The Wien2K program is used to perform electronic structural calculations of solid materials using Density Functional Theory. More information can be found at Wien2K Web site. In order to use Wien2K you must be part of a research group that has purchased a license for the program. If you are in such a group then send a message to hpc-sysadmins@iowa.uiowa.edu and your HawkID will be added to the wien2k Unix group.
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That will set up the appropriate environment including the path to the wien2k program and other needed environment variables. It will also load any dependent environment modules if needed. In addition to running serially, Wien2K can be run in parallel. There are three modes of parallel jobs. For serial jobs and single machine (k-point parallelization) nothing special needs to be done beyond the normal methods of specifying job parameters for SGE. For jobs that span machines, Wien2K can be run as an MPI program or a hybrid OpenMP/MPI program. Those two modes of parallel operation are not uncommon. Please see the Advanced Job Submission page for more information. What makes Wien2K a little different is that it needs a specially formatted host file. We provide those special machines/hosts files via wien2k parallel environments for SGE.
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Sample Wien2k job script
#!/bin/bash##$ -N w2k_job##$ -cwd#$ -pe mpi 24module load wien2kcd ~/wien2k_job_dir# copy the machines file incp $TMPDIR/machines.wien2k-mpi .machines# Use -p to specify a parallel calculationrunsp_lapw -p |