Ross and others:
I tested the new update on my systems: My machine has 2 Titans. Ran the
MD/PME under NVT and NPT conditions on both GPUs simultaneously using the
same input four times. Results are perfectly reproducible over 100,000
steps. The system size: 335968 atoms (A protein-protein complex of three
large multi-domain protein trimer in water)
GPU-1 (NVT)
test1.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
test2.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
test3.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
test4.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
GPU-2 (NVT)
test1.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
test2.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
test3.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
test4.out: Etot = -802324.4629 EKtot = 212768.3281 EPtot
= -1015092.7910
The results are perfectly reproducible under NPT conditions also (not
shown). Also, I do not see any performance degradation on latest driver. I
get 7.4 ns/day under NVT on this system which is similar on previous
drivers.
I have not tested any benchmark data as this might have been done
extensively by AMBER/NVIDIA team.
My TITAN card: ASUS GTXTITAN-6GD5
Finally, I SEE a return on my investment on TITAN cards.
Sincere thanks to the hardwork by AMBER/NVIDIA team.
Divi
-----Original Message-----
From: Ross Walker
Sent: Tuesday, August 06, 2013 1:41 PM
To: AMBER Mailing List
Subject: [AMBER] GTX-Titan / GTX780 Fix
Dear All,
NVIDIA has just released an updated driver that is designed to address the
issues seen with GTX-Titan and GTX-780 cards. This has been tested
extensively in house but has yet to be fully tested publicly. I would
encourage those of you with GTX-Titan and GTX-780 cards to try installing
this driver and see if it addresses the issues you have been seeing with
those cards. I'd be interested in your feedback and also reports of
performance.
The driver is here:
http://www.nvidia.com/object/linux-display-amd64-325.15-driver.html
I recommend using the CUDA 5.0 toolkit. A patch for CUDA 5.5 with AMBER 12
will be coming shortly.
For those who want a test suite to use the following is useful:
https://dl.dropboxusercontent.com/u/708185/AMBER_780_Validation.tar.gz
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Associate Research Professor |
| San Diego Supercomputer Center |
| Adjunct Associate Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
---------------------------------------------------------
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Received on Wed Aug 07 2013 - 18:00:02 PDT
