qchem

Serial qchem can be run in the usual way BUT by default it is multi-threaded. So if you are only reserving one core in LSF you will need to set OMP_NUM_THREADS=1.

If you want to run in parallel, the nodes that Q-Chem uses are automatically specified by LSF. A sample script to run on 8 cores is below:

#!/bin/bash 

#BSUB -n 8

#BSUB -eo err 

#BSUB -oo out

#BSUB -q short_parallel



qchem -np 8 DFT_benzene.in