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 default 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 running on 1 core and 1GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G
module load openmolcas
pymolcas example.input
Parallel job¶
Here is an example job running on 96 cores across 2 ddy nodes with MPI:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 96
#$ -l infiniband=ddy-i
#$ -l h_rt=240:0:0
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