Difference between revisions of "GULP"

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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==

Latest revision as of 21:31, 6 December 2019

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