Hello,
I have run 4x serial CUDA in parallel on our new server for
GB/nucleosome nstlim=100000 overnight
CentOS-5 2.6.18-348.6.1.el5 / kmod-nvidia-319.23-1.el5.elrepo.x86_64.
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.1
|
| 08/17/2012
|
| Implementation by:
| Ross C. Walker (SDSC)
| Scott Le Grand (nVIDIA)
| Duncan Poole (nVIDIA)
|
| CAUTION: The CUDA code is currently experimental.
| You use it at your own risk. Be sure to
| check ALL results carefully.
|
| Precision model in use:
| [SPFP] - Mixed Single/Double/Fixed Point Precision.
| (Default)
|
|--------------------------------------------------------
...
|------------------- GPU DEVICE INFO --------------------
|
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: GeForce GTX TITAN
| CUDA Device Global Mem Size: 6143 MB
| CUDA Device Num Multiprocessors: 14
| CUDA Device Core Freq: 0.88 GHz
|
|--------------------------------------------------------
All 4 runs completed without errors and the outputed crd/rst are identicals.
The mdout are identicals except the time values and filenames used.
The only strange output is for device #2:
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 0 steps:
| Elapsed(s) = 0.00 Per Step(ms) = +Infinity
| ns/day = 0.00 seconds/ns = +Infinity
|
instead of for the other 3:
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 200 steps:
| Elapsed(s) = 10.76 Per Step(ms) = 53.81
| ns/day = 3.21 seconds/ns = 26903.16
|
| Average timings for all steps:
| Elapsed(s) = 5284.20 Per Step(ms) = 52.84
| ns/day = 3.27 seconds/ns = 26420.99
| -----------------------------------------------------
[tru.margy nucleosome]$ grep -A2 'Average timings for all steps' mdout.1GTXTITAN.?
mdout.1GTXTITAN.0:| Average timings for all steps:
mdout.1GTXTITAN.0-| Elapsed(s) = 5284.20 Per Step(ms) = 52.84
mdout.1GTXTITAN.0-| ns/day = 3.27 seconds/ns = 26420.99
--
mdout.1GTXTITAN.1:| Average timings for all steps:
mdout.1GTXTITAN.1-| Elapsed(s) = 5152.96 Per Step(ms) = 51.53
mdout.1GTXTITAN.1-| ns/day = 3.35 seconds/ns = 25764.78
--
mdout.1GTXTITAN.2:| Average timings for all steps:
mdout.1GTXTITAN.2-| Elapsed(s) = 5217.24 Per Step(ms) = 52.17
mdout.1GTXTITAN.2-| ns/day = 3.31 seconds/ns = 26086.21
--
mdout.1GTXTITAN.3:| Average timings for all steps:
mdout.1GTXTITAN.3-| Elapsed(s) = 5041.13 Per Step(ms) = 50.41
mdout.1GTXTITAN.3-| ns/day = 3.43 seconds/ns = 25205.65
Cheers,
Tru
--
Dr Tru Huynh | http://www.pasteur.fr/recherche/unites/Binfs/
mailto:tru.pasteur.fr | tel/fax +33 1 45 68 87 37/19
Institut Pasteur, 25-28 rue du Docteur Roux, 75724 Paris CEDEX 15 France
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Received on Wed Jul 03 2013 - 09:30:02 PDT
