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 - 16:00:03 PST
