GULP
GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many.
Installed version
- Cluster: Lumière
- 4.3
- Sequential and Parallel MPI version
$ module load gulp
Some funtions are not available in parallel version:
ERROR : second derivatives unavailable in parallel
SGE script example
Sequentail version
- gulp_seq.sge
#!/bin/bash -l #$ -V #$ -N test_sge #$ -cwd #$ -o $JOB_NAME.$JOB_ID.out module load gulp gulp <example.in
MPI version
- gulp_mpi.sge
#!/bin/bash -l #$ -V #$ -N test_sge #$ -cwd #$ -o $JOB_NAME.$JOB_ID.out #$ -q mpi.q #$ -pe impi_tight 16 module load gulp mpirun -np $NSLOTS gulp.mpi <example.in
