Thanks now its running fine.
regards
Shandilya Ashutosh
On 19 October 2010 15:15, Ashutosh Shandilya <izerokelvin.gmail.com> wrote:
> 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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>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>>
>> --
>> 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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>>
>
>
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Received on Tue Oct 19 2010 - 04:30:03 PDT
