Dear David,
My parameters are
molecular dynamics production run
&cntrl
imin=0, ntx=5,irest=1,
ntb=2,cut=10.0,
ntp=1,
ntc=2,
ntf=2,
ntt=3, temp0=300.0, gamma_ln=2.0,
nstlim=5000000, dt=0.002,taup=2.0,
iwrap=1,ioutfm=0,
ntpr=1000, ntwr=50000, ntave=1000, ntwx=1000,
ig=-1,
/
my prod_complex-solv.out file says
| MPI Timing options:
| profile_mpi = 0
(NTB /= 0 && NTP /= 0) but IFBOX == 0
This combination is not supported
*** input error(s)
Can you please suggest something??
On Wed, Sep 28, 2016 at 6:39 PM, David A Case <david.case.rutgers.edu>
wrote:
> On Wed, Sep 28, 2016, Pooja Kesari wrote:
> >
> > *I m trying to run a production run*
> > mpirun -np 8 sander.MPI -O -i prod.in -o prod_complex-solv.out -p
> > complex-pose8.prmtop -c protein_solv-equil.rst -r protein_solv-prod.rst
> -x
> > prod.mdcrd -ref protein_solv-equil.rst
> >
> > *However my program is terminating with an error*
> >
> > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> > with errorcode 1.
>
> You need to look in the output files for indications about the error
> messages.
> The above message just says that the job failed.
>
> With sander.MPI, try to see if the problem occurs right at the end (after
> the
> MD is finished, and while the program is trying to print the timings on
> various nodes...we've seen some problems with some MPI's on that.
>
> If possible, run with pmemd.MPI instead of sander.MPI.
>
> ...dac
>
>
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--
Thanks & Regards,
Pooja Kesari
Research Scholar
Department Of Biotechnology
Indian Institute of Technology Roorkee
INDIA
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Received on Wed Sep 28 2016 - 08:00:02 PDT
