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

Matt W mattwa... at gmail.com
Sat Feb 15 15:27:10 UTC 2020

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.


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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