MCSR Parallel-O-Gram

E-Newsletter/Blog of the Mississippi Center for Supercomputing Research

PQS on Sequoia

Posted on: August 12th, 2011 by Brian Hopkins

PQS 4.0, a high-performance quantum chemistry program package published by Parallel Quantum Solutions, is now available on sequoia. This software package was paid for with funds from the Mississippi NSF EPSCoR Track I RII grant. Particular thanks are due to Prof. Greg Tschumper of UM, who released the funds for this purchase.

PQS is available to all MCSR users. The usual example files (PQS input file and PBS script for running the job) can be found on sequoia in

/home/bwhopkin/sample_jobs/sequoia_pqs_example/

As ever, email assist@mcsr.olemiss.edu with any questions or for assistance with PQS.