Difference between revisions of "GULP"
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| − | [[Category:Software]] | + | [[Category:Software]][[Category:Material Science]] |
{|<!--CONFIGURATION: REQUIRED--> | {|<!--CONFIGURATION: REQUIRED--> | ||
|{{#vardefine:app|GULP}} | |{{#vardefine:app|GULP}} | ||
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|{{#vardefine:testing|}} <!--PROFILING--> | |{{#vardefine:testing|}} <!--PROFILING--> | ||
|{{#vardefine:faq|}} <!--FAQ--> | |{{#vardefine:faq|}} <!--FAQ--> | ||
| − | |{{#vardefine:citation|}} <!--CITATION--> | + | |{{#vardefine:citation|1}} <!--CITATION--> |
|{{#vardefine:installation|}} <!--INSTALLATION--> | |{{#vardefine:installation|}} <!--INSTALLATION--> | ||
|} | |} | ||
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===Serial=== | ===Serial=== | ||
* intel | * intel | ||
| − | * {{ | + | * {{lc:{{#var:app}}}} |
===Parallel=== | ===Parallel=== | ||
* intel | * intel | ||
* openmpi | * openmpi | ||
| − | * {{ | + | * {{lc:{{#var:app}}}} |
==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_BIN |
<!--Configuration--> | <!--Configuration--> | ||
{{#if: {{#var: conf}}|==Configuration== | {{#if: {{#var: conf}}|==Configuration== | ||
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{{#if: {{#var: citation}}|==Citation== | {{#if: {{#var: citation}}|==Citation== | ||
If you publish research that uses {{#var:app}} you have to cite it as follows: | If you publish research that uses {{#var:app}} 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) | ||
|}} | |}} | ||
<!--Installation--> | <!--Installation--> | ||
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<!--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 | ||
Latest revision as of 18:09, 15 August 2022
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
- gulp
Parallel
- intel
- openmpi
- gulp
System Variables
- HPC_GULP_DIR
- HPC_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