AMBER Archive (2007)

Subject: Re: AMBER: Fwd: Amber9 parallel compilation openmpi issues

From: Mark Williamson (Mark.Williamson_at_imperial.ac.uk)
Date: Wed Jul 25 2007 - 17:20:37 CDT

David A. Case wrote:

> It was after Amber9 was released that the openMPI folks changed their header
> file, to use the fortran90 include mechanism to get mpif-common.h.
> Previously, $MPI_HOME/include/mpif.h had been a simple file that could just
> be included at the cpp pre-processing step. So, the configure script above
> worked at release time, but stopped working later on (at least for me!).
>
> The simple question for Mark is this: what version of openMPI are you using?

Hi David,

In this case, I'm using openmpi-1.2.3 . I don't generally use openmpi; I
just downloaded and played a bit with it to see if I could reproduce
Francesco's issues. I used a RPM built from the SRPM from the openmpi site:

http://www.open-mpi.org/software/ompi/v1.2/downloads/openmpi-1.2.3-1.src.rpm

My base system is FC5 with all updates applied and AMBER 9 with patches
up to 17 applied.

> Can you check on what is inside your $MPI_HOME/include/mpif.h file?

/usr/include/mpif.h does have an

  include 'mpif-common.h'

If I execute the following:

  cd $AMBERHOME/src
  export MPI_HOME=/usr
  ./configure -openmpi ifort_ia32
  make clean ; make parallel

In the case of the sander compile, evb_init.f does have the region:

  #if defined(MPI)
  # include "parallel.h"
  # include "mpif.h"
  #endif /* MPI */

correctly expanded after passing it via cpp, but _evb_init.f does have
an (unexpanded) include 'mpif-common.h'

Interestingly my version of Ifort:

  Intel(R) Fortran Compiler for 32-bit applications, Version 9.0
Build 20060222Z Package ID: l_fc_c_9.0.033

seems to somehow "automagically" resolve this:

cpp -traditional -I/usr/include -P -DMPI evb_vars.f > _evb_vars.f
ifort -c -w95 -mp1 -O0 -FR -o evb_vars.o _evb_vars.f
cpp -traditional -I/usr/include -P -DMPI evb_input.f > _evb_input.f
ifort -c -w95 -mp1 -O0 -FR -o evb_input.o _evb_input.f

If this is repeated with gfortran (gcc-gfortran-4.1.1-51.fc5), there is
an issue:

  cd $AMBERHOME/src
  export MPI_HOME=/usr
  ./configure -openmpi gfortran
  make clean ; make parallel

cpp -traditional -I/usr/include -P -DMPI -xassembler-with-cpp
-Dsecond=ambsecond evb_init.f > _evb_init.f
gfortran -c -O0 -fno-second-underscore -ffree-form -o evb_init.o
_evb_init.f
Error: Can't open included file 'mpif-common.h'
  In file _evb_init.f:366
  <more errors>

As an aside, this can be resolved by setting

  FC= gfortran -I/usr/include

in config.h

So, I agree with everything you've said. It seems like ifort has some
form of magic that makes it work with respect to includes when maybe it
should not. I do not know the reason why this is.

regards,

Mark

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