MOTECC qmdcp-Teaching: Difference between revisions
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Also refer to [[Running Jobs on the teaching cluster]] | Also refer to [[Running Jobs on the teaching cluster]] | ||
Only the qmdcp package is installed. It is installed in | Only the qmdcp package is installed. It is installed in /apps/gb/motecc/ and the binaries are in /apps/gb/motecc/bin. Some sample input data are available in /apps/gb/motecc/qmdcp/sampledata. | ||
All binaries in this suite are single processor executables. | All binaries in this suite are single processor executables. | ||
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<nowiki>#</nowiki>SBATCH --mem=<u>2gb</u><br> | <nowiki>#</nowiki>SBATCH --mem=<u>2gb</u><br> | ||
<nowiki>#</nowiki>SBATCH --time=<u>00:10:00</u><br> | <nowiki>#</nowiki>SBATCH --time=<u>00:10:00</u><br> | ||
<nowiki>#</nowiki>SBATCH --output= | <nowiki>#</nowiki>SBATCH --output=%x.%j.out<br> | ||
<nowiki>#</nowiki>SBATCH --error= | <nowiki>#</nowiki>SBATCH --error=%x.%j.err<br> | ||
cd $SLURM_SUBMIT_DIR<br> | cd $SLURM_SUBMIT_DIR<br> | ||
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=== Documentation === | === Documentation === | ||
Example parameter files can be found under | Example parameter files can be found under /apps/gb/motecc/qmdcp/sampledata. | ||
=== Installation === | === Installation === | ||
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Compiled with the gfortran v. 4.1.2 compiler. | Compiled with the gfortran v. 4.1.2 compiler. | ||
Installed in | Installed in /apps/gb/motecc/bin | ||
=== System === | === System === | ||
64-bit Linux | 64-bit Linux | ||
Latest revision as of 13:28, 5 March 2021
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 /apps/gb/motecc/ and the binaries are in /apps/gb/motecc/bin. Some sample input data are available in /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=%x.%j.out
#SBATCH --error=%x.%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 /apps/gb/motecc/qmdcp/sampledata.
Installation
Compiled with the gfortran v. 4.1.2 compiler.
Installed in /apps/gb/motecc/bin
System
64-bit Linux