Re: [AMBER] Running Explicit pH MD

From: Cruzeiro,Vinicius Wilian D <>
Date: Mon, 30 Oct 2017 15:14:03 +0000

Dear Sayuri,

We need more information so we can try to help you. What is the error you are getting when you run pmemd serial?


Vinícius Wilian D Cruzeiro

PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States

Voice: +1(352)846-1633<tel:+1(352)846-1633>

On Oct 30, 2017, at 10:32 AM, Pacheco, Sayuri <<>> wrote:

---------- Forwarded message ----------
From: "Pacheco, Sayuri" <<>>
Date: Oct 16, 2017 8:26 AM
Subject: Running Explicit pH MD
To: "AMBER Mailing List" <<>>

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 30 2017 - 08:30:02 PDT
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