Thanks, Pall, I thought more threads will make the simulation faster. Is it not the case for Gromacs?
I have tried to change the values. The file is provided here, https://drive.google.com/a/rug.nl/file/d/0B-VoMAn-UrjYeko4d1VwUURCb00/view?usp=sharing . The command line is "gmx_mpi_d mdrun -s PE_pro_50s_npt5.tpr -v -deffnm PE_pro_50s_npt5 -ntomp 1 -npme 18 -ntomp_pme 1 -nsteps 500 -pin on -dlb yes -notunepme". The performance is slower than before before and the imbalance is still high. I don't know what it means. Thanks in advance. Best, Jing -- Jing Li PhD student FMNS, University of Groningen Room 5115.0309, Nijenborg 4, Groningen The Netherlands -- 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.
