[CP2K:6436] MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Apr 30 08:12:26 UTC 2015


from your output snipnet we can see that the timings fluctuate
a lot within a single run.

SCF 1    94.8
    2  1387.5
    3   143.4
    4   264.3

This strongly suggest that you have a network problem or an
over commitment of CPU resources.


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: cp... at googlegroups.com
From: jumin... at gmail.com
Sent by: cp... at googlegroups.com
Date: 04/30/2015 06:32AM
Subject: [CP2K:6436] MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s

Dear  cp2k users and developers,         I run MD at NVT, however, after run about 2000 steps, the job run slowly and slowly. if I restart the job from the slow step point, the job can run fast like at start time.  anyone have the similar problem?         I attach my input. 

 mixed_precision    : F
  ----------------------------------- OT ---------------------------------------
  Step     Update method      Time    Convergence         Total energy    Change  ------------------------------------------------------------------------------     1 OT DIIS     0.15E+00   94.8     0.00003762     -1903.1123236014 -1.90E+03     2 OT DIIS     0.15E+00 1387.5     0.00002286     -1903.1127142782 -3.91E-04     3 OT DIIS     0.15E+00  143.4     0.00001048     -1903.1129615906 -2.47E-04     4 OT DIIS     0.15E+00  264.3     0.00000683     -1903.1130262224 -6.46E-05
  *** SCF run converged in     4 steps ***

  Electronic density on regular grids:      -1312.0000002470       -0.0000002470  Core density on regular grids:             1311.9999997705       -0.0000002295  Total charge density on r-space grids:       -0.0000004765  Total charge density g-space grids:          -0.0000004765


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[attachment "I4h2o.inp" removed by Jürg Hutter/at/UZH]

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