Showing posts with label stdio.fh. Show all posts
Showing posts with label stdio.fh. Show all posts

18 February 2013

340. Issues when compiling Nwchem 6.1.1 -- missing *.fh in src/include

The problem:
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