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
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Received on Tue Aug 21 2012 - 14:30:04 PDT
