From NWChem
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| 5:50:57 AM PDT - Thu, Oct 1st 2015 |
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Edoapra, thankyou for you answer. I used your instructions, compiling making, but after long time i have next error
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/NWCHEM-6.5/src/include -I/MD/azat/NWCHEM-6.5/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/NWCHEM-6.5'" -DNWCHEM_BRANCH="'6.5'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/NWCHEM-6.5/src/include -I/MD/azat/NWCHEM-6.5/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/MD/azat/NWCHEM-6.5'" -DNWCHEM_BRANCH="'6.5'" -c -o stubs.o stubs.F
gfortran -L/MD/azat/NWCHEM-6.5/lib/LINUX64 -L/MD/azat/NWCHEM-6.5/src/tools/install/lib -o /MD/azat/NWCHEM-6.5/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 -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack -lblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_f90 -lmpi_f77 -lmpi -lpthread
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lmpi_f90
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lmpi_f77
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
Im not understand, why he is search in other directory?
declare -x PATH="/usr/lib64/mpi/gcc/openmpi/bin
declare -x MPI_INCLUDE="/usr/lib64/mpi/gcc/openmpi/include"
declare -x MPI_LIB="/usr/lib64/mpi/gcc/openmpi/lib64"
declare -x MPI_LOC="/usr/lib64/mpi/gcc/openmpi"
declare -x LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
Maybe version 1.7 is not supported?
mpif90: Open MPI 1.7.2 (Language: Fortran)
which mpif90 /usr/lib64/mpi/gcc/openmpi/bin/mpif90
more information
gcc -I/usr/lib64/mpi/gcc/openmpi/include/openmpi/opal/mca/hwloc/hwloc152/hwloc/include -I/usr/lib64/mpi/gcc/openmpi/include/openmpi/opal/mca/event/libevent2019/libevent -I/usr/lib64/mpi/gcc/openmpi/include/openmpi/opal/mca/event/libevent2019/libevent/include -I/usr/lib64/mpi/gcc/openmpi/include -I/usr/lib64/mpi/gcc/openmpi/include/openmpi -pthread -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi
gfortran -I/usr/lib64/mpi/gcc/openmpi/include -pthread -I/usr/lib64/mpi/gcc/openmpi/lib64 -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi
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