Venom

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Venom is a mini-cluster of 8-way machines loaded with large memory. It is available to users of the Bredas and Sherrill groups who need large memory and/or disk. It currently consists of

  • venom 8-way (4 available), 32 GB
  • node1 8-way, 64GB
  • node2, 8-way, 32 GB
  • node3, 8-way, 32 GB

A working serial version of MOLPRO is available in /export/apps/molpro/2006.1.mkl.s/bin [correction: we are going to switch over and use fgate software from /export/apps on the venom cluster, not a special version served up by venom. Nodes 3 and 4 have been switched over and use the same /export/apps software as fgate].

The venom cluster uses the SGE queue system (see https://www.wiki.ed.ac.uk/display/EaStCHEMresearchwiki/How+to+write+a+SGE+job+submission+script).

An example script: 

#!/bin/bash
#$ -N s.3.9
#$ -o s.3.9.stdout
#$ -j y
#$ -l mem=60.0G

/export/apps/molpro/2006.1.mkl.s/bin/molpros_2006_1_i8_x86_64 s.3.9.in

Common SGE commands: 

Submit:                     qsub -cwd file.cmd
View queues:                qstat
View queues in long format: qstat -f
Delete job from queue:      qdel

The -cwd command tells SGE to use the current working directory (that the job was submitted from) when running the job. Otherwise, the job will try to run in the user's home directory.

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