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.
Regards,
Mostafa
MIT
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
