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Date: Thu, 22 Mar 2007 16:22:26 -0400 (EDT)
From: Scott Brozell <srb@osc.edu>
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] linux 64 mpi compiler wrappers
In-Reply-To: <Pine.LNX.4.64.0703221549100.20635@arlen.osc.edu>
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Hi,

It would be nice to be able to build nwchem using mpi compiler
wrappers.  Unfortunately, such an approach is prevented on LINUX64;
This message is produced, and the build exits using the commands at the
tail of this email:

Please do not set FC on linux/ia64
the makefile will use the Intel compiler


In particular, see the noefc target on line 1618 of
nwchem-5.0/src/config/makefile.h

Scott

#build nwchem
setenv LARGE_FILES TRUE
setenv NWCHEM_TOP /usr/local/src/NWChem/nwchem-5.0
cd $NWCHEM_TOP/src
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES "all python"

setenv PYTHONHOME /usr/bin/python
setenv PYTHONVERSION 2.2

# MPI using mpi wrappers; so no explicit MPI location or GM env vars
setenv USE_MPI y
#setenv GM_HOME "location of GM software"
#setenv GM_INCLUDE $GM_HOME/include
#setenv GM_LIB $GM_HOME/lib
setenv ARMCI_NETWORK GM
#setenv MPI_LOC "location of MPICH-GM software"
#setenv MPI_LIB $MPI_LOC/lib
#setenv MPI_INCLUDE $MPI_LOC/include
#setenv LIBMPI -lmpich

setenv FC mpif90
setenv CC mpicc

make nwchem_config
make FC=mpif90 CC=mpicc