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There are two SGE parallel environments types, wien2k-_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. One of the 'mpi' 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. 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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