NEB Calculation Keep Crashing

[kamalpreet...@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 

[Alejandro Ramos]

Hi,

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.

Regards,

Alejandro.

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[kamalpreet...@gmail.com]

Thank you for your response Alejandro. I have tried lowering the NPROC_REP and also tried increasing the number of nodes and cores I ask for. It doesn't seem to help. In fact, it seems to crash even faster.

On Tuesday, 23 April 2019 11:24:43 UTC-4, Alejandro Ramos wrote:

Hi,

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.

Regards,

Alejandro.

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

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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