Hi Jason.
Same thing happens.
Fabrício
2013/2/26 Jason Swails <jason.swails.gmail.com>
> What happens if you turn off decomposition printing?
>
> On Tue, Feb 26, 2013 at 6:02 PM, Fabrício Bracht <bracht.iq.ufrj.br>
> wrote:
>
> > Hello. I am running TI calculations with and without softcore and I have
> > noticed that once I turn softcore off, the simulation crashes before it
> > even starts. The only error message I get is
> >
> > [bohr107:26692] *** An error occurred in MPI_Sendrecv
> > [bohr107:26692] *** on communicator MPI COMMUNICATOR 4 SPLIT FROM 0
> > [bohr107:26692] *** MPI_ERR_TRUNCATE: message truncated
> > [bohr107:26692] *** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
> >
> --------------------------------------------------------------------------
> > mpirun has exited due to process rank 4 with PID 26692 on
> > node bohr107 exiting without calling "finalize". This may
> > have caused other processes in the application to be
> > terminated by signals sent by mpirun (as reported here).
> >
> --------------------------------------------------------------------------
> >
> > The two systems differ only by the absence of a hydrogen atom (it is a
> pka
> > type of simulation). Here is the input for one of them:
> >
> > &cntrl
> > imin = 0,
> > irest = 1,
> > ntx = 7,
> > ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0,
> > cut = 9.0,
> > noshakemask = ':342',
> > ntr = 0,
> > ntc = 2,
> > ntf = 1,
> > temp0 = 298.0,
> > ntt = 3,
> > gamma_ln = 1.0,
> > nstlim = 1000000, dt = 0.0005, ntave = 100,
> > ntpr = 100, ntwx = 100, ntwr = 100,
> > ig = 10704, ioutfm = 1, iwrap = 1,
> > icfe = 1, ifsc = 1, clambda = 0.04691,
> > ifqnt = 0, scmask = ':342', idecomp = 1, nmropt = 0,
> > /
> > Receptor residues
> > RRES 1 7853
> > END
> > Printing
> > RES 1 342
> > END
> > END
> >
> > Once I turn ifsc = 0 and erase the scmask, the simulation does not run.
> > Writing the crgmask = ':342.H2' also does not help.
> > Am I doing something wrong here?
> > Thank you
> > Fabrício
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> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Tue Feb 26 2013 - 16:30:02 PST
