Difference between revisions of "TeraChem"

(Created page with "== Description == ''From the TeraChem user guide:'' TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux op...")
 
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== Description ==
== Description ==


''From the TeraChem user guide:'' TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system.
''From the TeraChem user guide:'' '''TeraChem''' is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system.


== Version ==
{{AppVersion|1.0}}
 
*1.0


== Authorized Users ==
== Authorized Users ==
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*Users authorized by Dr. Brian Space and added to the <code>terachem</code> group.
*Users authorized by Dr. Brian Space and added to the <code>terachem</code> group.


== Platform ==
{{Platforms}}
 
*<code>CIRCE</code> cluster


== Running TeraChem Jobs on CIRCE ==
== Running TeraChem Jobs on CIRCE ==


The TeraChem user guide is essential to understanding the application and making the most of it. The guide and this page should be all you need to get started with your simulations. Please refer to the [[TeraChem#Additional Documentation | Additional Documentation]] section for a link to the guide.
{{PleaseReadUserGuide}}
 
{{SLURMAppParams}}
*'''Note: Make sure to run your job from your $WORK directory.


If, for example, you have an TeraChem input file named input.in, you would set up a submit script like this:
If, for example, you have an TeraChem input file named input.in, you would set up a submit script like this:


The script below (for testing, name it “terachem-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue. For help on submitting jobs to the queue, see our [[SLURM Users|SLURM User’s Guide]]. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.
*The script below (for testing, name it “terachem-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue. For help on submitting jobs to the queue, see our [[SLURM Users|SLURM User’s Guide]]. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.


<pre style="white-space:pre-wrap; width:75%; border:1px solid lightgrey; background:#E0E0E0; color:black;">
<pre style="white-space:pre-wrap; width:45%; border:1px solid lightgrey; background:#E0E0E0; color:black;">
#!/bin/bash
#!/bin/bash
#
#
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*You can view the status of your job with the “squeue -u <username>” command
*You can view the status of your job with the “squeue -u <username>” command


==== Tests ====
{{Documentation}}
 
*TeraChem Home Page
The following folders contain input parameters for known TeraChem tests:
**http://www.petachem.com/products.html
 
*/opt/apps/terachem/1.0/TeraChem/tests
 
=== Additional Documentation ===
*TeraChem User Guide
*TeraChem User Guide
** /opt/apps/terachem/1.0/TeraChem/userguide.pdf
** /opt/apps/terachem/1.0/TeraChem/userguide.pdf
{{BKETOR}}
*TeraChem Known Tests
**/opt/apps/terachem/1.0/TeraChem/tests


{{MoreInformation}}
{{MoreInformation}}
{{ReportingBugs}}
{{ReportingBugs}}

Revision as of 18:37, 29 June 2016

Description

From the TeraChem user guide: TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system.

Version

  • 1.0

Authorized Users

  • Users authorized by Dr. Brian Space and added to the terachem group.

Platforms

  • CIRCE cluster
  • RRA cluster
  • SC cluster

Running TeraChem Jobs on CIRCE

The TeraChem user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

If, for example, you have an TeraChem input file named input.in, you would set up a submit script like this:

  • The script below (for testing, name it “terachem-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue. For help on submitting jobs to the queue, see our SLURM User’s Guide. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.
#!/bin/bash
#
#SBATCH --comment=terachem-test
#SBATCH --ntasks=8
#SBATCH --job-name=terachem-test
#SBATCH --output=output.%j.terachem-test
#SBATCH --time=01:00:00

#### Slurm 8 processor TeraChem test to run for 1 hour.

module purge
module load apps/terachem/1.0

terachem.tesla < input.inp

 
Next, you can change to your job’s directory, and run the sbatch command to submit the job: 

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./terachem-test.sh
  • You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

  • TeraChem Known Tests
    • /opt/apps/terachem/1.0/TeraChem/tests

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with TeraChem to the IT Help Desk: rc-help@usf.edu

Retrieved from "https://wiki.rc.usf.edu/index.php?title=TeraChem&oldid=675"