On Thu, Jul 04, 2013 at 11:42:39AM +0200, Marek Maly wrote:
> Hi guys,
>
> here are my cuda 4.9.2 results.
>
> It seems that results on JAC tests improved on the first
> card where I obtained for the first time full reproducibility,
> but as you can see (see attached file) this CUDA downgrade
> does not solve the Titan problem.
>
Same results here PME/Cellulose_production_NPT
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.3
|
| 04/24/2013
|
| 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)
|
|--------------------------------------------------------
only 1 out of 4 calculations finished :(
[tru.margy Cellulose_production_NPT]$ tail -n 9 mdout.1GTXTITAN.?
==> mdout.1GTXTITAN.0 <==
NSTEP = 71000 TIME(PS) = 162.020 TEMP(K) = 299.53 PRESS = 33.2
Etot = -440898.6743 EKtot = 257384.8125 EPtot = -698283.4868
BOND = 20264.7519 ANGLE = 53872.2820 DIHED = 23443.6869
1-4 NB = 21799.4743 1-4 EEL = 743151.3688 VDWAALS = 94874.3570
EELEC = -1655689.4076 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 95534.0993 VIRIAL = 92657.2805 VOLUME = 4017992.8587
Density = 1.0785
------------------------------------------------------------------------------
==> mdout.1GTXTITAN.1 <==
NSTEP = 87000 TIME(PS) = 194.020 TEMP(K) = 299.95 PRESS = -15.1
Etot = -440807.4937 EKtot = 257750.5000 EPtot = -698557.9937
BOND = 20048.5774 ANGLE = 53293.0032 DIHED = 23374.3245
1-4 NB = 21797.7416 1-4 EEL = 743060.3373 VDWAALS = 95209.2821
EELEC = -1655341.2598 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 95455.3681 VIRIAL = 96761.3332 VOLUME = 4018490.7422
Density = 1.0783
------------------------------------------------------------------------------
==> mdout.1GTXTITAN.2 <==
NSTEP = 45000 TIME(PS) = 110.020 TEMP(K) = 300.01 PRESS = 54.3
Etot = -440968.5216 EKtot = 257795.8594 EPtot = -698764.3810
BOND = 20217.1659 ANGLE = 53697.9734 DIHED = 23620.6566
1-4 NB = 21751.8341 1-4 EEL = 743232.5821 VDWAALS = 94921.3329
EELEC = -1656205.9259 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 95465.4630 VIRIAL = 90753.8554 VOLUME = 4018203.1568
Density = 1.0784
------------------------------------------------------------------------------
==> mdout.1GTXTITAN.3 <==
| -----------------------------------------------------
| Setup CPU time: 8.99 seconds
| NonSetup CPU time: 2870.72 seconds
| Total CPU time: 2879.71 seconds 0.80 hours
| Setup wall time: 12 seconds
| NonSetup wall time: 2872 seconds
| Total wall time: 2884 seconds 0.80 hours
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 Thu Jul 04 2013 - 16:30:03 PDT
