Dear David, thanks for your help and reply. Here is my mdin file:
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 10.0, ntr = 0,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 50000, dt = 0.0022
ntpr = 100, ntwx = 100, ntwr = 1000
/
David A Case <david.case.rutgers.edu>, 8 Haz 2020 Pzt, 03:31 tarihinde şunu
yazdı:
> On Mon, Jun 08, 2020, Erdem Yeler wrote:
>
> > actually I couldn't find my mdin file. it was deleted by the
> >administrator of the server after the job was finished.But I copied all
> >files from the tutorial I mentioned above. I am doing multiple runs.
>
> I've lost track of what the "tutorial I mentioned above" is. Are you
> running separate jobs, each of 500 steps? It really sounds (as others
> have suggested) that somehow you are not updating the files correctly.
>
> If you have an mdout (output) file, the mdin file is listed at the top
> of that file. But we also need to know exactly what the command line
> arguments you are using. Those are also printed in the mdout file. So,
> examining carefully what is in the mdout file, and posting it if you
> can't find anything wrong, might be the next step.
>
> ...dac
>
>
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Received on Fri Jun 12 2020 - 10:00:05 PDT
