Dynamical matrix in LAMMPS with DeepMD potential

[matr1x-1]

Hello,

I am trying to calculate a dynamical matrix with my potential in LAMMPS using the command:

"dynamical_matrix all eskm 0.000001 file dynmat.dat binary no"

However, this gives an error "ERROR: 6-element atomic virial is not supported. Use compute centroid/stress/atom command for 9-element atomic virial. (/home/conda/feedstock_root/build_artifacts/libdeepmd_1698439047902/work/source/lmp/pair_deepmd.cpp:470)".

Strangely, when I do a minimization before it doesn't crash but I get negative eigenvalues, as described here: https://matsci.org/t/why-does-dynamical-matrix-return-negative-values/50729

The solution there was to enable double precision on the GPU.

Has anyone else managed to successfully calculate the dynamical matrix with DeePMD?

Thanks!

[njzjz]

We have fixed this bug in #3133. Please use a newer version.

[matr1x-1]

Thanks for the quick reply! Using a newer version fixed the problem with the 6-element atomic virial. The negative values still persist though. It could be that the model is just not good enough yet.