Absoft User Forum

Support => Building and Using Additional Software & Libraries => Topic started by: forumadmin on April 06, 2012, 01:48:49 PM

Title: Building GROMACS on 64-bit Linux
Post by: forumadmin on April 06, 2012, 01:48:49 PM
This post provides instructions for building GROMACS on 64-bit Linux with Absoft Pro Fortran 2012  (v11.5.0) and later.

"GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers."

Further information on GROMACS can be found at http://www.gromacs.org/

1. At the time of this post, the most current version of GROMACS was 4.5.5 and file name was

gromacs-4.5.5.tar.gz. Download the package from http://www.gromacs.org/Downloads

2. Unpack the files:

tar xzf gromacs-4.5.5.tar.gz

3. Build the package:

cd gromacs-4.5.5
export F77=af90
export FFLAGS=-O3
export CFLAGS=-O3
export GROMACS=`pwd`
./configure --with-fft=fftw3 --enable-fortran --disable-threads --disable-shared --prefix=$GROMACS
make

4. Install GROMACS

sudo make install


Additional information on building and installing GROMACS can be found at http://www.gromacs.org/Documentation/Installation_Instructions