Hello I am running REMD of 53 replica. First I want to equilibrate them.
mpirun -np 106 mdrun_mpi -s topol.tpr -v -multidir REMD[012345678910111213141516171819202122232425262728293031323334353637383940414243444546474849505152] I always received the error message: ---------------------------------------------------------------------------------------- Program mdrun_mpi, VERSION 4.6.5 Source code file: /auto/rcf-proj2/mw1/wangmeng/gromacs-4.6.5/src/gmxlib/main.c, line: 423 Fatal error: The number of nodes (106) is not a multiple of the number of simulations (10) For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- Any one know how to remove this limitation of 10 runs? Thanks! Thomas -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
