[Wien] 24k points on 36processors ??. (a Fractional k-point per core)

Ashwani Kumar ashwani.ism at gmail.com
Thu Dec 12 07:58:35 CET 2019


Hi,
   This is related to no. of k-points which we provide during the
initilization. No. of k-gen points given ; 120 with shifted mesh. Irr.
k-points : 24k points. Running job on 3 nodes (12 x3 processors, 48 gb x 3
Ram). Job running on 24 processors only (with granularity: 1, extrafine:1
in *.machine file) which means 1kpoint/1-core. How can 24 k-points be made
to run on 36  cores ?. Or how can 24 kpoints can be distributed equally
between 36 cores (or let's say 12 kpoints on 24 processors to make
calculation converge faster).

thanks,
A. Kumar
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