[AMBER] Running Explicit pH MD

From: Pacheco, Sayuri <sayuri.pacheco.987.my.csun.edu>
Date: Mon, 16 Oct 2017 08:26:33 -0700

 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.

Sayuri Pacheco
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Received on Mon Oct 16 2017 - 08:30:03 PDT
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