Compiling NWChem with ARMCI NETWORK=MPI-TS

Clicked A Few Times	3:51:33 AM PDT - Fri, Oct 25th 2013 Dear all, I am trying to compile NWChem with MPI. The environment variables I use are the following: NWCHEM_TARGET=LINUX64 NWCHEM_MODULES=all ARMCI_NETWORK=MPI-TS LARGE_FILES=TRUE USE_NOFSCHECK=TRUE USE_MPI=y USE_MPIF=y USE_MPIF4=y MPI_LOC=/opt/openmpi-1.6.3 MPI_LIB=/opt/openmpi-1.6.3/lib MPI_INCLUDE=/opt/openmpi-1.6.3/include LIBMPI=-lmpi_f90 -lmpi_f77 -lmpi -lpthread Unfortunately, the compilation fails. The last lines of output from the "make" command are the following: configure: searching for MPI_TS... checking mpi.h usability... yes checking mpi.h presence... yes checking for mpi.h... yes checking for library containing MPI_Init... no configure: error: test for COMEX_NETWORK=MPI_TS failed configure: error: ../../ga-5-2/comex/configure failed for comex make[1]: *** [build/config.status] Error 1 make: *** [libraries] Error 1 I would appreciate very much suggestions that could lead to the solution of the problem. Thanks for your help.

Forum Vet	10:31:53 AM PDT - Fri, Oct 25th 2013 Please replace your LIBMPI definition with the following one LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl" If this still does not work, please upload $NWCHEM_TOP/src/tools/build/config.log to a location where we can view it. Cheers, Edo

Clicked A Few Times	4:07:52 AM PDT - Wed, Oct 30th 2013 Dear Edo, I changed the LIBMPI definition to the one you suggested, but still the compilation failed with error messages similar to the previous ones. The last few lines of output of the "make" command are as follows: checking minix/config.h usability... no checking minix/config.h presence... no checking for minix/config.h... no checking whether it is safe to define __EXTENSIONS__... yes checking whether a simple C MPI program compiles... yes configure: searching for MPI_TS... checking mpi.h usability... yes checking mpi.h presence... yes checking for mpi.h... yes checking for library containing MPI_Init... no configure: error: test for COMEX_NETWORK=MPI_TS failed configure: error: ../../ga-5-2/comex/configure failed for comex make[1]: *** [build/config.status] Error 1 make: *** [libraries] Error 1 The file $NWCHEM_TOP/src/tools/build/config.log is available here: https://webmail.unito.it/mailftp/uplister/get_file.php?file=ZmlsZXMvODIvRDcvMmI1OGRiZDAxNG... All help is appreciated.

Forum Vet	12:04:45 PM PDT - Wed, Oct 30th 2013 Torstein, Could you please post $NWCHEM_TOP/src/tools/build/comex/build.log (this file contains the details of the mpi_init failure) Could you also report the output of the command /opt/openmpi-1.6.3/bin/mpif90 -show

Clicked A Few Times	2:06:05 AM PDT - Thu, Oct 31st 2013 Dear Edo, In the location $NWCHEM_TOP/src/tools/build/comex there is no file called "build.log". The folder contains one file called "config.log". This file is different from the config.log file in $NWCHEM_TOP/src/tools/build/. The output of the command /opt/openmpi-1.6.3/bin/mpif90 -show is ifort -I/opt/openmpi-1.6.3/include -I/opt/openmpi-1.6.3/lib -L/opt/openmpi-1.6.3/lib -lmpi_f90 -lmpi_f77 -lmpi -lrt -lnsl -lutil -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil Thanks for your help. Regards, Torstein

Forum Vet	9:36:03 AM PDT - Thu, Oct 31st 2013 Quote:Tfjermestad Oct 31st 1:06 am Dear Edo, In the location $NWCHEM_TOP/src/tools/build/comex there is no file called "build.log". The folder contains one file called "config.log". This file is different from the config.log file in $NWCHEM_TOP/src/tools/build/. Yes, that's the one I need to look at. Sorry for mentioning build.log instead of config.log Could you post $NWCHEM_TOP/src/tools/build/comex/config.log

Clicked A Few Times	10:17:15 AM PDT - Thu, Oct 31st 2013 Here it is: https://webmail.unito.it/mailftp/uplister/get_file.php?file=ZmlsZXMvODIvRDcvMmI1OGRiZDAxNG... thanks for your help.

Forum Vet	10:43:04 AM PDT - Thu, Oct 31st 2013 MPI library compiled with icc? Torstein, After perusing the last config.log you posted, I think that the MPI library you are using was compiled with the Intel C compiler icc, and not with GNU's gcc. In order to be sure of this, please send me the output of mpicc -v and of mpicc -V On more thing, after examining the output ofmpif90 -show, I think it's better to use the following LIBMPI setting LIBMPI=" -lmpi_f90 -lmpi_f77 -lmpi -lrt -lnsl -lutil -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil"

Forum Regular	12:00:51 PM PDT - Thu, Oct 31st 2013 Hi Tfjermestad, The are some inconsistencies in the use of hyphens or underscores in the ARMCI_NETWORK names. Could you try ARMCI_NETWORK=MPI_TS instead of MPI-TS, please? Best wishes, Huub

Clicked A Few Times	1:46:46 AM PST - Mon, Nov 4th 2013 To Edo: output of mpicc -v: Using built-in specs. Target: x86_64-linux-gnu Configured with: ../src/configure -v --with-pkgversion='Debian 4.4.5-8' --with-bugurl=file:///usr/share/doc/gcc-4.4/README.Bugs --enable-languages=c,c++,fortran,objc,obj-c++ --prefix=/usr --program-suffix=-4.4 --enable-shared --enable-multiarch --enable-linker-build-id --with-system-zlib --libexecdir=/usr/lib --without-included-gettext --enable-threads=posix --with-gxx-include-dir=/usr/include/c++/4.4 --libdir=/usr/lib --enable-nls --enable-clocale=gnu --enable-libstdcxx-debug --enable-objc-gc --with-arch-32=i586 --with-tune=generic --enable-checking=release --build=x86_64-linux-gnu --host=x86_64-linux-gnu --target=x86_64-linux-gnu Thread model: posix gcc version 4.4.5 (Debian 4.4.5-8) Output of mpicc -V: gcc: '-V' option must have argument

Clicked A Few Times	2:44:08 AM PST - Mon, Nov 4th 2013 Hi again, With the new LIBMPI definition and ARMCI_NETWORK equal to MPI_TS instead of MPI-TS the last lines of output from the make command are the following: checking minix/config.h usability... no checking minix/config.h presence... no checking for minix/config.h... no checking whether it is safe to define __EXTENSIONS__... yes checking whether a simple C MPI program compiles... yes configure: searching for MPI_TS... checking mpi.h usability... yes checking mpi.h presence... yes checking for mpi.h... yes checking for library containing MPI_Init... no configure: error: test for COMEX_NETWORK=MPI_TS failed configure: error: ../../ga-5-2/comex/configure failed for comex make[1]: *** [build/config.status] Error 1 make: *** [libraries] Error 1 It seems like the output doesn't change very much.

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