Re: [AMBER] an illegal memory access

From: David A Case <>
Date: Thu, 10 Jun 2021 16:00:08 -0400

On Thu, Jun 10, 2021, Reza Esmaeeli wrote:

>I’m getting the following error with an input file that is working properly

Can you provide some context? What is different between "here" (where the
error occurs) and "elsewhere" (where things are OK)? Is there information
in the output file that is helpful?

>Error: an illegal memory access was encountered launching kernel kClearForces
> &cntrl
> imin=0, irest=1, ntx=5,
> ntt=3, tempi=303.15, temp0=303.15, gamma_ln=1.0,
> ntp=1, pres0=1.0, taup=1.0,
> ntb=2, ntc=2, ntf=2, cut=8.0,
> ntr=0, tol=0.0000001,
> nstlim=999999999, dt=0.004, nscm=5000,barostat=2,

Oooh....are you really thinking you will do a billion MD steps? Try a short
simulation (start with, say 100 steps) and set ntpr=1. That will help
provide interesting debugging information. Once you have a stable system,
and some information about how long each step takes, you can start to
increase nstlim and ntpr.

> skin_permit=0.75,

Skip this parameter for's potentially dangerous.

...good luck....dac

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Received on Thu Jun 10 2021 - 13:30:02 PDT
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