MOTECC qmdcp pcluster: Difference between revisions
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[[Category:Pcluster]][[Category:Software]][[Category: | [[Category:Pcluster]][[Category:Software]][[Category:Chemistry]] | ||
=== Category === | === Category === | ||
Chemistry | |||
=== Program On === | === Program On === | ||
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Script filename (sub.sh): | Script filename (sub.sh): | ||
<pre class=" | <pre class="gscript"> | ||
#!/bin/csh | #!/bin/csh | ||
cd working_directory | cd working_directory | ||
/usr/local/motecc/qmdcp/bin/bhspot < bhspot.data5 > bhspot.out | /usr/local/motecc/qmdcp/bin/bhspot < bhspot.data5 > bhspot.out | ||
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/usr/local/motecc/qmdcp/bin/qmdcp < qmdcp.data5a > qmdcp5a.out | /usr/local/motecc/qmdcp/bin/qmdcp < qmdcp.data5a > qmdcp5a.out | ||
</pre> | </pre> | ||
Short jobs can be run interactively. Long jobs can be submitted to the batch queue with, e.g.: | Short jobs can be run interactively. Long jobs can be submitted to the batch queue with, e.g.: | ||
<pre class="gcommand"> | <pre class="gcommand"> | ||
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=== System === | === System === | ||
AIX | |||
Revision as of 11:03, 13 February 2013
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
AIX