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.

Platform

• CIRCE 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 be all you need to get started with your simulations. Please refer to the Additional Documentation section for a link to the guide.

• 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:

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

Tests

The following folders contain input parameters for known TeraChem tests:

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

Additional Documentation

• TeraChem User Guide
  • /opt/apps/terachem/1.0/TeraChem/userguide.pdf

More Job Information

See the following for more detailed job submission information:

• SLURM User’s Guide
• Scheduling and Dispatch Policies
• Advanced Submit Techniques

Reporting Bugs

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