Difference between revisions of "GULP"

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[[Category:Software]]
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[[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-->
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|{{#vardefine:citation|1}}      <!--CITATION-->
 
|{{#vardefine:installation|}} <!--INSTALLATION-->
 
|{{#vardefine:installation|}} <!--INSTALLATION-->
 
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===Serial===
 
===Serial===
 
* intel
 
* intel
* {{#lowercase:{{#var:app}}}}
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* {{lc:{{#var:app}}}}
  
 
===Parallel===
 
===Parallel===
 
* intel
 
* intel
 
* openmpi
 
* openmpi
* {{#lowercase:{{#var:app}}}}
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* {{lc:{{#var:app}}}}
  
 
==System Variables==
 
==System Variables==
* HPC_{{#uppercase:{{#var:app}}}}_DIR
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* HPC_{{uc:{{#var:app}}}}_DIR
* HPC_{{#uppercase:{{#var:app}}}}_BIN
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* 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:
WRITE_CITATION_HERE
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* GULP - a computer program for the symmetry adapted simulation of solids, J.D. Gale, JCS Faraday Trans., 93, 629 (1997)
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* Empirical potential derivation for ionic materials, J.D. Gale, Phil. Mag. B, 73, 3, (1996)
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* The General Utility Lattice Program, J.D. Gale and A.L. Rohl, Mol. Simul., 29, 291-341 (2003)
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* 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-->
 
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__NOTOC____NOEDITSECTION__
 
__NOTOC____NOEDITSECTION__
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=Validation=
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* Validated 4/5/2018

Latest revision as of 18:09, 15 August 2022

Description

GULP website  

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