AMBER Archive (2006)

Subject: Re: AMBER: parallel installation of amber8 on HP cluster

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 27 2006 - 10:57:41 CDT

On Wed, Jul 26, 2006, Manish Datt wrote:

> ifort -c -w95 -mp1 -ip -O3 -FR -o egb.o _egb.f
> fortcom: Error: _egb.f, line 645: Cannot open include file 'mpiof.h'
> include 'mpiof.h'
> ---------------^
> compilation aborted for _egb.f (code 1)

What version of MPICH is this? Some recent versions of openMPI (and perhaps
of MPICH?) now have header files that themselves include links to other
headers like that listed above. This breaks the long-standing way in which
we have set up compilation for parallel Amber. But I have not previously seem
such problems with MPICH or MPICH2.

The fix is to edit your config.h, and substitute "mpif90" for "ifort". The
mpif90 wrapper will set up the proper search paths for include statements
(this is different from the PATH variable to look for executables).

In the end, we will probably have to change the configure script to
automatically handle this...Amber developers: please volunteer!

....dac

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