On Sat, Apr 27, 2019, Lucas Bandeira wrote:
>
>I am simulating a system of a gold electrode and an aqueous CsCl solution
>over it. I have tried to perform a simulation in a NpT ensemble, but the
>following error appeared:
>
>mpirun detected that one or more processes exited with non-zero status,
First: look at the output file: does it give any indication of what the
error is? You might try running with the serial code instead, to see if
the answer has anything to do with parallelism.
>I think the problem to perform a NpT simulation in this kind of system is
>that the gold electrode loses its arranged structure.
If that is that problem, you will probably need to add restraints to the
"electrode" part of the system.
...good luck....dac
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Received on Sun Apr 28 2019 - 10:00:03 PDT
