Difference between revisions of "DL POLY"

From UFRC
Jump to navigation Jump to search
(Created page with "Category:Software {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|dlpoly}} |{{#vardefine:url|http://www.ccp5.ac.uk/DL_POLY_CLASSIC/}} <!--CONFIGURATION: OPTIONAL (1=ON)...")
 
 
(4 intermediate revisions by 2 users not shown)
Line 1: Line 1:
[[Category:Software]]
+
[[Category:Software]][[Category:Molecular Dynamics]]
 
{|<!--CONFIGURATION: REQUIRED-->
 
{|<!--CONFIGURATION: REQUIRED-->
 
|{{#vardefine:app|dlpoly}}
 
|{{#vardefine:app|dlpoly}}
Line 22: Line 22:
  
 
<!--Modules-->
 
<!--Modules-->
==Required Modules==
+
==Environment Modules==
[[Modules|modules documentation]]
+
Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application.
 
 
===Seial===
 
* intel/2013.sp1.3.174
 
* dlpoly/1.9
 
 
 
===Parallel===
 
* intel/2013.sp1.3.174
 
* openmpi/1.8.6
 
* dlpoly/1.9
 
  
 
==System Variables==
 
==System Variables==
* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
+
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
* HPC_{{#uppercase:{{#var:app}}}}_BIN - executable directory
+
* HPC_{{uc:{{#var:app}}}}_BIN - executable directory
 +
* HPC_{{uc:{{#var:app}}}}_LIB - library directory
 
<!--Run-->
 
<!--Run-->
 
{{#if: {{#var: exe}}|==How To Run==
 
{{#if: {{#var: exe}}|==How To Run==

Latest revision as of 17:00, 6 June 2022

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.

Environment Modules

Run module spider dlpoly to find out what environment modules are available for this application.

System Variables

  • HPC_DLPOLY_DIR - installation directory
  • HPC_DLPOLY_BIN - executable directory
  • HPC_DLPOLY_LIB - library directory