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Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods. Q-Chem tackles a wide range of problems in commercial, academic and government laboratories, including:
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How to use
To use parallel Q-Chem, load the qchem module with the command (Use module load avail qchem to see what versions are available).
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$ module load qchem/5.3.2 |
For more details on using modules see our software applications guide.
Here is an example of running a Q-Chem input deck under the PBS queueing system. The jobscript is called qchem_job.sh and will run a job with input file.inp on 4 CPUs, requiring 32 GiB of memory, and 100 GiB of scratch area for integrals and temporary files.
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#!/bin/bash #PBS -l ncpus=4 #PBS -l walltime=24:00:00 #PBS -l mem=16Gb #PBS -l jobfs=20gb #PBS -l wd # Load module, always specify version number. module load qchem/5.3.2 # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` qchem -nt $PBS_NCPUS file.inp file.out |
To submit the job to the PBS queueing system, issue the command
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$ qsub qchem_job.sh |
Q-Chem on Gadi is build with openmp only, so it can only run on one node with up to 48 CPUs in normal queue.
Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali
Overview
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