My Community

Good morning,

I am currently trying to test a MLFF for some NEB calculations. I can specify any values (train, select, run,...) to ML_MODE and it is not recognized.

I am using these modules:

module load flavor/vasp/vtst flavor/hdf5/parallel gnu/11 mpi/openmpi/4 openblas/0.3.23 lapack/netlib/3.11.0 fftw3/vanilla/3.3.10 scalapack/netlib/2.2.0 hdf5/1.14.0 vasp/6.4.0

Which load without any conflicts. I also tested it in vanilla (only module load vasp/6.4.0) or with depretacted tag ML_ISTART, same issue.

Note that the same procedure works for version 6.4.2, but only in vanilla.

Maybe did I miss something regarding this specific version ?

Thanks in advance for your help !

Dear Maxime Legrand,

The issue is due to the MLFF part in vasp.
There have been some changes in the MLFF part of vasp after 6.4.0 as pointed out on our known issues page.
You might also read following forum post regard this issue:
https://www.vasp.at/forum/viewtopic.php?p=31139#p31139

Dear Merzuk,

I couldn't figure out in which section of known issues it was located. Nevertheless, should I simply use a newer version of VASP in order to get rid of this issue ?

Thanks,

Yes, please use a more recent version of vasp, since there corresponding code path has changed after 6.4.0.