Dear all, when I run a single free energy simulation i noticed that there is a loss of performace with respect to the normal MD
free_energy = yes init_lambda = 0.9 delta_lambda = 0.0 couple-moltype = Protein_Chain_P couple-lambda0 = vdw-q couple-lambda0 = none couple-intramol= yes Average load imbalance: 16.3 % Part of the total run time spent waiting due to load imbalance: 12.2 % Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X0 % Time: 1852.712 1852.712 100.0 free_energy = no Average load imbalance: 2.7 % Part of the total run time spent waiting due to load imbalance: 1.7 % Time: 127.394 127.394 100.0 It seems that the loss of performace is due in part to in the load imbalance in the domain decomposition, however I tried to change these keywords without benefit Any comment is welcome. Thanks -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
