Dear users/developers,
I'm experiencing a performance issue with pmemd.cuda over a EVGA GTX680 4GB. The GPU worked fine until this summer, then I started experiencing very low performance in running MDs. I tried to recompile Amber (all updated are installed), reinstall drivers and so on, but nothing changed. The strange thing is that the card passes the GPU_Validation_Test (
https://dl.dropboxusercontent.com/u/708185/GPU_Validation_Test.tar.gz), obtaining identical results with all 20 tests, taking the same time as it did almost one year ago:
nov 12 2014
| ns/day = 76.65 seconds/ns = 1127.26
| -----------------------------------------------------
| Setup CPU time: 0.28 seconds
| NonSetup CPU time: 1125.99 seconds
| Total CPU time: 1126.27 seconds 0.31 hours
| Setup wall time: 0 seconds
| NonSetup wall time: 1128 seconds
| Total wall time: 1128 seconds 0.31 hours
sept 22 2015
| ns/day = 76.56 seconds/ns = 1128.57
| -----------------------------------------------------
| Setup CPU time: 0.42 seconds
| NonSetup CPU time: 1127.14 seconds
| Total CPU time: 1127.56 seconds 0.31 hours
| Setup wall time: 1 seconds
| NonSetup wall time: 1129 seconds
| Total wall time: 1130 seconds 0.31 hours
However, when I try it on my examples, I observe that it has about 1/10 of the performance it use to have:
feb 4 2015 3Z1A_complex_wat.equil3.out
| ns/day = 83.41 seconds/ns = 1035.90
| -----------------------------------------------------
| Setup CPU time: 0.33 seconds
| NonSetup CPU time: 102.64 seconds
| Total CPU time: 102.97 seconds 0.03 hours
| Setup wall time: 0 seconds
| NonSetup wall time: 104 seconds
| Total wall time: 104 seconds 0.03 hours
set 22 16:08 3Z1A_complex_wat.equil3.out
| ns/day = 7.03 seconds/ns = 12296.33
| -----------------------------------------------------
| Setup CPU time: 0.34 seconds
| NonSetup CPU time: 1228.39 seconds
| Total CPU time: 1228.73 seconds 0.34 hours
| Setup wall time: 0 seconds
| NonSetup wall time: 1230 seconds
| Total wall time: 1230 seconds 0.34 hours
I've tried it in different calculations (minimizations, MDs with or without restraints, aMD and so on) and I always experienced the same 1/10 of performance. Actually, I don't remember if the card started behaving like this after some software update, but my other machine which has same OS, same amber version, same NVIDIA driver version and mounts a Titan black card works as usual.
Does anyone has an idea on what can be causing this problem?
Thank you
Alessandro
--
Alessandro Contini, PhD
DISFARM - Sezione di Chimica Generale e Organica "Alessandro Marchesini"
Università degli Studi di Milano
Via Venezian, 21 20133 Milano
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini.unimi.it
skype alessandrocontini
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Received on Tue Sep 22 2015 - 07:30:03 PDT
