When you run GROMACS in parallel, by default it does domain descomposition, so if your constraints run across the charge groups, SHAKE can not run.
El mar, 20-04-2010 a las 14:49 -0700, Ramachandran G escribió: > Hello gromacs users: > I installed the new version of gromacs and tried to run > 'mdrun_mpi' in parrallel but it gives the error pasted below. > When i switched the constrain from 'shake' to 'lincs' it runs. I > know 'shake' algorithm compilation was done but i don't why > i am getting this error. The error does not arise when i run it in > serial. Any help will be highly appreciated. > > ---------------------------------------------------------------------------------- > Program mdrun_mpi_d, VERSION 4.0.7 > Source code file: constr.c, line: 830 > > Fatal error: > SHAKE is not supported with domain decomposition and constraint that > cross charge group boundaries, use LINCS > ---------------------------------------------------------------------------------------------- > > best, > Rama > -- > 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 -- 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
