Compiling NWChem in MAC

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Forum >> NWChem's corner >> Compiling NWChem

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Posts 6
7:03:14 PM PDT - Tue, Sep 29th 2015
Dear all,

I am trying to compile NWChem with MPI. The environment variables I use are the following:

NWCHEM_TARGET=MACX64
NWCHEM_MODULES=all
ARMCI_NETWORK=MPI-TS
LARGE_FILES=TRUE
USE_NOFSCHECK=TRUE
USE_MPI=y
USE_MPIF=y
USE_MPIF4=y
MPI_LIB=/usr/local/lib
MPI_INCLUDE=/usr/local/include
I have tried the following libraries:
LIBMPI=-lmpi_f90 -lmpi_f77 -lmpi -lpthread
LIBMPI=-lfmpich -lmpich -lpmpich
LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl"
LIBMPI=" -lmpifort -lmpi -lpmpi -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
Threads 4
Posts 934
4:39:38 PM PDT - Wed, Sep 30th 2015
Could you please try the 6.6 beta version since the MPI part of the installation has been simplified?
http://www.nwchem-sw.org/index.php/Compiling_NWChem#Compilation_of_NWChem_6.6_on_Mac_OS_X_...

Download instructions at
http://www.nwchem-sw.org/index.php/Download#Download_the_beta_version_of_the_NWChem_6.6_Re...

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Threads 2
Posts 6
3:14:33 PM PDT - Sat, Oct 3rd 2015
Thanks a lot!!! The new version got installed without any problems. I followed all the instructions specified on the page step by step.

Clicked A Few Times
Threads 2
Posts 6
3:14:53 PM PDT - Sat, Oct 3rd 2015
Thanks a lot!!! The new version got installed without any problems. I followed all the instructions specified on the page step by step.

Clicked A Few Times
Threads 2
Posts 6
3:14:55 PM PDT - Sat, Oct 3rd 2015
Thanks a lot!!! The new version got installed without any problems. I followed all the instructions specified on the page step by step.


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