[CP2K:8704] Libinit compilation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Feb 17 09:07:30 UTC 2017


without more information I will have to guess:

this is most likely NOT a libint problem. Doing a basic PBE0
calculation will cost you about 10 times more than a PBE calculation.
Now, if you didn't have enough memory (check the output) this will
be even longer. The settings of the HFX part are also crucial for performance


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Reza 
Sent by: cp... at googlegroups.com
Date: 02/17/2017 07:44AM
Subject: [CP2K:8704] Libinit compilation

Dear Users,
I have compile libint and linked it in cp2k ssmp and psmp versions. I used ifort, icc, icpc of intel.
speed of GGA BLYP method for fullerene (C240 molecule in 30*30*30 box) is good, but when I use PBE0, a hybrid method, speed is very low. 
Is it possible to compile libint with mpicc? I think libint should be very fast for HFX, but my performance is very low.
I used 6-31G** basis set for C atoms in C240.


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list