[CP2K-user] inconsistent analytical stress tensor in cp2k mpi runs

Severin Sylla seve... at gmail.com
Mon Apr 12 15:28:26 UTC 2021

Dear cp2k community,

I am calculating the analytical stress tensor of a cubic diamond 3x3x3
supercell using the popt/psmp version of cp2k.
I observe that the diagonal elements of the analytical stress tensor depend
on the number of mpi processes. Only when running cp2k with one single mpi
task, the analytical stress tensor roughly agrees with the numerical one.
I encountered this issue with cp2k 8.1 + openmpi 4.0 (compiled with gcc
9.2), and also with intel mpi 2018.3 (intel compiler suite 18.0).

Any suggestions on how to fix/avoid this inconsistency would be
appreciated. Thanks!

In the attachment, you can find the input file, an example of an output
file, and the computed diagonal elements of the stress tensor for different
number of mpi processes. The problem does not affect the off-diagonal

Kind Regards,
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#no. of mpi processes,	sigma_xx[GPa],	sigma_yy[GPa],	sigma_zz[GPa]
1   7.53150793685E-02	7.53151564596E-02	7.53151910798E-02
2   1.63976436219E-01	1.63976514203E-01	1.63976549382E-01
4   3.41299316516E-01	3.41299395659E-01	3.41299431171E-01
10  8.73268114771E-01	8.73268194762E-01	8.73268230413E-01
20  1.75988285103E+00	1.75988293119E+00	1.75988296700E+00

numerical stress tensor:

    5.77309220724E-02	9.45089923945E-02	7.37528216119E-02

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