On 10/16/17 11:26 AM, Pacheco, Sayuri wrote:
> Dear All,
>
> I have been trying to run a constant pH explicit solvent MD using
> pmemd.cuda and while running the production step I get the following error
> c*udaMemcpy** GpuBuffer:: Upload failed an illegal memory access was
> encountered*. When I tried running the MD with pmemd the simulation ran
> without a problem for a few minutes and then it crashed (icnstph=2) . Do
> you know what might cause this error message?
>
> P.S I ran the simulation with no problem when I set icnstph= 0 with pmemd
> and pmemd.cuda. When I changed icnstph to 2 the simulations crashed with
> both pmemd and pmemd.cuda.
What is the error in pmemd with cpus ?
Can you quantify 'ran without a problem fir a few minutes'
Time does not help us, we need to know number of steps, if the system
tried and succeeded to make at least one protonation change, etc.
Maybe print to mdout and mdcrd more often to see whaty is happening ?
thanks
adrian
>
> Sincerely,
> Sayuri Pacheco
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon Oct 16 2017 - 09:00:04 PDT
