Difference between revisions of "Desmond"
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m (Text replace - "|{{#vardefine:pbs|1}}" to "|{{#vardefine:pbs|}}") |
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==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_BIN |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_LIB |
| − | * HPC_{{ | + | * 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 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
