Compiling 6.5. Erorr

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Just Got Here
Threads 1
Posts 3
1:47:40 AM PDT - Wed, Sep 30th 2015
Hi all users

I use this instruction http://www.attaccalite.com/install-nwchem-6-5-on-linux-mint-17-1-64bit/
And i have trouble
...........

/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_input.o): In function `dntmc_input_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:65: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:69: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:77: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_input.F:81: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_deallocate_arrays_':
gibbs.F:(.text+0x217): undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_restart_post_':
gibbs.F:(.text+0x17e67): undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_allocate_arrays_':
gibbs.F:(.text+0x17ff6): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x180e8): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x1812a): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x18172): undefined reference to `ma_push_get_'
gibbs.F:(.text+0x181be): undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o):gibbs.F:(.text+0x181f1): more undefined references to `ma_push_get_' follow
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(gibbs.o): In function `dntmc_gibbs_':
gibbs.F:(.text+0x1957d): undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_getspecgeom_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:201: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:205: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:209: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:217: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:220: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o):/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:223: more undefined references to `ma_push_get_' follow
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_getspecgeom_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:288: undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:306: undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_getspecinfo_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:54: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:58: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:63: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:81: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:98: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o):/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:465: more undefined references to `ma_push_get_' follow
/MD/azat/NWCHEM-6.5/lib/LINUX64/libdntmc.a(dntmc_setgeom.o): In function `dntmc_setcoords_':
/MD/azat/NWCHEM-6.5/src/dntmc/dntmc_setgeom.F:479: undefined reference to `ma_chop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libccca.a(ccca_utils.o): In function `ccca_setup_basis_':
/MD/azat/NWCHEM-6.5/src/ccca/ccca_utils.F:71: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/ccca/ccca_utils.F:97: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libnwcutil.a(geom_fragment.o): In function `geom_fragment_':
/MD/azat/NWCHEM-6.5/src/geom/geom_fragment.F:91: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/geom/geom_fragment.F:145: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/lib/LINUX64/libnwcutil.a(corr_mk_ref.o): In function `corr_mk_ref_':
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:240: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:244: undefined reference to `ma_push_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:445: undefined reference to `ma_alloc_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:449: undefined reference to `ma_alloc_get_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:520: undefined reference to `ma_pop_stack_'
/MD/azat/NWCHEM-6.5/src/util/corr_mk_ref.F:522: undefined reference to `ma_pop_stack_'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
Edited On 3:01:32 AM PDT - Wed, Sep 30th 2015 by KAZat

Forum Vet
Threads 4
Posts 936
4:34:44 PM PDT - Wed, Sep 30th 2015
Please follow the instructions at
http://www.nwchem-sw.org/index.php/Compiling_NWChem#How-to:_Linux_platforms

Just Got Here
Threads 1
Posts 3
6:50:57 AM PDT - Thu, Oct 1st 2015
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

Forum Vet
Threads 4
Posts 936
6:10:28 PM PDT - Thu, Oct 1st 2015
Could you please try the 6.6 beta version since the MPI part of the installation has been simplified?
http://www.nwchem-sw.org/index.php/Compiling_NWChem#How-to:_Linux_platforms

Download instructions at
http://www.nwchem-sw.org/index.php/Download#Download_the_beta_version_of_the_NWChem_6.6_Re...

Just Got Here
Threads 1
Posts 3
6:51:36 AM PDT - Mon, Oct 5th 2015
Install 6.6
Im sorry, I have some problem with openblas
make[1]: Entering directory `/MD/azat/nwchem-6.6/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/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-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/MD/azat/nwchem-6.6/src/include -I/MD/azat/nwchem-6.6/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-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory `/MD/azat/nwchem-6.6/src'
gfortran -Wl,--export-dynamic -L/MD/azat/nwchem-6.6/lib/LINUX64 -L/MD/azat/nwchem-6.6/src/tools/install/lib -o /MD/azat/nwchem-6.6/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 -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -L/MD/azat/Openblas/lib -lopenblas64 -lnwclapack -lnwcblas -L/usr/lib64/mpi/gcc/openmpi/lib64 -lmpi_usempi -lmpi_mpifh -lmpi -lrt -lm -lnwcutil
/usr/lib64/gcc/x86_64-suse-linux/4.8/../../../../x86_64-suse-linux/bin/ld: cannot find -lopenblas64
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
My install steps:
type "make" to detect the CPU automatically.
make DEBUG=1
make install PREFIX=your_installation_directory
Link with libopenblas.a or -lopenblas for shared library.
Or for -lopenblas64 I need download another program? (zypper cant find)
Thank you
Edited On 6:52:58 AM PDT - Mon, Oct 5th 2015 by KAZat

Forum Vet
Threads 4
Posts 936
9:18:20 AM PDT - Mon, Oct 5th 2015
Kazat
What linux distribution are you using (e.g. Ubuntu, Debian, Centos, RedHat, Suse, etc..)?
Have you installed OpenBlas?
What is the output of the command
ls -l /MD/azat/Openblas/lib

Could you try to install -- as a first baseline -- NWChem with the internal BLAS library by defining USE_INTERNALBLAS=y
?


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