Hi,
I do the same change for nose-hoover.f, qmmm_module.f, softcore.f and decomp.f. Then I got the same error for file ncsn-mpi.h. This is a head file so I cannot do the same change to previous *.f files. What should I do? Thanks.
Sincerely,
Qian
----- Original Message -----
From: Jason Swails <jason.swails.gmail.com>
Date: Tuesday, August 21, 2012 5:06 pm
Subject: Re: [AMBER] amber10 install (mpi)
To: AMBER Mailing List <amber.ambermd.org>
> On Tue, Aug 21, 2012 at 5:39 PM, Qian Wang
> <qwang.mail.uh.edu> wrote:
>
> > Hi,
> >
> > if I type echo $MPI_HOME, it displays:
> > /usr/lib64/openmpi
> >
> > if I changed #include 'mpif.h' to include 'mpif.h' in
> nose_hoover.f, then
> > the same error will come out for qmmm_module.f:
> > qmmm_module.f:501:0: fatal error: mpif.h: No such file or directory
> > compilation terminated
> >
>
> Then do the same thing in qmmm_module.f (and every other file
> that has that
> error).
>
>
> >
> > Sincerely,
> > Qian
> >
> > ----- Original Message -----
> > From: Jason Swails <jason.swails.gmail.com>
> > Date: Tuesday, August 21, 2012 4:19 pm
> > Subject: Re: [AMBER] amber10 install (mpi)
> > To: AMBER Mailing List <amber.ambermd.org>
> >
> > > On Tue, Aug 21, 2012 at 5:11 PM, Qian Wang
> > > <qwang.mail.uh.edu> wrote:
> > >
> > > > Hi,
> > > >
> > > > I am a user of Amber10. When I install the mpi version of
> > > sander using the
> > > > following steps:
> > > > ./configure_amber -openmpi gfortran
> > > > make parallel
> > > > I got the following error:
> > > > cpp -traditional -I/usr/lib64/openmpi/include -P -
> xassembler-
> > > with-cpp
> > > > -Dsecond=ambsecond -DBINTRAJ -DMPI nose_hoover.f >
> > > _nose_hoover.f> nose_hoover.f:455:0: fatal error: mpif.h: No
> > > such file or directory
> > > > compilation terminated
> > > >
> > > > When I type mpif90 -show, it displays:
> > > > gfortran -I/usr/include/openmpi-x86_64 -pthread -m64
> > > > -I/usr/lib64/openmpi/lib -L/usr/lib64/openmpi/lib -
> lmpi_f90 -
> > > lmpi_f77 -lmpi
> > > > -ldl
> > > >
> > > > Could any help me solve the problem? Thanks a lot.
> > > >
> > >
> > > Have you set MPI_HOME?
> > >
> > > What does "echo $MPI_HOME" return?
> > >
> > > Alternatively, you can edit nose_hoover.f and change
> > > #include 'mpif.h'
> > >
> > > to
> > >
> > > include 'mpif.h'
> > >
> > > (that is, get rid of the hash).
> > >
> > > HTH,
> > > Jason
> > >
> > > --
> > > Jason M. Swails
> > > Quantum Theory Project,
> > > University of Florida
> > > Ph.D. Candidate
> > > 352-392-4032
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Tue Aug 21 2012 - 15:30:05 PDT
