X10DRG-HT benchmark with Amber16 and 2 P40 Nvidia GPU

dhenzjhen

Member
Sep 14, 2016
38
55
18
San Jose, California
System configurations used for the testing:
Motherboard: X10DRG-HT 1.02
BIOS: 7/20/16
CPU: E5-2667 v3 @ 3.20GHz x 2
MEM: 8GB SK Hynix x 8
GPU: Nvidia Tesla P40 x 2 (CPU2 slot 4 location)
OS: Centos 7.2 64 bit
Driver: Nvidia 367.44
Cuda Toolkit: 8.0.44
MPI: MPICH-3.0
Compiler: GCC version 4.8.5
Benchmark: Amber16 + latest update

Myoglobin

| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 29000 steps:
| Elapsed(s) = 10.74 Per Step(ms) = 0.37
| ns/day = 466.62 seconds/ns = 185.16
|
| Average timings for all steps:
| Elapsed(s) = 11.14 Per Step(ms) = 0.37
| ns/day = 465.51 seconds/ns = 185.60
| -----------------------------------------------------

Nucleosome
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 600 steps:
| Elapsed(s) = 8.93 Per Step(ms) = 14.88
| ns/day = 11.62 seconds/ns = 7437.98
|
| Average timings for all steps:
| Elapsed(s) = 11.95 Per Step(ms) = 14.93
| ns/day = 11.57 seconds/ns = 7466.43
| -----------------------------------------------------

TRPCage
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 95000 steps:
| Elapsed(s) = 18.70 Per Step(ms) = 0.20
| ns/day = 877.74 seconds/ns = 98.44
|
| Average timings for all steps:
| Elapsed(s) = 78.94 Per Step(ms) = 0.20
| ns/day = 875.64 seconds/ns = 98.67
| -----------------------------------------------------

Cellulose_production_NPT
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 0 steps:
| Elapsed(s) = 0.00 Per Step(ms) = Infinity
| ns/day = 0.00 seconds/ns = Infinity
|
| Average timings for all steps:
| Elapsed(s) = 78.95 Per Step(ms) = 9.87
| ns/day = 17.51 seconds/ns = 4934.55
| -----------------------------------------------------

Cellulose_production_NVE
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 0 steps:
| Elapsed(s) = 0.00 Per Step(ms) = Infinity
| ns/day = 0.00 seconds/ns = Infinity
|
| Average timings for all steps:
| Elapsed(s) = 78.96 Per Step(ms) = 9.87
| ns/day = 17.51 seconds/ns = 4934.97
| -----------------------------------------------------

FactorIX_production_NPT
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 9000 steps:
| Elapsed(s) = 20.32 Per Step(ms) = 2.26
| ns/day = 76.52 seconds/ns = 1129.11
|
| Average timings for all steps:
| Elapsed(s) = 22.62 Per Step(ms) = 2.26
| ns/day = 76.38 seconds/ns = 1131.15
| -----------------------------------------------------

FactorIX_production_NVE
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 9000 steps:
| Elapsed(s) = 18.88 Per Step(ms) = 2.10
| ns/day = 82.36 seconds/ns = 1049.04
|
| Average timings for all steps:
| Elapsed(s) = 21.03 Per Step(ms) = 2.10
| ns/day = 82.18 seconds/ns = 1051.30
| -----------------------------------------------------

JAC_production_NPT
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 67500 steps:
| Elapsed(s) = 45.05 Per Step(ms) = 0.67
| ns/day = 258.90 seconds/ns = 333.72
|
| Average timings for all steps:
| Elapsed(s) = 167.08 Per Step(ms) = 0.67
| ns/day = 258.56 seconds/ns = 334.16
| -----------------------------------------------------

JAC_production_NPT_4fs
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 72500 steps:
| Elapsed(s) = 49.58 Per Step(ms) = 0.68
| ns/day = 505.37 seconds/ns = 170.96
|
| Average timings for all steps:
| Elapsed(s) = 171.37 Per Step(ms) = 0.69
| ns/day = 504.18 seconds/ns = 171.37
| -----------------------------------------------------

JAC_production_NVE
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 50000 steps:
| Elapsed(s) = 30.44 Per Step(ms) = 0.61
| ns/day = 283.87 seconds/ns = 304.37
|
| Average timings for all steps:
| Elapsed(s) = 151.96 Per Step(ms) = 0.61
| ns/day = 284.29 seconds/ns = 303.92
| -----------------------------------------------------

JAC_production_NVE_4fs
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 57500 steps:
| Elapsed(s) = 36.81 Per Step(ms) = 0.64
| ns/day = 539.83 seconds/ns = 160.05
|
| Average timings for all steps:
| Elapsed(s) = 160.01 Per Step(ms) = 0.64
| ns/day = 539.95 seconds/ns = 160.01
| -----------------------------------------------------

STMV_production_NPT_4fs
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 1000 steps:
| Elapsed(s) = 31.24 Per Step(ms) = 31.24
| ns/day = 11.06 seconds/ns = 7809.32
|
| Average timings for all steps:
| Elapsed(s) = 124.47 Per Step(ms) = 31.12
| ns/day = 11.11 seconds/ns = 7779.52
| -----------------------------------------------------


More infos about amber16 benchmarks:
AMBER GPU Benchmarks
NVIDIA Pascal GP100 GPU Benchmarks Unveiled - Tesla P100 Is The Fastest Graphics Card Ever Created For Hyperscale Computing
 
  • Like
Reactions: Patrick