Hi there.
I tried to run the Dan's suggestion and I got the message of segmentation
fault when I used the min.in proposed in the tutorial but when I changed to
ntb=0 and igb=6 the minimization works well. I send the box.top and the
box.crd for any test.
Any suggestion is very welcome!!!
Thanks for all!!
2013/8/14 Jason Swails <jason.swails.gmail.com>
>
>
> On Aug 14, 2013, at 8:59 AM, Moacyr Comar <mcomjr.gmail.com> wrote:
>
> > Dr. David, thank you for the answer.
> >
> > The command line used is:
> >
> > $MPI_HOME/mpirun -np 4 $AMBERHOME/exe/sander.MPI -O -i min.in -o
> min.out -o
> > box.top -c box.crd -r min.rst -ref box.crd
>
> What error message did you get? My guess is that mpirun is in
> $MPI_HOME/bin, not $MPI_HOME. That is if you even have the $MPI_HOME
> environment variable set.
>
> There are so many possible places that the error can come up that we
> cannot hope to narrow it down to a single cause with the information we
> have.
>
> Dan's suggestion to run in serial first is a good one, and is typically a
> good first step when debugging a problem.
>
> HTH,
> Jason
>
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>
--
Prof. Dr. Moacyr Comar Junior
Universidade Federal de São João del Rei
Campus Centro-Oeste
Divinópolis - MG
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Received on Wed Aug 14 2013 - 11:30:03 PDT
