Could you send me the inputs to the simulation?
On Apr 17, 2013 11:05 AM, "HIMANSHU JOSHI" <himanshuphy87.gmail.com> wrote:
> Dear friends,
>
> I am running pmemd.cuda.MPI for a system with approximately 1/2 million
> atoms with dna and wate, After energy min and equilibration, I tried to do
> production run with constant pressure (flag : ntb =2 ntp =1) but its
> giving error *** in the restart file and energy values in output file after
> running few steps (~ 30 ps). The same job with same input files is running
> well in cpu version of pmemd (pmemd.mpi).
>
> Earlier the same system I ran with constant volume simulation (ntb = 1 ) in
> gpu with same pmemd.cuda.MPI and it ran well.
>
> So there is some problem with pmemd.cuda.MPI with npt simulation !!!
>
> Can anyone assure me.
>
> I have applied the latest bugfixes to amber 12 amber (Version 12.2) dated
> (01/10/2013) for both cpu and gpu.
>
> Looking forward for some constructive comments from amber community .
> Thanks for your kind attention.
>
>
> --
> *With Regards,
> HIMANSHU JOSHI
> Graduate Scholar, Center for Condense Matter Theory
> Department of Physics IISc.,Bangalore India 560012*
> ॐ सर्वे भवन्तु सुखिनः सर्वे सन्तु निरामयः।
> सर्वे भद्रणिपश्यन्तु मा कश्चिद्दुःख भाग भवेत्॥
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Received on Wed Apr 17 2013 - 18:00:02 PDT
