On Thu, Mar 21, 2019, Debarati DasGupta wrote:
>No it does run on cpu but the cuda version does not!
>Is it some issue with the cuda version?
Yes: the cuda version is more susceptible to errors arising from bad
setup or bad coordinates that is the cpu version. If you get an error
like "system density has changed by a large amount", there is a problem
somewhere.
At that point, you need to check and equilibrate your system using the
CPU version. You may need to get a better starting point, or maybe more
carefully minimize before running dynamics. Do initial MD at constant
volume, then switch to constant pressure. I know this is not very
specific, since there a ton of possible origins for your problem. Once
you can do short CPU simulations that are fairly well equilibrated, you
can go back to the GPU.
...hope this helps...dac
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Received on Thu Mar 21 2019 - 12:00:03 PDT
