[Pw_forum] Force calculation time in relaxation under electric field

Mostafa Youssef myoussef at mit.edu
Mon Sep 21 15:52:32 CEST 2015

Thank you for replying, Prof. Giannozzi.  I'm using version 5.2.0, the system has 135 atoms  of which 108 has U correction.   I'm running it on 32 processors with 1 pool,  a serial algorithm for Linear algebra to avoid "error in Cholesky decomposition",  and 1 task group.

I'm a bit surprised because the time report of the same system without electric field and with a denser Kpoint grid (2x2x2) looks like:

     init_run     :     38.32s CPU     39.48s WALL (       1 calls)
     electrons    :   9042.53s CPU   9168.56s WALL (       8 calls)
     update_pot   :      4.99s CPU      6.13s WALL (       7 calls)
     forces       :    873.59s CPU    949.08s WALL (       8 calls)
     stress       :   3211.03s CPU   3260.70s WALL (       8 calls)

Here the forces is just a tiny fraction of the electrons time.


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