Hi,
I'm seeing MD simulation running a lot slower with the sd integrator than with md - ca. 10 vs. 30 ns/day for my 47000 atom system. I found no documented indication that this should be the case. Timings and logs pasted in below - wall time seems to be accumulating up in Update and Rest, adding up to >60% of total. The effect is still there without GPU, ca. 40% slowdown when switching from group to Verlet with the SD integrator System: Xeon E5-1620, 1x GTX 680, gromacs 4.6-beta3-dev-20130107-e66851a-unknown, GCC 4.4.6 and 4.7.0 I didn't file a bug report yet as I don't have much variety of testing conditions available right now, I hope someone else has a moment to try to reproduce? Timings: cpu (ns/day) sd / verlet: 6 sd / group: 10 md / verlet: 9.2 md / group: 11.4 gpu (ns/day) sd / verlet: 11 md / verlet: 29.8 **************MD integrator, GPU / verlet M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 1244.988096 11204.893 0.1 NxN QSTab Elec. + VdW [F] 194846.615488 7988711.235 91.9 NxN QSTab Elec. + VdW [V&F] 2009.923008 118585.457 1.4 1,4 nonbonded interactions 31.616322 2845.469 0.0 Calc Weights 703.010574 25308.381 0.3 Spread Q Bspline 14997.558912 29995.118 0.3 Gather F Bspline 14997.558912 89985.353 1.0 3D-FFT 47658.567884 381268.543 4.4 Solve PME 20.580896 1317.177 0.0 Shift-X 9.418458 56.511 0.0 Angles 21.879375 3675.735 0.0 Propers 48.599718 11129.335 0.1 Virial 23.498403 422.971 0.0 Stop-CM 2.436616 24.366 0.0 Calc-Ekin 93.809716 2532.862 0.0 Lincs 12.147284 728.837 0.0 Lincs-Mat 131.328750 525.315 0.0 Constraint-V 246.633614 1973.069 0.0 Constraint-Vir 23.486379 563.673 0.0 Settle 74.129451 23943.813 0.3 ----------------------------------------------------------------------------- Total 8694798.114 100.0 ----------------------------------------------------------------------------- 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 Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Neighbor search 1 8 201 0.944 27.206 3.3 Launch GPU ops. 1 8 5001 0.371 10.690 1.3 Force 1 8 5001 2.185 62.987 7.7 PME mesh 1 8 5001 15.033 433.441 52.9 Wait GPU local 1 8 5001 1.551 44.719 5.5 NB X/F buffer ops. 1 8 9801 0.538 15.499 1.9 Write traj. 1 8 2 0.725 20.912 2.6 Update 1 8 5001 2.318 66.826 8.2 Constraints 1 8 5001 2.898 83.551 10.2 Rest 1 1.832 52.828 6.5 ----------------------------------------------------------------------------- Total 1 28.394 818.659 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME spread/gather 1 8 10002 8.745 252.144 30.8 PME 3D-FFT 1 8 10002 5.392 155.458 19.0 PME solve 1 8 5001 0.869 25.069 3.1 ----------------------------------------------------------------------------- GPU timings ----------------------------------------------------------------------------- Computing: Count Wall t (s) ms/step % ----------------------------------------------------------------------------- Pair list H2D 201 0.080 0.397 0.4 X / q H2D 5001 0.698 0.140 3.7 Nonbonded F kernel 4400 14.856 3.376 79.1 Nonbonded F+ene k. 400 1.667 4.167 8.9 Nonbonded F+prune k. 100 0.441 4.407 2.3 Nonbonded F+ene+prune k. 101 0.535 5.300 2.9 F D2H 5001 0.501 0.100 2.7 ----------------------------------------------------------------------------- Total 18.778 3.755 100.0 ----------------------------------------------------------------------------- Force evaluation time GPU/CPU: 3.755 ms/3.443 ms = 1.091 For optimal performance this ratio should be close to 1! Core t (s) Wall t (s) (%) Time: 221.730 28.394 780.9 (ns/day) (hour/ns) Performance: 30.435 0.789 *****************SD integrator, GPU / verlet M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 1254.604928 11291.444 0.1 NxN QSTab Elec. + VdW [F] 197273.059584 8088195.443 91.6 NxN QSTab Elec. + VdW [V&F] 2010.150784 118598.896 1.3 1,4 nonbonded interactions 31.616322 2845.469 0.0 Calc Weights 703.010574 25308.381 0.3 Spread Q Bspline 14997.558912 29995.118 0.3 Gather F Bspline 14997.558912 89985.353 1.0 3D-FFT 47473.892284 379791.138 4.3 Solve PME 20.488896 1311.289 0.0 Shift-X 9.418458 56.511 0.0 Angles 21.879375 3675.735 0.0 Propers 48.599718 11129.335 0.1 Virial 23.498403 422.971 0.0 Update 234.336858 7264.443 0.1 Stop-CM 2.436616 24.366 0.0 Calc-Ekin 93.809716 2532.862 0.0 Lincs 24.289712 1457.383 0.0 Lincs-Mat 262.605000 1050.420 0.0 Constraint-V 246.633614 1973.069 0.0 Constraint-Vir 23.486379 563.673 0.0 Settle 148.229268 47878.054 0.5 ----------------------------------------------------------------------------- Total 8825351.354 100.0 ----------------------------------------------------------------------------- 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 Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Neighbor search 1 8 201 0.945 27.212 1.2 Launch GPU ops. 1 8 5001 0.384 11.069 0.5 Force 1 8 5001 2.180 62.791 2.7 PME mesh 1 8 5001 15.029 432.967 18.5 Wait GPU local 1 8 5001 3.327 95.844 4.1 NB X/F buffer ops. 1 8 9801 0.542 15.628 0.7 Write traj. 1 8 2 0.749 21.582 0.9 Update 1 8 5001 28.044 807.908 34.5 Constraints 1 8 10002 5.562 160.243 6.8 Rest 1 24.488 705.458 30.1 ----------------------------------------------------------------------------- Total 1 81.250 2340.701 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME spread/gather 1 8 10002 8.769 252.615 10.8 PME 3D-FFT 1 8 10002 5.367 154.630 6.6 PME solve 1 8 5001 0.865 24.910 1.1 ----------------------------------------------------------------------------- GPU timings ----------------------------------------------------------------------------- Computing: Count Wall t (s) ms/step % ----------------------------------------------------------------------------- Pair list H2D 201 0.080 0.398 0.4 X / q H2D 5001 0.699 0.140 3.4 Nonbonded F kernel 4400 16.271 3.698 79.6 Nonbonded F+ene k. 400 1.827 4.568 8.9 Nonbonded F+prune k. 100 0.482 4.816 2.4 Nonbonded F+ene+prune k. 101 0.584 5.787 2.9 F D2H 5001 0.505 0.101 2.5 ----------------------------------------------------------------------------- Total 20.448 4.089 100.0 ----------------------------------------------------------------------------- Force evaluation time GPU/CPU: 4.089 ms/3.441 ms = 1.188 For optimal performance this ratio should be close to 1! Core t (s) Wall t (s) (%) Time: 643.440 81.250 791.9 (ns/day) (hour/ns) Performance: 10.636 2.256 -- 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
