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
[email protected] [email protected] http://xray.bmc.uu.se/~spoel
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