Hi David,
Here are the single gpu benchmarks using Amber version 12.21 on Stampede:
JAC_PRODUCTION_NVE - 23,558 atoms PME
-------------------------------------
1 x K20: | ns/day = 75.53 seconds/ns = 1143.86
JAC_PRODUCTION_NPT - 23,558 atoms PME
-------------------------------------
1 x K20: | ns/day = 60.32 seconds/ns = 1432.42
FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
-------------------------------------------
1 x K20: | ns/day = 20.48 seconds/ns = 4219.73
FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
------------------------------------------
1 x K20: | ns/day = 16.94 seconds/ns = 5099.55
CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
--------------------------------------------
1 x K20: | ns/day = 4.99 seconds/ns = 17308.18
CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
--------------------------------------------
1 x K20: | ns/day = 4.27 seconds/ns = 20229.25
TRPCAGE_PRODUCTION - 304 atoms GB
---------------------------------
1 x K20: | ns/day = 553.86 seconds/ns = 156.00
MYOGLOBIN_PRODUCTION - 2,492 atoms GB
-------------------------------------
1 x K20: | ns/day = 162.44 seconds/ns = 531.89
NUCLEOSOME_PRODUCTION - 25,095 atoms GB
---------------------------------------
1 x K20: | ns/day = 2.92 seconds/ns = 29584.33
Hope this helps,
Parker
-----Original Message-----
From: David Cowburn [mailto:david.cowburn.einstein.yu.edu]
Sent: Thursday, February 13, 2014 11:41 AM
To: amber.ambermd.org
Subject: [AMBER] TACC Stampede AMBER
Does anyone have benchmarks for AMBER-12 on Stampede at TACC? Anticipatory thanks, David .
David Cowburn, PhD DSC, Professor, Depts. of Biochemistry and Physiology & Biophysics Albert Einstein College of Medicine of Yeshiva University
1300 Morris Park Avenue, Bronx, NY 10461
gV: 908 913 0495
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Received on Thu Feb 13 2014 - 10:00:03 PST
