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.
- Users authorized by Dr. Brian Space and added to the
TeraChem requires the following module file to run:
- See Modules for more information.
Running TeraChem 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
Home Page, User Guides, and Manuals
- TeraChem Home Page
- TeraChem User Guide
Benchmarks, Known Tests, Examples, Tutorials, and Other Resources
- TeraChem Known Tests
More Job Information
See the following for more detailed job submission information:
Report bugs with TeraChem to the IT Help Desk: email@example.com