GULP: Difference between revisions
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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