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 48 cores with an infiniband connection across 2 sdv nodes.
#!/bin/sh #$ -cwd #$ -j y #$ -pe parallel 48 #$ -l infiniband=sdv-i #$ -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