I am new in nwchem so it is very likely that something very stupid is going on here.
However I'm experimenting this very strange behaviour of the nwchem executable:
~$ export PATH=$PATH:/local/ARCHIVE/NWCHEM/nwchem-6.0/bin/LINUX64
~$ nwchem h2_bnl.nw
works fine and its resulting output file also passes the comparison with the QA output file. While the following command that should be equivalent to the previous one :
~$ /local/ARCHIVE/NWCHEM/nwchem-6.0/bin/LINUX64/nwchem h2_bnl.nw
fails with following error message:
~$ /local/ARCHIVE/NWCHEM/nwchem-6.0/bin/LINUX64/nwchem h2_bnl.nw
argument 1 = h2_bnl.nw
Unable to open h2_bnl.nw --- appending .nw
------------------------------------------------------------------------
nwchem: failed to open the input file 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
Furthermore, if I give the full path for the input file, the command:
~$ /local/ARCHIVE/NWCHEM/nwchem-6.0/bin/LINUX64/nwchem $(pwd)/h2_bnl.nw
works fine with nwchem deploying the scratch files in the /local/ARCHIVE/NWCHEM/nwchem-6.0/bin/LINUX64/ directory.
The environment variables list I used in the nwchem6.0 build I'm testing follows:
export NWCHEM_MODULES=all
export NWCHEM_TOP=/local/ARCHIVE/NWCHEM/nwchem-6.0
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/pgi/linux86-64/2011/mpi/mpich
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lfmpich -lmpich -lpmpich"
export LARGE_FILES=TRUE
export FC=pgf90
Clearly, this behaviour of the nwchem executable I have built is not acceptable or desirable .
Any help/hint would be greatly appreciated
Mario