[gmx-users] Gromacs Benchmarks for NVIDIA GeForce RTX 2080

[Jason Hogrefe]

Hi Benson,

Thanks for your reply. In regards to our system, we chose the Silver 4114 as a general starting point for our system. At some point we’d like to benchmark higher end CPUs to specifically show the scaling impact of core count/core speed for Gromacs since it’s quite dependent on CPU as well as GPU. We chose the RTX 2080 for the GPU because it was new at the time.

Best regards,

Jason H

________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se on behalf of Benson Muite <benson_muite at emailplus.org>
Sent: Thursday, April 18, 2019 10:37 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] Gromacs Benchmarks for NVIDIA GeForce RTX 2080

[EXTERNAL]

Dear Jason,

This is nice. How did you choose what to run and what hardware to use?

Regards,

Benson

On 4/18/19 7:20 PM, Jason Hogrefe 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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