GULP-3.4

GULP v3.4 has been installed following the procedure outlined on the Web site http://projects.ivec.org/gulp . It uses the default environment.

Users are required to register on the Web site before using GULP. Publications should cite one of the following references:

1. J.D. Gale "GULP - a computer program for the symmetry adapted simulation of solids" JCS Faraday Trans. 93 (1997) 629
2. J.D. Gale "Empirical potential derivation for ionic materials" Phil. Mag. B, 73 (1996) 3
3. J.D. Gale and A.L. Rohl "The General Utility Lattice Program" Mol. Simul. 29 (2003) 291

An environment module is available for GULP users.

-bash-3.2$ module load gulp/4.3
-bash-3.2$ module list
Currently Loaded Modulefiles:
  1) gulp/4.3         2) intel/mkl/10.2        3) openmpi/1.4.3/intel

GULP can be run in parallel using a script as follows.

#BSUB -J GULP
#BSUB -o stdout.txt
#BSUB -e stderr.txt
#BSUB -R "span[ptile=12]"
#BSUB -n 8

cd $LS_SUBCWD

# Load modules
source /etc/profile.d/modules.sh
module load gulp/3.4

export mymca="-x LD_LIBRARY_PATH"
export myexe="gulp"
export myargs="example20"

# execute GULP
mpirun $mymca -np 8 $myexe $myargs