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

Vitaly V. Chaban vvchaban at gmail.com
Tue Aug 11 11:30:14 CEST 2009


What implementation of mdrun do you use? What system concretely do you
energy-minimize? What do you mean by saying "exploding of the
configuration into parts"?


> 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!

Vitaly V. Chaban, Ph.D. (ABD)
School of Chemistry
V.N. Karazin Kharkiv National University
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua,vvchaban at gmail.com
skype: vvchaban, cell.: +38-097-8259698
!!! Looking for a postdoctoral position !!!

More information about the gromacs.org_gmx-users mailing list