[gmx-users] a bug for mpi mdrun?

[wuxiao]

Dear gmx users,

  By trials, I find a strange thing: After some energy minimizations (EM) in parallel, steep and cg, the system would explode into parts unexpectedly(between parts, long distance does not facilitate formation of covalent bonds as should); However, while running EM not in parallel, the system seem to behave properly. Could you explain it? Thank you very much for any reply.

 

Best regards,

Chaofu Wu, Dr.

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