ESMD

Description

Easy Scalable Molecular Dynamics Simulator.

Instructions

1. Use create_case.py -P shenwei <casename> to create a new case for Shenwei architecture.
2. Change directory to cases/<casename> and execute build.py (requires python3) to build esmd
3. Use bsub -share_size 6144 -host_stack 16 -priv_size 4 -debug -I -n <#procs> -cgsp 64 -b -q <queue_name> -o reset.txt ./bld/esmd <nx> <ny> <nz> <cutoff> <nsteps> to submit the program.