MOTECC qmdcp-Teaching

Category

Chemistry

Program On

Teaching

Version

90

Author / Distributor

Copyright I.B.M Corporation 1989, 1990.

Description

MOTECC is a suite of computational physics/chemistry software which implements various computational techniques, such as first-principle molecular dynamics, Hartree-Fock-Roothaan calculations on atoms, etc. The QMDCP package does first-principles Molecular Dynamics with Local Density approximation, using nonlocal pseudopotentials and plane wave expansion for the Kohn-Sham orbitals.

Running Program

Also refer to Running Jobs on the teaching cluster

Only the qmdcp package is installed. It is installed in /usr/local/apps/gb/motecc/ and the binaries are in /usr/local/apps/gb/motecc/bin. Some sample input data are available in /usr/local/apps/gb/motecc/qmdcp/sampledata.

All binaries in this suite are single processor executables.

Before invoking any of the MOTECC binaries, please load the motecc/90 module with the following command:

ml motecc/90

Example of a shell script (sub.sh) to run a qmdcp calculation on the batch queue:

#!/bin/bash
#SBATCH --job-name=moteccjob
#SBATCH --partition=fsr8602
#SBATCH --mail-type=ALL
#SBATCH --mail-user=username@uga.edu
#SBATCH --ntasks=1
#SBATCH --mem=2gb
#SBATCH --time=00:10:00
#SBATCH --output=moteccjob.%j.out
#SBATCH --error=moteccjob.%j.err

cd $SLURM_SUBMIT_DIR
ml motecc/90

bhspot < bhspot.data5 > bhspot.out
genxc < genxc.data5 > genxc.out
cp qmdcp.data10 fort.10
qmdcp < qmdcp.data5a > qmdcp5a.out

In the real submission script, at least all the above underlined values need to be reviewed or to be replaced by the proper values.

Sample command to submit the job to the queue:

sbatch sub.sh

Documentation

Example parameter files can be found under /usr/local/apps/gb/motecc/qmdcp/sampledata.

Installation

Compiled with the gfortran v. 4.1.2 compiler.

Installed in /usr/local/apps/gb/motecc/bin

System

64-bit Linux