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The Wien2K program is used to perform electronic structure calculations of solid materials using Density Functional Theory. More information can be found at the 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 research-computing@uiowa.edu and your HawkID will be added to the wien2k Unix group.

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There are two SGE parallel environments types, wien2k-mpi mpiX, where X is the number of cores per node, which is a series of PEs that request whole nodes, and wien2k-sm. The 'sm' version would be for running shared memory parallel on a single machine. The One of the 'mpi' version versions would be for either pure MPI or hybrid MPI/k-point parallel calculations. The 'sm' version can be used on any of the hosts. The mpi version will only work with whole nodes as it allocates slots in increments of the number of cores. That typically works best for MPI jobs. Each of these parallel environments creates two machines files, machines.wien2k-mpi and machines.wien2k-hybrid. The mpi version sets up the machines file to calculate a k-point across all processors, whereas the hybrid will calculate k-points per node. According to the documentation, the mpi model should be better on an Infiniband network like we have. Of course, you can manipulate the machines file in your job script if that works better for you. The two machines files are located in the $TMPDIR of the job so you will have to copy them to your local directory to use them. So to use them you could have something like the following in your job script.

#!/bin/bash
#
#$ -N w2k_job
#
#$ -cwd
#$ -pe wien2k-mpi_mpi24 24

module load wien2k

cd ~/wien2k_job_dir

# copy the machines file in
cp $TMPDIR/machines.wien2k-mpi .machines

# Use -p to specify a parallel calculation
runsp_lapw -p

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