Hi Ashutosh
> I went through the mailing archives and found out the suggestions as
> adding
> bugfix 12 . I checked that by printing one step. Without the bugfix my
> job
> was terminated at 77ps for so many times after using bugfix 12 it
> terminated at 92ps and this was reproduced so many times tried with
> ntpr=1
> as well there seems to be no problem with that.
I suspect your problem is actually with the system you are simulating rather
than a bug in the code. But with so few clear details to go on it is
difficult to know. Does this problem occur purely with the GPU code or are
you also running on CPU?
What type of simulation are you running, what does your input file look
like? - I would also suggest looking carefully at your output file, are the
energies reasonable? What if you visualize it, did it blow up?
> I am running my job in methanol solvent earlier I did not find any
> problem
> with it. I tried with GPU as well again there is some problem that
> could not
> read the coordinate file as cordinate file is all NaN.
I am not sure I understand you here. Are you saying it runs fine on the CPU
but not on the GPU? OR that the GPU run cannot be started due to the NaNs in
the coordinate file?
Note there have been numerous fixes for the GPU code so if you find the
problem is purely with the GPU code then you need to apply all the latest
bugfixes up to and including bugfix 17. After applying the bugfixes you need
to make clean and then reinstall.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Tue Oct 25 2011 - 10:00:03 PDT
