[gmx-users] Gromacs Benchmarks for NVIDIA GeForce RTX 2080
Szilárd Páll
pall.szilard at gmail.com
Wed Apr 24 12:55:10 CEST 2019
The benchmark systems are the ones commonly used in GROMACS performance
evaluation
ADH is a 90k/134k system (dodec/cubic) and RNAse is 19k/24k (dodec/cubic)
both setup up with AMBER FF standard setting (referenced can be found on
this admittedly dated page: http://www.gromacs.org/GPU_acceleration)
--
Szilárd
On Thu, Apr 18, 2019 at 8:24 PM Soham Sarkar <soham9038 at gmail.com> wrote:
> Could you please tell me.. how big is your systrm.. How many atoms are
> there?
> Soham
>
> On Thu, 18 Apr 2019, 10:51 pm Jason Hogrefe, <jason.hogrefe at exxactcorp.com
> >
> wrote:
>
> > Dear Gromacs Users,
> >
> > Exxact corporation has conducted benchmarks for Gromacs using NVIDIA RTX
> > 2080 GPUs. We ran them a few months back, but thought the community would
> > be interested in such numbers.
> >
> > System: Exxact TensorEX Gromacs Certified Workstation<
> > https://www.exxactcorp.com/GROMACS-Certified-GPU-Systems>
> > CPU: Intel Xeon Scalable Family Silver 4114 (Skylake) x2
> > GPU: NVIDIA GeForce RTX 2080 x4
> > CUDA: 9.2
> > Gromacs Version: Gromacs 2018.3
> >
> > ==========================================
> > ##### Running ADH Benchmarks #####
> >
> > ----- ADH cubic PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 60.385 ns/day
> > 40 CPUs + [1] 1 x GPU: 70.547 ns/day
> > 40 CPUs + [2] 1 x GPU: 60.444 ns/day
> > 40 CPUs + [3] 1 x GPU: 70.753 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 53.474 ns/day
> > 10 CPUs + [1] 1 x GPU: 44.991 ns/day
> > 10 CPUs + [2] 1 x GPU: 45.034 ns/day
> > 10 CPUs + [3] 1 x GPU: 45.853 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 38.128 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 39.226 ns/day
> >
> > ----- ADH cubic RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 74.364 ns/day
> > 40 CPUs + [1] 1 x GPU: 73.903 ns/day
> > 40 CPUs + [2] 1 x GPU: 74.022 ns/day
> > 40 CPUs + [3] 1 x GPU: 74.105 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 96.189 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 102.489 ns/day
> >
> > ----- ADH cubic vsites PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 132.120 ns/day
> > 40 CPUs + [1] 1 x GPU: 129.414 ns/day
> > 40 CPUs + [2] 1 x GPU: 129.661 ns/day
> > 40 CPUs + [3] 1 x GPU: 133.058 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 108.044 ns/day
> > 10 CPUs + [1] 1 x GPU: 90.935 ns/day
> > 10 CPUs + [2] 1 x GPU: 103.922 ns/day
> > 10 CPUs + [3] 1 x GPU: 95.532 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 75.409 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 86.649 ns/day
> >
> > ----- ADH cubic vsites RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 156.230 ns/day
> > 40 CPUs + [1] 1 x GPU: 155.725 ns/day
> > 40 CPUs + [2] 1 x GPU: 155.798 ns/day
> > 40 CPUs + [3] 1 x GPU: 156.289 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 194.495 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 203.785 ns/day
> >
> > ----- ADH dodec PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 85.505 ns/day
> > 40 CPUs + [1] 1 x GPU: 84.418 ns/day
> > 40 CPUs + [2] 1 x GPU: 84.560 ns/day
> > 40 CPUs + [3] 1 x GPU: 85.463 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 55.158 ns/day
> > 10 CPUs + [1] 1 x GPU: 54.666 ns/day
> > 10 CPUs + [2] 1 x GPU: 49.706 ns/day
> > 10 CPUs + [3] 1 x GPU: 52.324 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 44.456 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 39.953 ns/day
> >
> > ----- ADH dodec RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 77.585 ns/day
> > 40 CPUs + [1] 1 x GPU: 77.924 ns/day
> > 40 CPUs + [2] 1 x GPU: 78.122 ns/day
> > 40 CPUs + [3] 1 x GPU: 78.215 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 102.690 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 112.896 ns/day
> >
