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
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
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Received on Tue Aug 21 2012 - 15:00:03 PDT
