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OpenMolcas

OpenMolcas is a quantum chemistry software package to allow an accurate treatment of very general electronic structure problems for molecular systems in both ground and excited states.

OpenMolcas is available as a module on Apocrita.

Usage

To run the latest installed version of OpenMolcas, simply load the openmolcas module:

$ module load openmolcas
pymolcas -h

usage: pymolcas [options] [input_file | script ...]

For full usage documentation, run pymolcas -h.

Example Jobs

Serial job

Here is an example job for OpenMolcas using 1 core with 2G memory.

#!/bin/sh
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_vmem=2G
#$ -l h_rt=1:0:0
#$ -N openmolcas_serial_test

module load openmolcas

pymolcas example.input

Parallel job

Here is an example job for OpenMolcas using 64 cores with an infiniband connection across 2 nxv nodes.

#!/bin/sh
#$ -cwd
#$ -j y
#$ -pe parallel 64
#$ -l infiniband=nxv
#$ -l h_rt=1:0:0
#$ -N openmolcas_parallel_test

module load openmolcas

# Instruct the scheduler to spawn pymolcas processes on all execution
# hosts granted for the job.
export I_MPI_HYDRA_BOOTSTRAP=sge

pymolcas -np ${NSLOTS} example.input

References