On Thu, Jun 10, 2021, Reza Esmaeeli wrote:
>I’m getting the following error with an input file that is working properly
>elsewhere.
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
>
>Production
> &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 now...it's potentially dangerous.
...good luck....dac
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Received on Thu Jun 10 2021 - 13:30:02 PDT
