[CP2K:4528] Energy difference across different versions of cp2k

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Aug 7 07:42:47 UTC 2013


the changes I remember are to the default of REL_CUTOFF, as
Florian said, and the default FFT Library.
Check the sizes of the Grids.



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
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CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Samuel Lamphier 
Sent by: cp... at googlegroups.com
Date: 08/05/2013 05:45PM
Subject: [CP2K:4528] Energy difference across different versions of cp2k


I have a file of Silica with a CO2 molecule, I have ran the same file across 3 versions of cp2k and each yielded different energies. I am wondering if someone can shed some light on this.

Version 2.2.275 yields an energy of -7256.2240584424
Version 2.3       yields an energy of -7256.0978611087
Version 2.4       yields an energy of -7256.1817346011

How can the same input file yield different energies? Which is correct? Also, if you take the restart file from one version and run it in another version, you get the opposite energies, i.e. running 2.3 in 2.2.275 yields the energy of 2.2.275 and running 2.2.275 in 2.3 yields the energy of 2.3.

Thank you for your input,
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