postg

Postg is a program that implements the calculation of the dispersion energy and related quantities using the exchange-hole dipole moment (XDM) model. (Summary from the program web page.)

The official web page: https://github.com/aoterodelaroza/postg

Notes:

The postg program supports sequential as well as parallel execution via OpenMP (see the manual for details). The parallel execution is limited within a single computational node.

Typical usage:

Example script

#!/usr/bin/env infinity-env

# add module -------------------------------------
module add postg

# get number of CPUs from Infinity environment ---
# or use 1 CPU if run interactively
export OMP_NUM_THREADS=${INF_NCPUS:-1}
echo "NCPU: $OMP_NUM_THREADS"

# run the analysis -------------------------------
postg 1.0 0.0 input.wfx hf

Job submission as a single CPU job

$ psubmit normal test_me          # postg execution on 1 CPU

Job submission as a parallel job

$ psubmit normal test_me 8        # postg execution on 8 CPUs