From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sun Apr 08 2012 - 12:38:10 CDT
On Sun, Apr 8, 2012 at 1:25 PM, Nikolaos Glykos <glykos_at_mbg.duth.gr> wrote:
>
> Dear Developers,
>
> This is just to mention again an unexpected NAMD behavior when large initial
> values of 'firsttimestep' are used. Excerpts from a log file illustrating
> the
> issue follow :
the symptoms you describe are that of a signed 32bit integer
overflow. it is a little bit premature, since the maximum representable
signed 32-bit integer would be 2,147,483,647. did you ask for
500,000,000 steps or more of additional MD?
cheers,
axel.
> __________________________________________________________________________________
>
> ...
> Info: NAMD 2.9b2 for Linux-x86_64-multicore-CUDA
> ...
> Info: DCD FIRST STEP 1666100400
> Info: FIRST TIMESTEP 1666100000
> ...
> ETITLE: TS BOND ANGLE DIHED ...
> ENERGY: 1666100000 134.8295 332.0096 441.0666 ...
>
> OPENING EXTENDED SYSTEM TRAJECTORY FILE
> WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP -2128867296
> CLOSING EXTENDED SYSTEM TRAJECTORY FILE
> WRITING COORDINATES TO OUTPUT FILE AT STEP -2128867296
> COORDINATE DCD FILE WAS NOT CREATED
> The last position output (seq=-2) takes 0.036 seconds, 59.082 MB of memory
> in use
> WRITING VELOCITIES TO OUTPUT FILE AT STEP -2128867296
> The last velocity output (seq=-2) takes 0.033 seconds, 59.215 MB of memory
> in use
> ====================================================
>
> WallClock: 0.884799 CPUTime: 0.884800 Memory: 59.214844 MB
> Program finished.
>
> __________________________________________________________________________________
>
>
> --
> Nicholas M. Glykos, Department of Molecular Biology
> and Genetics, Democritus University of Thrace, University Campus,
> Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620,
> Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
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