Re: [AMBER] amber10 install (mpi)

From: Jason Swails <>
Date: Tue, 21 Aug 2012 17:18:50 -0400

On Tue, Aug 21, 2012 at 5:11 PM, Qian Wang <> 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'


include 'mpif.h'

(that is, get rid of the hash).


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Tue Aug 21 2012 - 14:30:04 PDT
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