Nwchem 6.3 checking whether a simple Fortran MPI program compiles... no
Just Got Here
1:23:00 AM PDT - Sun, Jul 28th 2013
I get the following error when trying to configure/compile nwchem 6.3.

configure: Fortran compiler
configure: 
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
checking for Fortran 77 compiler vendor... gnu
checking whether a simple Fortran MPI program compiles... no
configure: error: in `/media/truecrypt1/0-Richard/software/nwchem-6.3-src.2013-05-28/src/tools/build':
configure: error: could not compile simple Fortran MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1


Here is my build script/variables:

export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib/openmpi/lib/
export MPI_INCLUDE=/usr/local/include/openmpi/
export LIBRARY_PATH=$LIBRARY_PATH:/usr/local/lib/
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
cd $NWCHEM_TOP/src
make clean
make nwchem_config
make


I am running ubuntu 12.04LTS gcc 4.8.1 gfortran 4.8.1 and openmpi 1.6.5

I am not sure how to solve this.

Forum Vet
12:11:34 PM PDT - Mon, Jul 29th 2013
Could you please post the output of the following commands:
1) which mpif90
2) mpif90 -show
3) mpif90 -V

Just Got Here
6:14:47 AM PDT - Thu, Aug 1st 2013
richard@D-reoverstreet:~/0-Richard$ which mpif90
/usr/local/bin/mpif90
richard@D-reoverstreet:~/0-Richard$ mpif90 -show
gfortran -I/usr/local/include -pthread -I/usr/local/lib -L/usr/local/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl
richard@D-reoverstreet:~/0-Richard$ mpif90 -V
gfortran: error: unrecognized command line option ‘-V’
gfortran: fatal error: no input files
compilation terminated.
richard@D-reoverstreet:~/0-Richard$

Forum Vet
10:09:41 AM PDT - Thu, Aug 1st 2013
These are the env. variables you need to set according to the mpif90 output you posted

export MPI_LOC=/usr/local
export MPI_INCLUDE="$MPI_LOC"/include
export MPI_LIB="$MPI_LOC"/lib
export LD_LIBRARY_PATH=$MPI_LIB:$LD_LIBRARY_PATH
export LIBMPI="-pthread -lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl"

Gets Around
1:28:50 AM PDT - Sat, Sep 13th 2014
Quote:Edoapra Jul 29th 12:11 pm
Could you please post the output of the following commands:
1) which mpif90
2) mpif90 -show
3) mpif90 -V


hello,
I having the same problem installing NWCHEM 6.3
But when Itried your commands I got following:
[abhisek@localhost src]$ which mpif90
~/opt/openmpi/bin/mpif90
[abhisek@localhost src]$ mpif90 -show
--------------------------------------------------------------------------
No underlying compiler was specified in the wrapper compiler data file
(e.g., mpicc-wrapper-data.txt)
--------------------------------------------------------------------------
[abhisek@localhost src]$ mpif90 -v
--------------------------------------------------------------------------
No underlying compiler was specified in the wrapper compiler data file
(e.g., mpicc-wrapper-data.txt)
--------------------------------------------------------------------------
[abhisek@localhost src]$



Please help me out.
thank you.

Forum Vet
6:49:53 AM PDT - Sat, Sep 13th 2014
Neo
Your MPI installation is not quite functional.
Unfortunately, I am not much of help on that side.
The only suggested I might give you is to download the source code of Mpich or OpenMPi and compile it.


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