[Pw_forum] Force calculation time in relaxation under electric field
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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