[gmx-users] Replica Exchange MD

[Mark Abraham]

Hi,

"It has been abnormally terminated" is too vague to lead to effective help.
What did the terminal and log files say about what led to termination?

Mark

On Wed, Oct 5, 2016 at 12:43 PM Kalyanashis Jana <kalyan.chem.in at gmail.com>
wrote:

> Dear Sotirios,
> Thank you very much for your reply. I have used  ΔΤ=10 K, 5K and 3K... But
> it has been abnormally terminated.
> Is there any possible solution? Please help me...
> Thanks in advance,
> Kalyanashis
>
> On Wed, Oct 5, 2016 at 12:02 PM, Sotirios Dionysios I. Papadatos <
> si.papadatos at edu.cut.ac.cy> wrote:
>
> > In this case maybe, just maybe there is a big gap between temperatures.
> > Hence the ΔΕ is to large and the exchange destabilizes your system. Try a
> > dummy run with a small ΔΤ to see if this is the case
> >
> > ________________________________
> > From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <
> > gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of
> > Kalyanashis Jana <kalyan.chem.in at gmail.com>
> > Sent: Tuesday, October 4, 2016 9:40:08 PM
> > To: Discussion list for GROMACS users
> > Subject: [gmx-users] Replica Exchange MD
> >
> > Dear all,
> > I am trying to perform a REMD simulation for a protein drug complex. I
> have
> > followed REMD tutorial (
> > http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_
> > Conference_2013/An_introduction_to_replica_exchange_simulations%3A_Mark_
> > Abraham,_Session_1B
> > ).
> > I have prepared 10 set for the REMD simulation and generated the tpr file
> > for MD run. I have used "mpirun -np 10 mdrun_mpi -v -multidir
> > equil[0123456789 <0123-45%2067%2089>]" for MD run. It has been
> abnormally terminated  at the
> > middle of the MD run. However, the same topol.tpr files  have produced
> > normally terminated MD run when the simulations have been run
> > individually using
> > "mpirun -np 10 mdrun_mpi -v -s topol.tpr ........"
> > Please suggest me, how can I overcome this problem.
> > Looking forward to hear from you.
> >
> >
> > Thanks in advance,
> > Kalyanashis Jana
> >
> >
> > --
> > Thanks with regards
> > Kalyanashis Jana
> > --
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>
>
> --
> Thanks with regards
> Kalyanashis Jana
> --
> Gromacs Users mailing list
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