Examples

1D Temperature Exchange

1D Temperature Exchange:

Provided here are the files required to run 1 dimensional temperature replica exchange MD (1D-REMD) on a system of 4 single-core replicas of diphenylalanine as a test case. This is executed on localhost.

Example files can be found at: https://github.com/SrinivasMushnoori/repex.gmx/tree/master/FF

To run:

radical-epex workload_gmx.json resource_local.json

Ensure that you have the simulation files ready/prepared.

Set the following environmental variables before running:

export RADICAL_ENTK_PROFILE=True
export RADICAL_ENTK_VERBOSE=INFO
export SAGA_PTY_SSH_TIMEOUT=2000
export RADICAL_VERBOSE=INFO
export RADICAL_PROFILE=True
export RADICAL_PILOT_DBURL=<rp_dburl_here>