.This is a followup question on the pscale(dot)c(310): undefined DLAMCHS identifier error .I tried to change NWCHEM_TARGET variable from all to LINUX64 , my configuration file:
# This file was auto-generated by /home/d3y133/nwchem-releases/nwchem-6.5/contrib/distro-tools/build_nwchem
export NWCHEM_TOP=/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
#export NWCHEM_MPIF_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpiifort
export NWCHEM_MPIF_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpif90
export NWCHEM_MPIC_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpiicc
export NWCHEM_MPICXX_WRAP=/opt/intel/impi/5.0.1.035/intel64/bin/mpicxx
export USE_NOFSCHECK=Y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_CPPRESERVE=y
export MPI_HOME=/opt/intel/impi/5.0.1.035/intel64/
export MPI_INCLUDE="$MPI_HOME"/include
export MPI_LIB="$MPI_HOME"/lib
export LIBMPI="-lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"
export FC=ifort
export CC=icc
export CXX=icpc
export FOPTIMIZE=" -O2 "
export COPTIMIZE=" -O2 "
export ARMCI_DEFAULT_SHMMAX_UBOUND=65536
export MKLROOT=/opt/intel/composer_xe_2015.0.090/mkl/
export SCALAPACK_LIB="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_core -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lmkl -openmp -lm"
export SCALAPACK="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_core -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -mkl -openmp"
#export SCALAPACK="$SCALAPACK_LIB"
export LAPACK_LIB="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_lapack95_ilp64 -lmkl_core -mkl -openmp -lpthread -lm"
export BLAS_LIB="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_blas95_ilp64 -lmkl_core"
#export BLAS_LIB="$LAPACK_LIB"
export BLASOPT="-L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_blas95_ilp64 -lmkl_core"
#export BLASOPT="$LAPACK_LIB"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export LAPACK_SIZE=8
export ARMCI_NETWORK=MPI-TS
export MSG_COMMS=MPI
export PYTHON_EXE=/usr/bin/python
export PYTHONVERSION=2.6
export USE_PYTHON64=yes
export PYTHONPATH=/usr/lib64/python2.6/site-packages/
export PYTHONHOME=/usr
export PYTHONLIBTYPE=so
export USE_OPENMP=1
export USE_OFFLOAD=1
function renwc()
{
make FC=$FC ; pushd $NWCHEM_TOP/src ; make FC=$FC link ; popd
}
i am getting following error:
xiar r /home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libccca.a task_ccca.o ccca_utils.o
xiar: executing 'ar'
ar: creating /home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libccca.a
echo /home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libccca.a
/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libccca.a
make nwchem.o stubs.o
make[1]: warning: -jN forced in submake: disabling jobserver mode.
Converting nwchem.F -> nwchem.f
Converting stubs.F -> stubs.f
ifort -c -i8 -align -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qopt-report-phase=offload -qoffload-option,mic,compiler,"-align array64byte" -align array64byte -watch=mic_cmd -fimf-arch-consistency=true -O2 -g -fp-model source stubs.f
ifort -c -i8 -align -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qopt-report-phase=offload -qoffload-option,mic,compiler,"-align array64byte" -align array64byte -watch=mic_cmd -fimf-arch-consistency=true -O2 -g -fp-model source nwchem.f
ifort -i8 -align -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qopt-report-phase=offload -qoffload-option,mic,compiler,"-align array64byte" -align array64byte -watch=mic_cmd -fimf-arch-consistency=true -O2 -g -fp-model source -Wl,--export-dynamic -L/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64 -L/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/src/tools/install/lib -o /home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/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 -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr/lib64/python2.6/config/libpython2.6.so -L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_core -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -mkl -openmp -L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_blas95_ilp64 -lmkl_core -L/opt/intel/impi/5.0.1.035/intel64//lib -lmpigf -lmpi -lmpigi -ldl -lrt -lpthread -loffload -lnwcutil -lpthread -lutil -ldl -lz
MIC command line:
ifort -i8 -align -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qopt-report-phase=offload -align array64byte -fimf-arch-consistency=true -O2 -g -fp-model source -L/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64 -L/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/src/tools/install/lib -o /home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/bin/LINUX64/nwchem -Wl,--whole-archive /tmp/iforth72lEOMIC.a -Wl,--no-whole-archive -Wl,--whole-archive /tmp/ifortGZ7UYCMIC.a -Wl,--no-whole-archive -Wl,--whole-archive /tmp/iforth72lEOMIC.a -Wl,--no-whole-archive -Wl,--whole-archive /tmp/iforth72lEOMIC.a -Wl,--no-whole-archive -L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -mkl -openmp -L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -L/opt/intel/impi/5.0.1.035/intel64//lib -Wl,--whole-archive /tmp/iforth72lEOMIC.a -Wl,--no-whole-archive -align array64byte
/tmp/iforth72lEOMIC.a(util_mic_support.o): In function `util_mic_set_affinity_':
/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_mic_support.c:176: multiple definition of `util_mic_set_affinity_'
/tmp/iforth72lEOMIC.a(util_mic_support.o):/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_mic_support.c:176: first defined here
/tmp/iforth72lEOMIC.a(util_mic_support.o): In function `util_mic_set_affinity_':
/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_mic_support.c:176: multiple definition of `util_mic_set_affinity_'
/tmp/iforth72lEOMIC.a(util_mic_support.o):/home/puneet/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_mic_support.c:176: first defined here
x86_64-k1om-linux-ld: skipping incompatible /opt/intel/composer_xe_2015.0.090/mkl/lib/intel64//libmkl_intel_ilp64.so when searching for -lmkl_intel_ilp64
x86_64-k1om-linux-ld: skipping incompatible /opt/intel/composer_xe_2015.0.090/mkl/lib/intel64//libmkl_intel_ilp64.a when searching for -lmkl_intel_ilp64
x86_64-k1om-linux-ld: skipping incompatible /opt/intel/composer_xe_2015.0.090/mkl/lib/intel64//libmkl_intel_ilp64.so when searching for -lmkl_intel_ilp64
x86_64-k1om-linux-ld: skipping incompatible /opt/intel/composer_xe_2015.0.090/mkl/lib/intel64//libmkl_intel_ilp64.a when searching for -lmkl_intel_ilp64
x86_64-k1om-linux-ld: skipping incompatible /opt/intel/composer_xe_2015.0.090/mkl/lib/intel64//libmkl_intel_thread.so when searching for -lmkl_intel_thread
x86_64-k1om-linux-ld: skipping incompatible /opt/intel/composer_xe_2015.0.090/mkl/lib/intel64//libmkl_intel_thread.a when searching for -
NOTE: i have patched my source with [1]
Complete make error log is uploaded here :[2]
Any hints/Help will be very fruitful
Awaiting your reply
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