All,
I am trying to compile NWChem 6.6 with IntelMPI. However, I get the following error during configuration:
...
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... yes
checking for Fortran 77 flag to suppress info messages... none
checking how to get verbose linking output from gfortran... -v
checking for Fortran 77 libraries of gfortran... -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/shared/intel/composer_xe_2015.2.164/ipp/lib/intel64 -L/shared/intel/composer_xe_2015.2.164/compiler/lib/intel64 -L/shared/intel/composer_xe_2015.2.164/mkl/lib/intel64 -L/shared/intel/composer_xe_2015.2.164/tbb/lib/intel64/gcc4.4 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../.. -lgfortranbegin -lgfortran -lm
checking whether FLIBS needs -lgcc_s... no
checking for gfortran flag to add single underscore to external names... none
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore
checking how to pass symbols to preprocessed gfortran... -D
checking whether gfortran needs a flag to compile fixed format source... none
checking whether gfortran needs a flag to compile inconsistent types... none
checking for desired Fortran INTEGER size... 8
checking for INTEGER size compile flag... -fdefault-integer-8
checking for -fno-aggressive-loop-optimizations support in Fortran 77 compiler...
checking size of Fortran INTEGER... 8
checking size of Fortran REAL... 4
checking size of Fortran DOUBLE PRECISION... 8
checking for dtime... no
checking for etime... no
checking for gfortran flush routine... flush
checking for flag to disable gfortran main when linking with C main...
checking for routines to access the command line from Fortran... yes
checking whether Fortran hidden string length convention is after args...
configure: error: f2c string convention is neither after args nor after string
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory `/data009/gb_lab/rahulsn/nwchem-6.6/src/tools'
make: *** [libraries] Error 1
The environment variables that I have used :
export NWCHEM_TOP=/work/gb_lab/rahulsn/nwchem-6.6/
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export NWCHEM_MODULES=all
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LIB=/shared/intel/impi_latest/lib64/
export MPI_INCLUDE=/shared/intel/impi_latest/include64/
export USE_64TO32=N
export ARMCI_NETWORK=OPENIB
export LIBMPI=" -lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"
Any help on how to get this resolved is appreciated!
Thanks much,
|