Fork me on GitHub

Warning

Iceberg was decommissioned on 30th November 2020. Users of Iceberg need to switch to using ShARC and/or Bessemer instead.

GROMACS

GROMACS

Latest version

5.1

Dependancies

mpi/intel/openmpi/1.10.0

URL

http://www.gromacs.org/

Interactive Usage

After connecting to iceberg (see Establishing a SSH connection), start an interactive session with the qsh or qrsh command. To make GROMACS available in this session, run one of the following command:

source /usr/local/packages6/apps/intel/15/gromacs/5.1/bin/GMXRC

Installation notes

Version 5.1

Compilation Choices:

  • Use latest intel compilers

  • -DGMX_MPI=on

  • -DCMAKE_PREFIX_PATH=/usr/local/packages6/apps/intel/15/gromcas

  • -DGMX_FFT_LIBRARY="fftw3"

  • -DGMX_BUILD_OWN_FFTW=ON

The script used to build gromacs can be found here.