Difference between revisions of "GULP"
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| + | [[Category:Software]][[Category:Material Science]] | ||
| + | {|<!--CONFIGURATION: REQUIRED--> | ||
| + | |{{#vardefine:app|GULP}} | ||
| + | |{{#vardefine:url|http://projects.ivec.org/gulp/}} | ||
| + | <!--CONFIGURATION: OPTIONAL (|1}} means it's ON)--> | ||
| + | |{{#vardefine:conf|}} <!--CONFIGURATION--> | ||
| + | |{{#vardefine:exe|}} <!--ADDITIONAL INFO--> | ||
| + | |{{#vardefine:pbs|}} <!--PBS SCRIPTS--> | ||
| + | |{{#vardefine:policy|}} <!--POLICY--> | ||
| + | |{{#vardefine:testing|}} <!--PROFILING--> | ||
| + | |{{#vardefine:faq|}} <!--FAQ--> | ||
| + | |{{#vardefine:citation|1}} <!--CITATION--> | ||
| + | |{{#vardefine:installation|}} <!--INSTALLATION--> | ||
| + | |} | ||
| + | <!--BODY--> | ||
| + | <!--Description--> | ||
| + | {{#if: {{#var: url}}| | ||
| + | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| + | |||
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). | 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). | ||
| + | <!--Modules--> | ||
| + | ==Required Modules== | ||
| + | ===Serial=== | ||
| + | * intel | ||
| + | * {{lc:{{#var:app}}}} | ||
| + | |||
| + | ===Parallel=== | ||
| + | * intel | ||
| + | * openmpi | ||
| + | * {{lc:{{#var:app}}}} | ||
| + | |||
| + | ==System Variables== | ||
| + | * HPC_{{uc:{{#var:app}}}}_DIR | ||
| + | * HPC_{{uc:{{#var:app}}}}_BIN | ||
| + | <!--Configuration--> | ||
| + | {{#if: {{#var: conf}}|==Configuration== | ||
| + | See the [[{{PAGENAME}}_Configuration]] page for {{#var: app}} configuration details. | ||
| + | |}} | ||
| + | <!--Run--> | ||
| + | {{#if: {{#var: exe}}|==Additional Information== | ||
| + | WRITE_ADDITIONAL_INSTRUCTIONS_ON_RUNNING_THE_SOFTWARE_IF_NECESSARY | ||
| + | |}} | ||
| + | <!--PBS scripts--> | ||
| + | {{#if: {{#var: pbs}}|==PBS Script Examples== | ||
| + | See the [[{{PAGENAME}}_PBS]] page for {{#var: app}} PBS script examples. | ||
| + | |}} | ||
| + | <!--Policy--> | ||
| + | {{#if: {{#var: policy}}|==Usage Policy== | ||
| + | WRITE USAGE POLICY HERE (Licensing, usage, access). | ||
| + | |}} | ||
| + | <!--Performance--> | ||
| + | {{#if: {{#var: testing}}|==Performance== | ||
| + | WRITE_PERFORMANCE_TESTING_RESULTS_HERE | ||
| + | |}} | ||
| + | <!--Faq--> | ||
| + | {{#if: {{#var: faq}}|==FAQ== | ||
| + | *'''Q:''' **'''A:'''|}} | ||
| + | <!--Citation--> | ||
| + | {{#if: {{#var: citation}}|==Citation== | ||
| + | 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--> | ||
| + | {{#if: {{#var: installation}}|==Installation== | ||
| + | See the [[{{PAGENAME}}_Install]] page for {{#var: app}} installation notes.|}} | ||
| + | <!--Turn the Table of Contents and Edit paragraph links ON/OFF--> | ||
| + | __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