[CP2K-user] A single point calculation fails in a vibrational analysis

Torstein Fjermestad tfjer... at gmail.com
Sat Feb 15 15:56:38 UTC 2020

They are parallelized in six groups. 
each group run on 144 cores (NPROC_REP  144)

lørdag 15. februar 2020 16.29.26 UTC+1 skrev Stephen Vicchio følgende:
> Thanks for sharing some of your insights/problems! I am curious as well. 
> Also, do the 1735 single point calculations run simultaneously 
> (parallelized)? Or are they performed sequentially (in series)?
> Stephen 
> On Saturday, February 15, 2020 at 10:27:10 AM UTC-5, Matt W wrote:
>> Maybe printing forces leads to you running out of disk space or a similar 
>> file system problem? It won't be affecting the actual calculation.
>> Matt
>> On Saturday, February 15, 2020 at 3:16:13 PM UTC, Torstein Fjermestad 
>> wrote:
>>> Just a small update:
>>> The vibrational analysis calculation completed successfully when I 
>>> changed the section parameter of &FORCES in the &PRINT section of 
>>> &FORCE_EVAL from ON to SILENT. This was the only thing that changed. Here 
>>> is the output of the "diff" command on the two input files:
>>> <      &FORCES  ON
>>> ---
>>> >      &FORCES  SILENT
>>> This was surprising to me because I thought the &PRINT section 
>>> determined what is printed and had no influence on the outcome of the 
>>> calculation. Could it be a bug? I have been using CP2K version 7.0 
>>> the output of the command cp2k.popt -v:
>>>  CP2K version 7.0 (Development Version)
>>>  SVN source code revision
>>>  cp2kflags: fftw3 parallel mpi3 scalapack libderiv_max_am1=4 
>>> libint_max_am=5 mkl
>>> Regards,
>>> Torstein
>>> fredag 14. februar 2020 11.45.34 UTC+1 skrev Torstein Fjermestad 
>>> følgende:
>>>> Dear all, 
>>>> I started a vibrational analysis calculation on a system that consists 
>>>> of 289 atoms, and therefore 2*3*289+1 = 1735 single point calculations are 
>>>> necessary to complete the vibrational analysis (The input file is 
>>>> attached). After having completed 708 single point calculations, the 
>>>> vibrational analysis stopped because one single point calculation failed.
>>>> The error message I got was the following:
>>>> "Cholesky decomposition failed. Matrix ill conditioned ?"
>>>> While this isolated problem seems to have a straight-forward solution 
>>>> (for instance by following the advice provided here: 
>>>> https://www.cp2k.org/faq:cholesky_decomp_failed), it seems to be a bit 
>>>> more complicated in the context of a vibrational analysis. 
>>>> There are two reasons why I think it would be more complicated. These 
>>>> are the following:
>>>>    1. The geometry for which the energy calculation failed is not 
>>>>    printed (at least I cannot see it). Only the geometries for which the 
>>>>    energy converged are printed. This makes it difficult (impossible) to 
>>>>    troubleshoot the problem of why the energy calculation of that structure 
>>>>    failed. Is it possible to change the print settings such that the structure 
>>>>    is printed before the energy calculation starts?
>>>>    2. Suppose that I will be able to compute the energy for the 
>>>>    particular geometry. Is it then possible to restart the vibrational 
>>>>    analysis from the point where it failed, or do I have to start all over 
>>>>    again from the beginning? 
>>>> The input file and the output file with the error message are attached. 
>>>> Thanks a lot for your help. 
>>>> Regards,
>>>> Torstein Fjermestad
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