[CP2K:10438] A problem with Powell optimization

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jun 25 07:55:41 UTC 2018


yes, there are still some issues with the gfortran 8.1 compiler.
The latest supported version is 7.3


Juerg Hutter 
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: Anton Kudelin 
Sent by: cp... at googlegroups.com
Date: 06/20/2018 04:38PM
Subject: [CP2K:10438] A problem with Powell optimization

Hi all, 

I found that ACCURACY>=0.25 causes the program error "Attempt to close the default output unit number 6" in tests ATOM/regtest-pseudo/{C_nlcc_3.inp, C-HF-q4.inp, O-PBE0-q6.inp}. This error in not critical for me, but I guess it should be reported. I use cp2k 6.1 compiled with gcc 8.1 and -O2 as the highest optimization level.

Best Regards,
Anton K.

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