[gmx-users] issue with nsteps
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 5 19:15:35 CEST 2010
On 5/5/10 6:42 PM, DAVID DE SANCHO wrote:
> Dear all
> I am having a problem with a Gromacs run that I have prepared for a
> total of 1e10 steps (actually nsteps=10000000000; this accounts in
> this case for a total run time of 10 microseconds). When I run
> "grompp" I see in the preprocessing output that apparently the correct
> number of steps has been read. However once the parallel simulation
> has started running using the tpr file produced in the log file it
> reads "nsteps = 1410065408".
>
> It may be that (1) there is a maximum number of steps in gromacs and
> for longer simulations one needs to concatenate different runs, or (2)
> that the total simulation time is longer than the longest queue in my
> cluster. I have tried to rule out the second option by using the
> shortest queue in our cluster. Obviously if nsteps depends on the
> length of the queue, if run in the shorter queue the maximum nsteps
> should be shorter. Also I have assigned the should I have observed
> that nsteps is still 1410065408, so it seems that this problem is not
> dependent on our queue system. Any ideas?
>
> Thanks for your help
>
>
> d.
>
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Maximum integer is 2e9.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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