If you modify the nwchem sources, build, do a make realclean and then pack them up to export your patched sources to other nodes you might find that compiling doesn't work that well, yielding errors such as (I'll list them all to help google):
make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/stdio.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(basis.o)'. Stop. make: *** [libraries] Error 1
and
make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/nwc_const.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(basis.o)'. Stop. make: *** [libraries] Error 1 nwchem.F:3:0: fatal error: errquit.fh: No such file or directory compilation terminated. stubs.F:15:0: fatal error: errquit.fh: No such file or directory
and
make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/errquit.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(basis.o)'. Stop. make: *** [libraries] Error 1
and
make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/util.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(bas_input.o)'. Stop.
and
/opt/nwchem/nwchem-6.1.1-src_mod/src/include/util.fh:1:0: fatal error: printlevels.fh: No such file or directory compilation terminated. make[1]: *** [/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(bas_input.o)] Error 1 make[1]: *** Waiting for unfinished jobs....
and
basisP.F: In function 'nbf_from_ucont': basisP.F:427:0: warning: '__result_nbf_from_ucont' may be used uninitialized in this function [-Wmaybe-uninitialized] make[2]: warning: -jN forced in submake: disabling jobserver mode. make[1]: warning: -jN forced in submake: disabling jobserver mode. make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/msgids.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(geom.o)'. Stop.
and
make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/bitops.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(pstat_alloc.o)'. Stop.
and
In file included from pstat_alloc.F:12:0: /opt/nwchem/nwchem-6.1.1-src_mod/src/include/bitops.fh:11:0: fatal error: bitops_decls.fh: No such file or directory compilation terminated. make[1]: *** [/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(pstat_alloc.o)] Error 1
and
In file included from pstat_alloc.F:12:0: /opt/nwchem/nwchem-6.1.1-src_mod/src/include/bitops.fh:12:0: fatal error: bitops_funcs.fh: No such file or directory compilation terminated. make[1]: *** [/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(pstat_alloc.o)] Error 1
and
make[2]: warning: -jN forced in submake: disabling jobserver mode. make[2]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/itri.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwcutil.a(sym_sh_pair.o)'. Stop. make[2]: *** Waiting for unfinished jobs....
and
make[2]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/bgj.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libnwints.a(exactd_mem.o)'. Stop.
and
make[1]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/numerical_constants.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/librimp2.a(rimp2_v_e2.o)'. Stop.
and
make[2]: *** No rule to make target `/opt/nwchem/nwchem-6.1.1-src_mod/src/include/util_sgroup.fh', needed by `/opt/nwchem/nwchem-6.1.1-src_mod/lib/LINUX64/libdntmc.a(gibbs.o)'. Stop.
and
nwchem.F:11:0: fatal error: bgj_common.fh: No such file or directory
Solution:
This has been mentioned before on the nwchem forum, but not in explicit enough detail.
The solution is to copy a series of files from src/util and to remove make realclean from your build instructions (or at least do the copying after the make realclean step).
Copy these files
cp src/util/stdio.fh src/include/ cp src/util/nwc_const.fh src/include/ cp src/util/errquit.fh src/include/ cp src/util/util.fh src/include/ cp src/util/printlevels.fh src/include/ cp src/util/msgids.fh src/include/ cp src/util/bitops.fh src/include/ cp src/util/bitops_decls.fh src/include/ cp src/util/bitops_funcs.fh src/include/ cp src/util/itri.fh src/include/ cp src/util/bgj.fh src/include/ cp src/util/numerical_constants.fh src/include/ cp src/util/util_sgroup.fh src/include/ cp src/util/bgj_common.fh src/include/
Then build, using e.g.
export LARGE_FILES=TRUE export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=`pwd` export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all python" export PYTHONVERSION=2.7 export PYTHONHOME=/usr export BLASOPT="-L/opt/openblas/lib -lopenblas" export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_LOC=/usr/lib/openmpi/lib export MPI_INCLUDE=/usr/lib/openmpi/include export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" cd $NWCHEM_TOP/src make nwchem_config make FC=gfortran 1>make.log 2>make.err export FC=gfortran cd ../contrib ./getmem.nwchem
