compiling nwchem with mpich2

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Forum >> NWChem's corner >> Compiling NWChem

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7:26:26 AM PDT - Mon, Jul 30th 2012
/opt/mpich2/gnu/bin/mpif90 -c -i8 -g -I. -I/home/fan_group/nwchem-6.1.1/src/include -I/home/fan_group/nwchem-6.1.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DBASIS_LIBRARY="'/home/fan_group/nwchem-6.1.1/src'" basis.F
/opt/mpich2/gnu/bin/mpif90 -c -i8 -g -I. -I/home/fan_group/nwchem-6.1.1/src/include -I/home/fan_group/nwchem-6.1.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DBASIS_LIBRARY="'/home/fan_group/nwchem-6.1.1/src'" bas_input.F
cc1: error: unrecognized command line option "-i8"
cc1: error: unrecognized command line option "-i8"
make[1]: *** [/home/fan_group/nwchem-6.1.1/lib/LINUX64/libnwcutil.a(basis.o)] Error 1
make[1]: *** Waiting for unfinished jobs....
make[1]: *** [/home/fan_group/nwchem-6.1.1/lib/LINUX64/libnwcutil.a(bas_input.o)] Error 1
make: *** [libraries] Error 1

Forum Vet
Threads 3
Posts 855
11:24:15 AM PDT - Mon, Jul 30th 2012
Please set FC=gfortran
Since you have set FC=/opt/mpich2/gnu/bin/mpif90, the NWChem makefile structure gets confused and tries the -i8 option.
Please set
FC=gfortran
since gfortran is recognized by the NWChem makefile structure.

Cheers, Edo

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Threads 3
Posts 6
6:34:32 PM PDT - Mon, Jul 30th 2012
After I set FC=gfortran, I got error as following:

make[1]: warning: -jN forced in submake: disabling jobserver mode.
gfortran -fdefault-integer-8 -Wextra -Wuninitialized -g -O -I. -I/home/fan_group/nwchem-6.1.1/src/include -I/home/fan_group/nwchem-6.1.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/fan_group/nwchem-6.1.1'" -DNWCHEM_BRANCH="'6.1.1'" -c -o nwchem.o nwchem.F
gfortran -fdefault-integer-8 -Wextra -Wuninitialized -g -O -I. -I/home/fan_group/nwchem-6.1.1/src/include -I/home/fan_group/nwchem-6.1.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/fan_group/nwchem-6.1.1'" -DNWCHEM_BRANCH="'6.1.1'" -c -o stubs.o stubs.F
gfortran -L/home/fan_group/nwchem-6.1.1/lib/LINUX64 -L/home/fan_group/nwchem-6.1.1/src/tools/install/lib -o /home/fan_group/nwchem-6.1.1/bin/LINUX64/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 -L/home/fan_group/intel/mkl/10.2.5.035/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_lapack -llapack -lblas -L/opt/mpich2/gnu/lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil
/usr/bin/ld: cannot find -lmpi_f90
collect2: ld returned 1 exit status
make: *** [all] Error 1


Quote:Edoapra Jul 30th 6:24 pm
Since you have set FC=/opt/mpich2/gnu/bin/mpif90, the NWChem makefile structure gets confused and tries the -i8 option.
Please set
FC=gfortran
since gfortran is recognized by the NWChem makefile structure.

Cheers, Edo

Forum Vet
Threads 3
Posts 855
9:55:06 AM PDT - Tue, Jul 31st 2012
need to extract MPI definitions from
Your MPI_LIB and LIBMPI definitions are not setup correctily.
Some standard definitions are described at

http://www.nwchem-sw.org/index.php/Compiling_NWChem#Setting_up_the_proper_environment_vari...

If this is not of help, please run the command

/opt/mpich2/gnu/bin/mpif90 -show

and use the output to define MPI_LIB and LIBMPI.

Please let me know if you need more assistance


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