On Wed, Jul 6, 2016 at 7:43 AM, ATUL KUMAR <atul44_sit.jnu.ac.in> wrote:
> 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*
Can you try restarting the calculation using CPU code? If there are
any energetic/force issues causing the simulation to crash the CPU
code may provide a more informative message.
-Dan
>
> *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*
>> > *|---------------------------------------------------*
>> >
>>
>> There 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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>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Wed Jul 06 2016 - 09:00:03 PDT
