[CP2K:8704] Libinit compilation

[Reza]

Dear Juerg;
Thank you for your answer. I calculated nearly the same job for Gaussian09 
and CP2K for C240 molecule (contains 240 carbon atom). 
For BLYP, wall clock times of Gaussian09 and CP2K are similar (about 
20min), but for hybrid methods such as PBE0 and B3LYP, the wall clock times 
are very different. For Gaussian09, PBE0 time is about 40 min, and B3LYP is 
about 45 min, but  for CP2K, PBE0 two cycles of SCF needs 96 min!!!!. It 
needs at least 10 cycles to SCF to be converged.

Please see the attached files.

I think this is because I didn't use parallel compiling for Libint 
(googling doesn't show any parallel compiling for Libint).

Thanks again.

On Friday, February 17, 2017 at 12:37:35 PM UTC+3:30, jgh wrote:
>
> Hi 
>
> 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 
> (screening). 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Reza 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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. 
>
>
>
>
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