[CP2K:7866] Re: "Cholesky failed" problems new in cp2k 3.0 and trunk versions
Simiam Ghan
simia... at gmail.com
Wed Aug 17 22:27:02 UTC 2016
Hello,
By removing the redundant basis set declaration I also was able to fix the
Cholesky errors. Just as a comment here - I observed that the calculation
(MD of a box of 64 waters with K+ and Cl- ions) sped up by roughly a factor
of 2 (!) due to this change and so would have saved time had version 3.0
ignored the redundancy by default.
Greetings,
Simiam
On Tuesday, June 28, 2016 at 6:21:11 PM UTC+3, Christian Tuma wrote:
>
> Dear Marcella, dear Jürg,
>
> thank you very much for your swift replies. Indeed, removal of the
> redundant basis set declarations in the input file solved the problem:
>
> ...
> &KIND Au
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q11
> &END KIND
> ...
>
> From this, MD restart files created with version 2.6.2 introduce
> redundancy again:
>
> &KIND Au
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q11
> &BASIS
> ...
> &END BASIS
> &POTENTIAL
> ...
> &END POTENTIAL
> &END KIND
>
> whereas with the trunk version only the potential is repeated in the MD
> restart files:
>
> &KIND Au
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q11
> &POTENTIAL
> ...
> &END POTENTIAL
> &END KIND
>
>
> From this I conclude that one has to be careful when using cp2k 3.0 (or
> trunk) with MD restart files created by older versions of cp2k.
>
>
> Kind regards,
> Christian
>
>
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