AMBER: Amber9 parallel compilation openmpi issues

From: Francesco Pietra <>
Date: Tue, 24 Jul 2007 23:24:22 -0700 (PDT)

Because the intervening interventions may have blurred the original message
concerning unsuccessful attempts at compiling Amber9 parallel, this is posted
here again. Serial compilation was OK.

openmpi-1.2.3 was compiled on Debian Linux amd64 etch with

./configure CC=/opt/intel/cce/9.1.042/bin/icc
CXX=/opt/intel/cce/9.1.042/bin/icpc F77=/opt/intel/fce/9.1.036/bin/ifort
FC=/opt/intel/fce/9.1.036/bin/ifort --with-libnuma=/usr/lib


ompi_info |grep libnuma


ompi_info |grep maffinity

reported positively.

If useful to know:

/usr/local/openmpi-1.2.3/ompi/mpi/f90 (which also contains c cxx f77).

Amber9 parallel compilation was attempted on the same machine by first setting:

export MPI_HOME=/usr/local/openmpi-1.2.3


make clean

./configure -openmpi ifort_x86_64

(must say that I did not find on the configure help a flag for the intel C
compiler used for openmpi, though probably this is not the issue; the
application is set to use gcc)

make parallel >& errors.log

In attachment: errors.logREN and config.hREN (renamed in order to have true
attachments with gnome of this i386 desktop)


francesco pietra

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Received on Sun Jul 29 2007 - 06:07:04 PDT
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