Re: [AMBER] Problem to extending Simulation

From: ATUL KUMAR <atul44_sit.jnu.ac.in>
Date: Wed, 6 Jul 2016 19:13:27 +0530

Thank you for the reply I forgot to mention the directed error file. The
error printed in the error file is here:

*cudaMemcpy GpuBuffer::Download failed an illegal memory access was
encountered*

*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.

On Wed, Jul 6, 2016 at 6:23 PM, Jason Swails <jason.swails.gmail.com> wrote:

> On Wed, Jul 6, 2016 at 7:38 AM, ATUL KUMAR <atul44_sit.jnu.ac.in> wrote:
>
> > Dear Amber users,
> > I have run a simulation of 30ns with the input file give below
> >
> > *Constant pressure constant temperature production run*
> > * &cntrl*
> > * nstlim=15000000, dt=0.002, ntx=5, irest=1, ntpr=1500, ntwr=1500,
> > ntwx=1500,ntr=1,*
> >
> > * temp0=300.0, ntt=3, gamma_ln=1.0,*
> >
> > * ioutfm = 1, iwrap = 1,*
> >
> > * ntb=2, ntp=1,*
> >
> > * ntc=2, ntf=2,*
> > *&end*
> > *Group input for restrained atoms*
> > *20.0*
> > *RES 1 46*
> > *END*
> > *END*
> >
> > When I am trying to extend the simulation after 30 nano second I am
> getting
> > following error in the end of .out file
> >
> >
> >
> >
> *--------------------------------------------------------------------------------*
> > * 4. RESULTS*
> >
> >
> *--------------------------------------------------------------------------------*
> >
> > * ---------------------------------------------------*
> > * APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION*
> > * using 5000.0 points per unit in tabled values*
> > * TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff*
> > *| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500*
> > *| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960*
> > * ---------------------------------------------------*
> > *|---------------------------------------------------*
> > *| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION*
> > *| with 50.0 points per unit in tabled values*
> > *| Relative Error Limit not exceeded for r .gt. 2.47*
> > *| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION*
> > *| with 50.0 points per unit in tabled values*
> > *| Relative Error Limit not exceeded for r .gt. 2.89*
> > *|---------------------------------------------------*
> >
>
> ‚ÄčThere is no error here. Was the error maybe printed to the screen or to
> the standard error stream (which may have been captured in an "error" file
> if you submitted to a queue)? There's not even enough information here to
> tell us a problem occurred, let alone how to fix it.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
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>
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Received on Wed Jul 06 2016 - 07:00:02 PDT
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