scientific calculations): 5> ./configure --prefix=/chem_soft/gromacs --disable-float --program-suffix="" or configure Gromacs for your system with shared libraries (it decreases software volume from 100 MB to 15 MB, but it cannot run under other machines): 5> ./configure --prefix=/chem-soft/gromacs --disable-float --program-suffix="" --enableshared Compile (A Make package should be installed under your Linux system) : 6> make >& make.log Install all the binaries, libraries and shared data files : 7> make install Restore the distribution state for a new compilation : 8> make distclean Compile and Install Gromacs for Linux AMD (or Intel) MPI machine (Gromacs is GPL freeware and its source code can be downloaded from www.gromacs.org) Install LAM MPI package to run Gromacs under parallel Linux system (*.rpm package can be downloaded from www.gromacs.org): 1> rpm -Uvh lam-6.5.2-usysv.1.i386.rpm Install FFTW Library to perform Fourier transforms (*.rpm packages can be downloaded from www.gromacs.org): 2> rpm -Uvh fftw-2.1.3-2.i386.rpm 3> rpm -Uvh fftw-devel-2.1.3-2.i386.rpm Install MPI-enabled FFTW Libraries (*.rpm packages can be downloaded from www.gromacs.org): 4> rpm -Uvh fftw-lammpi-2.1.3-2.i386.rpm 5> rpm -Uvh fftw-lammpi-devel-2.1.3-2.i386.rpm Set enviroment variables CPPFLAGS and LDFLAGS for FFTW library in .bash_profile: 6> export CPPFLAGS=-I/usr/local/include 7> export LDFLAGS=-L/usr/local/lib Configure Gromacs for your MPI system with double precision (it is necessary for scientific calculations): 8> ./configure --prefix=/chem-soft/gromacs --enable-mpi --disable-float --program-suffix=""
or configure Gromacs for your MPI system with shared libraries (it decreases software volume from 100 MB to 15 MB, but it cannot run under other machines): 8> ./configure --prefix=/chem-soft/gromacs --enable-mpi --disable-float --program-suffix="" --enable-shared Compile (A Make package should be installed under your Linux system) : 9> make >& make.log Install all the binaries, libraries and shared data files : 10> make install Restore the distribution state for a new compilation : 11> make distclean
