Difference between revisions of "Desmond"

From UFRC
Jump to navigation Jump to search
(Created page with "Category:Software {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|desmond}} |{{#vardefine:url|http://www.deshawresearch.com/resources_desmond.html}} <!--CONFIGURATION: ...")
 
m (Text replacement - "#uppercase" to "uc")
 
(One intermediate revision by one other user not shown)
Line 6: Line 6:
 
|{{#vardefine:conf|}}          <!--CONFIGURATION-->
 
|{{#vardefine:conf|}}          <!--CONFIGURATION-->
 
|{{#vardefine:exe|}}            <!--ADDITIONAL INFO-->
 
|{{#vardefine:exe|}}            <!--ADDITIONAL INFO-->
|{{#vardefine:pbs|1}}            <!--PBS SCRIPTS-->
+
|{{#vardefine:pbs|}}            <!--PBS SCRIPTS-->
 
|{{#vardefine:policy|}}        <!--POLICY-->
 
|{{#vardefine:policy|}}        <!--POLICY-->
 
|{{#vardefine:testing|}}      <!--PROFILING-->
 
|{{#vardefine:testing|}}      <!--PROFILING-->
Line 40: Line 40:
  
 
==System Variables==
 
==System Variables==
* HPC_{{#uppercase:{{#var:app}}}}_DIR
+
* HPC_{{uc:{{#var:app}}}}_DIR
* HPC_{{#uppercase:{{#var:app}}}}_BIN
+
* HPC_{{uc:{{#var:app}}}}_BIN
* HPC_{{#uppercase:{{#var:app}}}}_LIB
+
* HPC_{{uc:{{#var:app}}}}_LIB
* HPC_{{#uppercase:{{#var:app}}}}_INC
+
* HPC_{{uc:{{#var:app}}}}_INC
 
<!--Configuration-->
 
<!--Configuration-->
 
{{#if: {{#var: conf}}|==Configuration==
 
{{#if: {{#var: conf}}|==Configuration==

Latest revision as of 21:20, 6 December 2019

Description

desmond website  

Desmond is a software package developed at D. E. Shaw Research to perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer.

Required Modules

Serial

  • python/2.7.3.shared
  • boost/1.49.0
  • intel
  • desmond

Parallel (MPI)

  • python/2.7.3.shared
  • boost/1.49.0
  • intel
  • openmpi
  • desmond

System Variables

  • HPC_DESMOND_DIR
  • HPC_DESMOND_BIN
  • HPC_DESMOND_LIB
  • HPC_DESMOND_INC