[CP2K:8706] Libinit compilation

[hut... at chem.uzh.ch]

Hi

from your output one can see that your settings (no input to confirm)
are far from optimal. I'm also sure you didn't use the same tight settings
in your Gaussian calculations.

three obvious points:

- no screening of integrals (10^-16)
- recalculation of almost all integrals (not enough memory allocated)
- very tight SCF convergence and non-optimal OT settings (your BLYP
  calculation could converge 10 times faster)

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
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 10:48AM
Subject: Re: [CP2K:8706] Libinit compilation

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

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.









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[attachment "C240_6_31Gxx_SCF_Conv_blyp.inp" removed by Jürg Hutter/at/UZH]
[attachment "C240_6_31Gxx_SCF_Conv_blyp_cpu40_psmp_mpirun_Good_Perf.out" removed by Jürg Hutter/at/UZH]
[attachment "C240_6_31Gxx_2SCF_40cpu_ssmp_Bad_Perf.out" removed by Jürg Hutter/at/UZH]