Difference between revisions of "DL POLY"
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(Created page with "Category:Software {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|dlpoly}} |{{#vardefine:url|http://www.ccp5.ac.uk/DL_POLY_CLASSIC/}} <!--CONFIGURATION: OPTIONAL (1=ON)...") |
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==Required Modules== | ==Required Modules== | ||
[[Modules|modules documentation]] | [[Modules|modules documentation]] | ||
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===Parallel=== | ===Parallel=== | ||
| − | * intel/ | + | * intel/2017 |
| − | * openmpi/ | + | * openmpi/2.0.3 |
| − | * dlpoly/ | + | * dlpoly/4.08 |
==System Variables== | ==System Variables== | ||
* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory | * HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory | ||
* HPC_{{#uppercase:{{#var:app}}}}_BIN - executable directory | * HPC_{{#uppercase:{{#var:app}}}}_BIN - executable directory | ||
| + | * HPC_{{#uppercase:{{#var:app}}}}_LIB - library directory | ||
<!--Run--> | <!--Run--> | ||
{{#if: {{#var: exe}}|==How To Run== | {{#if: {{#var: exe}}|==How To Run== | ||
Revision as of 21:23, 2 October 2017
Description
dlpoly website
DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.
DL_POLY Classic is transformed from DL_POLY2 and available as open source under the BSD at CCPForge.
Required Modules
Parallel
- intel/2017
- openmpi/2.0.3
- dlpoly/4.08
System Variables
- HPC_{{#uppercase:dlpoly}}_DIR - installation directory
- HPC_{{#uppercase:dlpoly}}_BIN - executable directory
- HPC_{{#uppercase:dlpoly}}_LIB - library directory