Thank you Sir
Indeed I was using TIP4P but now I used TIP3P now it is working.But can I
know what other extra points are besides this or any reference where I can
check and take care of these.
thanks once again.
Regards
Ashutosh Shandilya
On 13 June 2010 00:12, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Ashutosh
>
> Granted AMBER's error messages can be confusing and unclear at times but
> surely this is about as clear cut an error message as you can hope for.
>
> You are using extra points (TIP4P/5P or other extra points force field) and
> this is NOT supported by the GPU implementation. Build your system WITHOUT
> extra points (solvate with TIP3P for example) or use the regular MPI code.
>
> A complete list of limitations is here:
>
> http://ambermd.org/gpus/
>
> All the best
> Ross
>
> > -----Original Message-----
> > From: ashutosh shandilya [mailto:izerokelvin.gmail.com]
> > Sent: Saturday, June 12, 2010 11:18 AM
> > To: AMBER Mailing List
> > Subject: [AMBER] CUDA (GPU): Implementation does not support extra
> > points.
> >
> > Hi all
> > I am running pmemd on amber 11 with cuda it gives the error
> >
> > CUDA (GPU): Implementation does not support extra points.
> > Require numextra == 0.
> >
> > Here is the input file:
> >
> > 2.5ps MD equilibration on protein
> > &cntrl
> > imin = 0,
> > irest = 0,
> > ntx=1,
> > ntb=1,
> > cut = 10,
> > tempi = 0.0,
> > temp0 = 5.0,
> > ntt = 3,
> > nstlim = 2500, dt = 0.001,
> > ntpr = 2500, ntwx = 2500, ntwr = 2500
> > /
> >
> >
> > what does that mean.
> > Thanks in anticipation
> > regards
> > Ashutosh Shandilya
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Sun Jun 13 2010 - 23:30:03 PDT
