Shtsai at 18:28, 5 March 2021

2021-03-05T18:28:39Z

← Older revision		Revision as of 14:28, 5 March 2021
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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 ~~/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.		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=~~<u>moteccjob</u>~~.%j.out<br>		<nowiki>#</nowiki>SBATCH --output=%x.%j.out<br>
	<nowiki>#</nowiki>SBATCH --error=~~<u>moteccjob</u>~~.%j.err<br>		<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 ~~/usr/local~~/apps/gb/motecc/qmdcp/sampledata.		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 ~~/usr/local~~/apps/gb/motecc/bin		Installed in /apps/gb/motecc/bin

	=== System ===		=== System ===
	64-bit Linux		64-bit Linux

Shtsai: Created page with "Category:TeachingCategory:SoftwareCategory:Chemistry === Category === Chemistry === Program On === Teaching === Version === 90 === Author / Distributor..."

2019-01-18T20:01:57Z

Created page with "Category:Teaching Category:Software Category:Chemistry === Category === Chemistry === Program On === Teaching === Version === 90 === Author / Distributor..."

New page

[[Category:Teaching]][[Category:Software]][[Category:Chemistry]]
=== 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:
<pre class="gcommand">
ml motecc/90
</pre>

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

<div class="gscript2">
<nowiki>#</nowiki>!/bin/bash 
<nowiki>#</nowiki>SBATCH --job-name=moteccjob 
<nowiki>#</nowiki>SBATCH --partition=fsr8602 
<nowiki>#</nowiki>SBATCH --mail-type=ALL 
<nowiki>#</nowiki>SBATCH --mail-user=username@uga.edu 
<nowiki>#</nowiki>SBATCH --ntasks=1 
<nowiki>#</nowiki>SBATCH --mem=2gb 
<nowiki>#</nowiki>SBATCH --time=00:10:00 
<nowiki>#</nowiki>SBATCH --output=moteccjob.%j.out 
<nowiki>#</nowiki>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 

</div>
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:
<pre class="gcommand">
sbatch sub.sh
</pre>

=== 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

MOTECC qmdcp-Teaching - Revision history

Shtsai at 18:28, 5 March 2021

Shtsai: Created page with "Category:TeachingCategory:SoftwareCategory:Chemistry === Category === Chemistry === Program On === Teaching === Version === 90 === Author / Distributor..."