I used the command "mdrun_mpi -v -deffnm test" to run the .tpr file and find some new information in my log file:
GPU timings ----------------------------------------------------------------------------- Computing: Count Wall t (s) ms/step % ----------------------------------------------------------------------------- Pair list H2D 501 0.364 0.726 0.4 X / q H2D 20001 4.153 0.208 4.5 Nonbonded F kernel 18800 77.657 4.131 84.5 Nonbonded F+ene k. 700 4.060 5.800 4.4 Nonbonded F+prune k. 400 2.121 5.303 2.3 Nonbonded F+ene+prune k. 101 0.717 7.103 0.8 F D2H 20001 2.873 0.144 3.1 ----------------------------------------------------------------------------- Total 91.946 4.597 100.0 ----------------------------------------------------------------------------- Force evaluation time GPU/CPU: 4.597 ms/5.245 ms = 0.876. But I used to use the some command and didn't appear such information.Does anyone know why? I also find that the time consuming of Nonbonded F kernel is 77.657s but the time consuming of force is only 55.263s.Does the force item include non-bonded force?If it was true,why the Nonbonded F kernel takes more time than the force ? xiexiao...@sjtu.edu.cn -- 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.
