MOTECC qmdcp pcluster

Category

Chemistry

Program On

pcluster

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.

Running Program

Also refer to Running Jobs on pcluster

All binaries in this suite are single processor executables.

Example of a shell script to run a qmdcp calculation on the batch queue:

Script filename (sub.sh):

#!/bin/csh
cd working_directory
/usr/local/motecc/qmdcp/bin/bhspot < bhspot.data5 > bhspot.out
/usr/local/motecc/qmdcp/bin/genxc < genxc.data5 > genxc.out
cp qmdcp.data10 fort.10
/usr/local/motecc/qmdcp/bin/qmdcp < qmdcp.data5a > qmdcp5a.out

Short jobs can be run interactively. Long jobs can be submitted to the batch queue with, e.g.:

pcluster> ugsub T1-i1-t1-24h sub.sh

Documentation

Example parameter files can be found under /usr/local/motecc/.

Installation

Compiled with the IBM compilers.

Installed in /usr/local/motecc/ (a path that is NOT on users’ default path. Include the full path when invoking the binaries.

System

Unix (AIX)