Nwchem-6.6.revision27645-src.2015-09-30: problems building against external ga
Gets Around
8:19:54 AM PDT - Thu, Oct 1st 2015
Hi,

i'm trying to build the beta version. First please rename the directory inside of the tar file
to correspond to the tarfile name: Nwchem-6.6 -> Nwchem-6.6.revision27645-src.2015-09-30.
Changing the dir name inside of the tar file (my subjective feeling is: at almost every release)
breaks automatic build scripts in Fedora.
I need help in debugging the following problem, for the 32-bit build on CentOS 6.
It's a clean build, and I'm not applying any patches:

gfortran  -c  -m32 -march=pentium4 -mtune=pentium4 -g -g -O0  -I. -I/usr/include/openmpi-i386 -I/builddir/build/BUILD/Nwchem-6.6.revision27645-src.2015-09-30/src/include -I/usr/include/openmpi-i386 -DLINUX -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG -DNEED_LOC -DNOFSCHECK -DJOBTIMEPATH=\"/builddir/build/BUILD/Nwchem-6.6.revision27645-src.2015-09-30/bin/LINUX\" -DNWCHEM_LONG_PATHS -DNWCHEM_SRCDIR="\"/builddir/build/BUILD/Nwchem-6.6.revision27645-src.2015-09-30/src\"" -DBYTE_SHORT_PACKING   -DBYTE_SHORT_PACKING    util_nwchem_version.F
make[1]: *** No rule to make target `/builddir/build/BUILD/Nwchem-6.6.revision27645-src.2015-09-30/lib/LINUX/libnwcutil.a(util_ga_version.o)', needed by `/builddir/build/BUILD/Nwchem-6.6.revision27645-src.2015-09-30/lib/LINUX/libnwcutil.a'.  Stop.
make: *** [libraries] Error 1
error: Bad exit status from /var/tmp/rpm-tmp.9w4Bji (%build)


Note that due to packaging requirements on Fedora Nwchem is built against ga available on Fedora
and maintained by David Brown: http://pkgs.fedoraproject.org/cgit/ga.git/
This is done by simply removing the tools source directory and related information in the rpmbuild spec file,
before starting the Nwchem compilation:

m -rf src/tools
sed -i "/^include.*makecoms\.h/d" src/GNUmakefile
sed -i "/^include.*makemp\.h/d" src/GNUmakefile
sed -i "/.*-C tools configure_ga$/d" src/GNUmakefile
sed -i "s/NW_CORE_SUBDIRS = tools/NW_CORE_SUBDIRS =/" src/config/makefile.h
sed -i "s|INCPATH =.*|INCPATH = -I\$(MPI_INCLUDE)|" src/config/makefile.h
sed -i "s|-lga -larmci|-L\$(MPI_LIB) -lga -larmci|" src/config/makefile.h


The full Nwchem build log is available at https://kojipkgs.fedoraproject.org//work/tasks/4950/11294950/build.log

Forum Vet
9:14:52 AM PDT - Thu, Oct 1st 2015
1) I would rather keep the directory name to nwchem-6.6 (lowercase). Would it be hard to modify your rpm scripts?

2) your failure in compiling util_ga_version.F is due to the fact that you are using an external ga.
I will update the tarballs later today with pre-generated util_ga_version.F

Forum Vet
6:28:02 PM PDT - Thu, Oct 1st 2015
The tarballs have been updated with a pre-generated util_ga_version.F
This is going to prevent the compilation failure you have observed.
The source of the routine is the following
      subroutine util_ga_version(garev)
      implicit none
      character*(*) garev
      garev="10587"
      end


However, since you are not using GA shipped with NWChem (a choice that I don't personally agree with),
it would be better if you replace the garev= line with something that shows the origin of the ga used.
For example
      subroutine util_ga_version(garev)
      implicit none
      character*(*) garev
      garev="external ga 5.4 rpm"
      end

Gets Around
6:05:33 AM PDT - Fri, Oct 2nd 2015
Quote:Edoapra Oct 1st 9:14 am
1) I would rather keep the directory name to nwchem-6.6 (lowercase). Would it be hard to modify your rpm scripts?

2) your failure in compiling util_ga_version.F is due to the fact that you are using an external ga.
I will update the tarballs later today with pre-generated util_ga_version.F


1) I've already changed the spec file to use "nwchem-X.Y" (with X, Y being digits).
Please keep this convention for the releases (in addition to http://nwchemgit.github.io/Special_AWCforum/st/id1144/naming_convention_of_the_tar...)

2) the Nwchem-6.6.revision27646-src.2015-10-01 compiles and the large majority of doafewqmtests.mpi tests pass
on CentOS6, CentOS7 or Fedora.
For garev I use:

sed -i 's|garev=".*"|garev="Fedora/EPEL"|' src/util/util_ga_version.F


Forum >> NWChem's corner >> Compiling NWChem