| 10:51:09 AM PST - Wed, Nov 28th 2012 |
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Hi Clef,
The Makefiles in NWChem use the compiler names to figure out which flags to set for optimization, promoting integers to 64-bit varieties, etc. The usual MPI wrappers such as mpif90 and mpicc hide the actual compiler used from make. Hence it is guessing the flags wrong. So you either have to run make for example as:
make FC=gfortran CC=gcc
or
make FC=ifort CC=icc
depending on which compiler you have. Alternatively if you are working in a simple Linux environment you might try
cd nwchem-6.1.1
./contrib/distro-tools/build_nwchem
That script will query the MPI installation to work out which compilers you are using and pass the correct compiler specifications to make. However, since the nwchem-6.1.1 release various issues have been fixed in that script so you have to use it with care.
I hope this helps,
Huub
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