Compiling NWChem 6.3 on OpenSuSe 12.1 w. MPICH

Clicked A Few Times

7:09:23 AM PDT - Mon, Oct 21st 2013

Dear community,

i have the following problem already in the tools with the GA library.
Here is the error message

../../ga-5-2/comex/src-mpi/comex.c: In function 'comex_malloc':
../../ga-5-2/comex/src-mpi/comex.c:2122:24: error: 'MPI_IN_PLACE' undeclared (first use in this function)
../../ga-5-2/comex/src-mpi/comex.c:2122:24: note: each undeclared identifier is reported only once for each function it appears in
make[5]: *** [src-mpi/comex.lo] Fehler 1
make[5]: *** Warte auf noch nicht beendete Prozesse...
make[4]: *** [all] Fehler 2
make[3]: *** [all-recursive] Fehler 1
make[2]: *** [all] Fehler 2
make[1]: *** [build/.libs/libga.a] Fehler 1
make: *** [libraries] Fehler 1

i use mpich2 at the location /opt/mpich/ch-p4/
my environment variables are

NWCHEM_TARGET=LINUX64
NWCHEM_MODULES=all
MPI_INCLUDE=/opt/mpich/ch-p4/include/
LIBMPI=-lpmpich  -lmpich -lopa -lmpl -lpthread -lmpichf90 -lfmpich -lmpich -lpmpich
USE_MPIF=yes
NWCHEM_TOP=/programme/nwchem-6.3-src.2013-05-28/
USE_MPI=y
MPI_LIB=/opt/mpich/ch-p4/lib64/
PATH=/home/alex/bin:/usr/local/bin:/usr/bin:/sbin:/usr/sbin:/bin:/usr/bin/X11:/usr/X11R6/bin:/usr/games:/usr/lib64/jvm/:/opt/mpich/ch-p4/bin/
ARMCI_NETWORK=MPI-TS
MPI_LOC=/opt/mpich/ch-p4/
FC=gfortran
USE_MPI4=yes

Any help on this topic would be greatly appreciated!
Best
Alex

Forum Vet

9:15:53 AM PDT - Mon, Oct 21st 2013
MPICH version
Alex, What version of mpich are you using? You might be able to get it with the command mpirun -info Could you please try to check the existence of the MPI_IN_PLACE in your mpi header files? Please send us the output of the command grep MPI_IN_PLACE $MPI_INCLUDE/*h

Clicked A Few Times

1:11:48 PM PDT - Mon, Oct 21st 2013

mpirun -info is not supported by the mpirun package

rpm -qa  | grep mpich
mpich-devel-1.2.7p1-227.1.3.x86_6
mpich-1.2.7p1-227.1.3.x86_64

1.2.7p1?
do I see correctly that the official repos contained those old versions (the recent is the 3.X ?) ?

grep MPI_IN_PLACE /opt/mpich/ch-p4/include

delivered no result; I checked the openmpi include files of onother machine, here i got the entry.

Should I first try a more recent build of mpich ?
I am now two days off fo a workshop.I will try further on thursday. Thank you for your help!

Forum Vet

3:00:29 PM PDT - Mon, Oct 21st 2013
Quote: grep MPI_IN_PLACE /opt/mpich/ch-p4/include delivered no result; I checked the openmpi include files of onother machine, here i got the entry. Should I first try a more recent build of mpich ? Yes, I think so. You download the Mpich source code from http://mpich.org, it is fairly straightforward to compile and install.

Clicked A Few Times

4:19:23 AM PDT - Thu, Oct 31st 2013
I have now switched to openMPI as the process to build MPICH2 from source turned out to be quite puzzling, With openMPI compiling runs smoothly. Thanks again for the hint!

Forum Vet

9:36:59 AM PDT - Thu, Oct 31st 2013
Quote:CoolEsza Oct 31st 3:19 am I have now switched to openMPI as the process to build MPICH2 from source turned out to be quite puzzling, With openMPI compiling runs smoothly. Thanks again for the hint! You're welcome

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