NAMD

Category: Science Apps-Molecular Dynamics

Description

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of processors on high-end parallel platforms and tens of processors on commodity clusters using gigabit ethernet.

For more information visit NAMD website

Use

NAMD is available on xt as a module. See the modules page for more information on modules.

  module load namd
Will add namd2 (executable) to your PATH.

  Please set the following environment variables in you job submission script:

    "setenv MPICH_PTL_SEND_CREDITS -1"
    "setenv MPICH_MAX_SHORT_MSG_SIZE 8000"
    "setenv MPICH_PTL_UNEX_EVENTS 80000"
    "setenv MPICH_UNEX_BUFFER_SIZE 100M"
 

  which namd2

Support

This package has the following support level : Supported

Available Versions

Version Available Builds
pgi gnu pathscale Other
2.7b1-09Jul21
v
2.7b1
v
v
2.6
v
u