On Wed, 2013-11-20 at 22:49 +0530, Ashutosh Shandilya wrote:
> While attaching topology file it is asking for approval from amber site. I
> am resending the same mail again.
>
> Sorry for duplication if any.
>
>
> To remove the extra point issue I made the topology using TIP3P instead of
> TIP4PEW. I tried a test run using pmemd.cuda on individual machines and its
> running fine without any error. I checked that with cpu serial and multiple
> processors there are no errors and are running fine there as well.
A temporary workaround is to just run in serial for now. The increased
throughput of pmemd.cuda.MPI is so low that it's not worth waiting for a
fix to come out instead of running in serial instead.
Indeed, the 'fix' may simply be that we put in another check to provide
a useful error message (depending on what exactly your system is).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Nov 20 2013 - 10:30:02 PST
