Compiling latest nwchem latest snapshot without mpi

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Hello all,

Other people in my group have done this sort of compilation before, as a lot of our scripts utilize MPI to call nwchem. One did it on the snapshot only a little over a month ago. If nwchem is compiled with MPI then this causes a crash in the program when it is MPI-called. I keep receiving this error when compiling:

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 `/home/cmjohns6/nwchem/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

now since the build utilizes mpicc the C MPI program compiles just fine, but for some reason even if I use the below exports:

export NWCHEM_TOP="~/nwchem"
export NWCHEM_TARGET="LINUX64"
export ARMCI_NETWORK="SOCKETS"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export NWCHEM_MODULES="all"
export CC="mpicc"
export FC="mpif90"
export F77="mpif77"
export LIB_MPI=" "
export USE_MPI='n'
export USE_MPIF=
export USE_MPIF4=

Which includes specifying F77 and F90 to be the mpi compilers, the ga-5-3 configure INSISTS on using gfortran instead, which I think is what is leading to this error? Is there a simple modification I can make to the configure file in order to bypass this? Since this is kind of a minor error in the compiler check process I expect it can't be too bad. I'm just not seeing it.

Thanks,
-Cole

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Posts 1400
Cole
We no longer supported compiling NWChem without MPI.
Could you please send me the output of the command

mpif90 -show

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Quote:Edoapra Aug 29th 3:47 pm
Cole
We no longer supported compiling NWChem without MPI.
Could you please send me the output of the command

mpif90 -show


Here is the result:
[cmjohns6@gellmann ~]$ mpif90 -show
gfortran -I/opt/openmpi/include -pthread -I/opt/openmpi/lib -L/opt/openmpi/lib -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lm -ldl

This also seems strange to me that compilation without MPI is not supported, since one of my group members has very recently compiled nwchem without MPI no problem a month or so ago. How recent was this change? I mean the mpi compilers must be used in either case, but is it really not possible now?

Thanks,
-Cole

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Threads 9
Posts 1400
Please set
export USE_MPI=y
export MPI_HOME=/opt/openmpi
export MPI_INCLUDE=$MPI_HOME/include
export MPI_LIB=$MPI_HOME/lib
export LIBMPI="-pthread -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lm -ldl"


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