Hi Gromacs Users,
I got an time accounting table from a single run. Can anyone give me any advice on how to further increase performance? R E A L C Y C L E A N D T I M E A C C O U N T I N G On 16 MPI ranks, each using 8 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Nodes Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 16 8 10001 42.603 14723.278 3.3 DD comm. load 16 8 2001 0.034 11.807 0.0 Neighbor search 16 8 10001 50.194 17346.533 3.9 Comm. coord. 16 8 190000 33.143 11454.105 2.6 Force 16 8 200001 530.787 183435.628 41.7 Wait + Comm. F 16 8 200001 30.357 10491.253 2.4 PME mesh 16 8 200001 491.803 169963.077 38.7 NB X/F buffer ops. 16 8 580001 12.216 4221.874 1.0 Write traj. 16 8 4 0.081 28.145 0.0 Update 16 8 200001 5.612 1939.518 0.4 Constraints 16 8 200001 67.633 23373.282 5.3 Comm. energies 16 8 20001 2.636 910.895 0.2 Rest 4.649 1606.573 0.4 ----------------------------------------------------------------------------- Total 1271.748 439505.968 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 16 8 400002 135.738 46909.937 10.7 PME spread/gather 16 8 400002 119.991 41467.827 9.4 PME 3D-FFT 16 8 400002 59.470 20552.340 4.7 PME 3D-FFT Comm. 16 8 800004 170.363 58876.121 13.4 PME solve Elec 16 8 200001 5.465 1888.524 0.4 ----------------------------------------------------------------------------- Thank you. Yunlong Davis Yunlong Liu BCMB - First Year PhD Candidate School of Medicine The Johns Hopkins University E-mail: yliu...@jhmi.edu<mailto:yliu...@jhmi.edu> -- 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.