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Wien2K is not currently installed on Neon. |
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 hpc-sysadmins@iowa.uiowa.edu and your HawkID will be added to the wien2k Unix group.
Detailed information on using Wien2K can be found in the users user's guide that should be available with the research groups that are licensed to use the software. The goal of this page is simply to describe specific information on running Wien2K on the University of Iowa HPC cluster. The first thing that you should do is to load the wien2k module.
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There are two SGE parallel environments, wien2k-mpi and wien2k-sm. The 'sm' version would be for running shared memory parallel on a single machine. The 'mpi' version would be for either pure MPI or hybrid MPI/k-point parallel calculations. The 'sm' version can be used on any of the hosts, both 8 and 12-core, as found in the all. q queue. The mpi version will only work with 12 core whole nodes as it allocates slots in increments of the number of 12cores. That typically works best for MPI jobs. The UI queue contains only 12-core nodes so this is likely where you will run these jobs. The UI queue is the default so you do not have to specify it. 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.
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