[Wien] Speeding up calculations in parallel mose

Victor Zenou zanov at post.bgu.ac.il
Tue Aug 29 12:23:49 CEST 2023


I started a new calculation with "minimum parameters" using init_lapw -prec
0, which suggested the following parameters:

RMT*Kmax=5

64 k-points (6 IBZ)



 I did parallel calcualtion using:
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1
omp_global:8
omp_lapw1:1omp_lapw2:1

In few hours I got 6 full SCF cycles with average of ~38 minutes per cycle

Victor
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