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Submitting Batch Jobs
See the bottom of this page for available versions.
The first is the ASE style. The second is native VASP style, and assumes all input files (POTCAR, INCAR, etc.) are created by the user are in the current directory. POTCARs can be assembled from the directory /nfs/slac/g/suncatfs/sw/vasp/pseudo52.
Thanks to Joel Varley for providing this BEEF example.
add BEEF support courtesy of Johannes Voss ("a" for suncat3 farm)
like v2, but change pseudo potentials to the "52" versions. no suncat3 version yet
like v3, but add VTST support
includes BEEF, VTST, and 30% performance improvement from using fftmpiw.F
copy of v5 but without -DNGZhalf flag. requested by junyan for a non-collinear calculation. not recommended for general use
This information comes from Yian Zhu, who ran several 3x3x4 spin-polarized Nickel calculations with the PBE functional.
- VASP parallelizes over bands by default, but can also parallelize more efficiently over plane waves (controlled by the "NPAR" parameter, which by default is set to the total number of cores).
- #cores used per-band is totalNumberOfCores/NPAR
- Yian has measured how to set NPAR for the suncat 8-core farm for his 3x3x4 spin-polarized Nickel calculation. For one node NPAR should be set to 1 (planewave parallelization). For more nodes, NPAR should be set to approximately sqrt(numberOfCores), at least for Yian's system. See Yian's plot below.
- band parallelization requires less interprocess communication than planewave parallelization, but still requires non-trivial inter-node communication
- for Yian's system, even with an optimal setting of NPAR, he only sees an improvement from 3777 seconds to 3092 seconds going from 1 to 2 nodes, so it is still significantly more cpu-efficient to run on one node.