As suggested by Jason I changed the ntx=1and irest=0 and now thats working
fine and Yes I ran my simualtion in CPU.So after changing it is reading the
velocities but the problem now I am facing is
Implementation does not support extra points.
Require numextra == 0
Although I am using TIP3PBOX and using no extra forcefields(ff99SB)
Shandilya Ashutosh
On 19 October 2010 14:10, Adrian Roitberg <roitberg.qtp.ufl.edu> wrote:
> Have you ttied running this s=imulation in a CPU-driven system first ?
> It would give you an idea if the problem is GPU (I doubt it), or rather
> your input (Which I suspect)
>
> The error message seems reasonable to me: "could not read velocities
> from crd file". So, are there velocities in your crd file ? Your input
> is saying that there are, but probably, there are not there.
>
> Adrian
>
>
> On 10/19/10 10:37 AM, Ashutosh Shandilya wrote:
> > Shandilya Ashutosh
> >
> >
> >
> > On 18 October 2010 12:42, Ashutosh Shandilya<izerokelvin.gmail.com>
> wrote:
> >
> >> Hi all
> >> I am trying to run simulation on Tesla C2070 cuda machines (Amber11).I
> >> gives the output as STOP PMEMD terminated abnormally! and the out file
> says
> >> could not read velocities from crd file.
> >> My input file is
> >> &cntrl
> >> imin = 0,
> >> irest = 1,
> >> ntx=5,
> >> ntb=2,
> >> ntp = 1,
> >> taup=2.0,
> >> cut = 10,
> >> ntc = 2,
> >> ntf = 2,
> >> tempi = 300,
> >> temp0 = 300,
> >> ntt = 3,
> >> gamma_ln = 1.0,
> >> nstlim =10000000, dt = 0.001,
> >> ntpr =10000, ntwx = 10000, ntwr = 10000
> >> /
> >> Kindly have a look.
> >> regards
> >> Shandilya Ashutosh
> >>
> >>
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>
> --
> Dr. Adrian E. Roitberg
> Associate Professor
> Quantum Theory Project, Department of Chemistry
> University of Florida
>
> Senior Editor. Journal of Physical Chemistry.
>
> on Sabbatical in Barcelona until August 2011.
> Email roitberg.ufl.edu
>
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Received on Tue Oct 19 2010 - 03:00:05 PDT
