[gmx-users] A bug for MPI of GROMACS?

[wuxiao]

Dear users, 

  Recently, I encounter a very strange thing while perfoming MD using GROMACS. With the same minimization parameters, mdrun can generate different configuration in parallel way or not. It seems that the former one leads to obvious exploding of the configuration into parts whereas the latter one can obtain a reasonable configuration. Noted that the system is a polymer (dendrimer) without pbc. I wonder if this is a bug for MPI of GROMACS. Could you give me some hints? Thanks a lot for your attention!

 

Best regards,

Chaofu Wu, Dr.

 

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