Jason,
Thanks for the reply.
The main error was:
*Attempting MC barostat change: Failed *
I was able to find discussion about this in earlier amber thread
http://archive.ambermd.org/201405/0783.html
I just wanted to confirm does this anyway affect simulation??
Regards,
Raman
On 24 July 2014 23:33, Jason Swails <jason.swails.gmail.com> wrote:
>
>
> > On Jul 24, 2014, at 7:10 AM, Raman Parkesh <rparkesh.gmail.com> wrote:
> >
> > Hi All, I
> > I am getting familiar with amber GPU MD. I was running GPU benchmark
> > calculations using input files from ambermd.org/gups
> > (cellulose_production_NPT).
> >
> >
> > My system details are:
> >
> > Processor: Intel(R) Core(TM) i7-4820K CPU . 3.70GHz
> >
> > Cuda : VIDIA-SMI 331.62 Driver Version: 331.62
> >
> > Graphics card : GeForce GTX 770, 2GB
> > ASUS P9X79 Motherboard
> >
> >
> > The input file for running MD is
> >
> > Typical Production MD NVT
> > &cntrl
> > ntx=5, irest=1,
> > ntc=2, ntf=2,
> > nstlim=10000,
> > ntpr=1000, ntwx=1000,
> > ntwr=10000,
> > dt=0.002, cut=8.,
> > ntt=1, tautp=10.0,
> > temp0=300.0,
> > ntb=2, ntp=1, barostat=2,
> > ioutfm=1,
> > /
> > I have few queries
> > 1) In this input file, do we have to specify ntb=2? if we have
> barostat=2.
>
> The ntb variable does not have to be set anymore.
>
> >
> > 2) Anyway when I ran this calculations, using topology and coordinate
> files
> > provided, I got the error in the input file, which is pasted at the end
> of
> > message. In short I am getting this error, which I don't understand. It
> > seems odd!
>
> What error are you talking about? I couldn't really make sense of
> everything you posted here since you seemed to post multiple output files,
> some that were truncated.
>
> However, I did not see a single error message (I may have missed it in the
> large amount of output you pasted), do you will have to be specific about
> what concerns you.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
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Received on Thu Jul 24 2014 - 18:00:02 PDT
