[CP2K-user] [CP2K:11588] NEB Calculation Keep Crashing

Alejandro Ramos ar26... at gmail.com
Tue Apr 23 15:24:28 UTC 2019


the number of processors per replica (NPROC_REP 256) seems to high. In
general, NPROC_REP x NUMBER_OF_REPLICA  should be equal to the number of
nodes requested times the number of cores in each node.



El mar., 23 de abr. de 2019 a la(s) 16:45, <kamalpreet... at gmail.com>

> Hi Everyone,
> I am trying to do NEB calculations for my system, but it only runs a
> maximum of 4 steps before it crashes. I am not sure what the error is, it's
> not explaining too much. Any help in resolving this would be highly
> appreciated.
> Thanks,
> Kamal
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