From NWChem
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| 7:49:08 AM PDT - Wed, Apr 25th 2012 |
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Dear people,
I have some issues with kompilation under cygwin (Windows 7). I managed to kompile without MPI, and nwchem seems to work. Hoewever, we have a machine with two processors and six cores each, so I want to kompile with MPI (using MPICH2). I'm using the following environmental variables:
setenv NWCHEM_TOP /home/don2/ivo/nwchem-6.1
setenv NWCHEM_TARGET CYGWIN
setenv NWCHEM_MODULES all
setenv FC gfortran
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv LIBMPI "-lmpich -lopa -lmpl -lrt -lpthread"
setenv MPI_LIB /home/don2/ivo/mpilndir/lib
setenv MPI_INCLUDE /home/don2/ivo/mpilndir/include
This fails however, and this is the end of the make.log:
gfortran -Wextra -ffast-math -march=pentium4 -mtune=pentium4 -Xlinker --export-dynamic -L/home/don2/ivo/nwchem-6.1/lib/CYGWIN -L/home/don2/ivo/nwchem-6.1/src/tools/install/lib -o /home/don2/ivo/nwchem-6.1/bin/CYGWIN/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack -lblas -llapack -lblas -L/home/don2/ivo/mpilndir/lib -lmpich -lopa -lmpl -lrt -lpthread -lm
/usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../i686-pc-cygwin/bin/ld: warning: --export-dynamic is not supported for PE targets, did you mean --export-all-symbols?
/usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../i686-pc-cygwin/bin/ld: cannot find -lmpich
/usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../i686-pc-cygwin/bin/ld: cannot find -lopa
/usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../i686-pc-cygwin/bin/ld: cannot find -lmpl
collect2: ld returned 1 exit status
GNUmakefile:38: recipe for target `all' failed
make: *** [all] Error 1
This tells me that the linker cannot find the MPI libraries in the MPI_INCLUDE directory, but I don't understand why.
Please help, thanks in advance.
Ivo
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