Difference between revisions of "GULP"
Jump to navigation
Jump to search
| Line 70: | Line 70: | ||
<!--Turn the Table of Contents and Edit paragraph links ON/OFF--> | <!--Turn the Table of Contents and Edit paragraph links ON/OFF--> | ||
__NOTOC____NOEDITSECTION__ | __NOTOC____NOEDITSECTION__ | ||
| + | =Validation= | ||
| + | * Validated 4/5/2018 | ||
Revision as of 17:49, 5 April 2018
Description
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).
Required Modules
Serial
- intel
- {{#lowercase:GULP}}
Parallel
- intel
- openmpi
- {{#lowercase:GULP}}
System Variables
- HPC_{{#uppercase:GULP}}_DIR
- HPC_{{#uppercase:GULP}}_BIN
Citation
If you publish research that uses GULP you have to cite it as follows:
- GULP - a computer program for the symmetry adapted simulation of solids, J.D. Gale, JCS Faraday Trans., 93, 629 (1997)
- Empirical potential derivation for ionic materials, J.D. Gale, Phil. Mag. B, 73, 3, (1996)
- The General Utility Lattice Program, J.D. Gale and A.L. Rohl, Mol. Simul., 29, 291-341 (2003)
- GULP: Capabilities and prospects, J.D. Gale, Z. Krist., 220, 552-554 (2005)
Validation
- Validated 4/5/2018