[CP2K-user] [CP2K:15117] inconsistent analytical stress tensor in cp2k mpi runs

[Lucas Lodeiro]

Just a thing... It is weird the values of numeric stress tensor. In a cubic
cell as diamond, the stress tensor has to be isotropic, or at least, the
difference on the diagonal terms must be very low and relative to noise and
convergence error. In this case the difference are huge... there is some
problem related with parameters or implementation (more difficult).

El lun, 12 abr 2021 a las 12:28, Severin Sylla (<seve... at gmail.com>)
escribió:

> 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
> entries.
>
> Kind Regards,
> Severin
>
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