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(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="" --enable-shared 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 |
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(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 |