> 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 - 11:30:02 PDT