> > ----- ADH dodec vsites PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 149.222 ns/day
> > 40 CPUs + [1] 1 x GPU: 148.763 ns/day
> > 40 CPUs + [2] 1 x GPU: 150.029 ns/day
> > 40 CPUs + [3] 1 x GPU: 149.848 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 124.922 ns/day
> > 10 CPUs + [1] 1 x GPU: 108.062 ns/day
> > 10 CPUs + [2] 1 x GPU: 108.633 ns/day
> > 10 CPUs + [3] 1 x GPU: 110.386 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 83.872 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 98.177 ns/day
> >
> > ----- ADH dodec vsites RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 165.883 ns/day
> > 40 CPUs + [1] 1 x GPU: 165.753 ns/day
> > 40 CPUs + [2] 1 x GPU: 165.282 ns/day
> > 40 CPUs + [3] 1 x GPU: 165.279 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 209.722 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 227.262 ns/day
> >
> > ##### Running RNASE Benchmarks #####
> >
> > ----- RNASE cubic PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 254.480 ns/day
> > 40 CPUs + [1] 1 x GPU: 263.490 ns/day
> > 40 CPUs + [2] 1 x GPU: 257.038 ns/day
> > 40 CPUs + [3] 1 x GPU: 261.090 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 195.725 ns/day
> > 10 CPUs + [1] 1 x GPU: 193.187 ns/day
> > 10 CPUs + [2] 1 x GPU: 210.165 ns/day
> > 10 CPUs + [3] 1 x GPU: 213.843 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 111.866 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 126.186 ns/day
> >
> > ----- RNASE cubic RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 150.436 ns/day
> > 40 CPUs + [1] 1 x GPU: 149.031 ns/day
> > 40 CPUs + [2] 1 x GPU: 146.335 ns/day
> > 40 CPUs + [3] 1 x GPU: 148.853 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 241.682 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 301.034 ns/day
> >
> > ----- RNASE dodec PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 272.546 ns/day
> > 40 CPUs + [1] 1 x GPU: 282.214 ns/day
> > 40 CPUs + [2] 1 x GPU: 270.625 ns/day
> > 40 CPUs + [3] 1 x GPU: 275.279 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 248.857 ns/day
> > 10 CPUs + [1] 1 x GPU: 238.144 ns/day
> > 10 CPUs + [2] 1 x GPU: 250.780 ns/day
> > 10 CPUs + [3] 1 x GPU: 253.910 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 114.938 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 129.019 ns/day
> >
> > ----- RNASE dodec RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 149.866 ns/day
> > 40 CPUs + [1] 1 x GPU: 146.679 ns/day
> > 40 CPUs + [2] 1 x GPU: 146.757 ns/day
> > 40 CPUs + [3] 1 x GPU: 149.034 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 242.927 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 313.999 ns/day
> >
> > ----- RNASE dodec vsites PME -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 587.660 ns/day
> > 40 CPUs + [1] 1 x GPU: 589.539 ns/day
> > 40 CPUs + [2] 1 x GPU: 614.706 ns/day
> > 40 CPUs + [3] 1 x GPU: 603.061 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 413.630 ns/day
> > 10 CPUs + [1] 1 x GPU: 504.516 ns/day
> > 10 CPUs + [2] 1 x GPU: 429.247 ns/day
> > 10 CPUs + [3] 1 x GPU: 521.992 ns/day
> > Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 244.953 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 289.134 ns/day
> >
> > ----- RNASE dodec vsites RF -----
> > Sequential Single GPU Run Performance
> > 40 CPUs + [0] 1 x GPU: 310.622 ns/day
> > 40 CPUs + [1] 1 x GPU: 307.186 ns/day
> > 40 CPUs + [2] 1 x GPU: 305.542 ns/day
> > 40 CPUs + [3] 1 x GPU: 308.180 ns/day
> > Multiple Single GPU Run Performance
> > 10 CPUs + [0] 1 x GPU: 10 CPUs + [1] 1 x GPU: 10 CPUs + [2] 1 x GPU:
> 10
> > CPUs + [3] 1 x GPU: Sequential Multi GPU Run Performance
> > 40 CPUs + [0,1] 2 x GPU: 486.990 ns/day
> > 40 CPUs + [0,1,2,3] 4 x GPU: 591.463 ns/day
> >
> > Benchmark Complete
> > =============================================================
> >
> > Best regards,
> >
> > Jason H.
> >
> > --
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