Chaofu, 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"?
Vitaly > > 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: cha...@univer.kharkov.ua,vvcha...@gmail.com skype: vvchaban, cell.: +38-097-8259698 http://www-rmn.univer.kharkov.ua/chaban.html =================================== !!! Looking for a postdoctoral position !!! =================================== _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
