Q-Chem¶
Description¶
Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and structure.
Versions¶
Following versions of Q-Chem package are currently available:
- Runtime dependencies:
- qchem/6.1
You can load selected version (also with runtime dependencies) as a one module by following command:
module load qchem/6.1
User guide¶
You can find the software documentation and user guide here.
Example run script¶
Note
In case of parallel run, please check manual for which combination of MPI and OPENMP is available for the method you selected.
You can copy and modify this script to qchem_run.sh and submit job to a compute node by command sbatch qchem_run.sh
#!/bin/bash
#SBATCH -J "qchem_job" # name of job in SLURM
#SBATCH --partition=short # selected partition, short, medium or long
#SBATCH --nodes=1 # number of used nodes
#SBATCH --ntasks=1 # number of mpi tasks (parallel run)
#SBATCH --cpus-per-task=16 # number of threads per mpi tasks
#SBATCH --time=72:00:00 # time limit for a job
#SBATCH -o stdout.%J.out # standard output
#SBATCH -e stderr.%J.out # error output
##SBATCH --exclusive # exclusive run on node
module load qchem/6.1
QCSCRATCH=/scratch/$USER/qchem/$SLURM_JOB_ID
mkdir -p $SCRATCH
qchem -nt $SLURM_CPUS_PER_TASK TEST.inp TEST.out # OPENMP version
#qchem -mpi -np $SLURM_NTASKS -nt $SLURM_CPUS_PER_TASK TEST.inp TEST.out # MPI + OPENMP version
Created by: