| 12:21:16 AM PDT - Thu, Oct 23rd 2014 |
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Hi Edoaprat,
Nwchem Application environment flags optimization after every possible option.Finally following Environment variable it is giving better progress,I hope almost 70% is complete installation. But still I am face error message.
Environment Variable of the system
export NWCHEM_TOP="/app/setups/Nwchem-6.5.revision26243-src.2014-09-10"
export NWCHEM_TARGET="LINUX64"
export ARMCI_NETWORK="OPENIB"
export ARMCI_OPENIB_DEVICE="mlx4_0"
export PYTHONVERSION=2.6.6
export PYTHONHOME=/root
export NWCHEM_MODULES="all"
export NWCHEM_MPIF_WRAP="mpif90"
export NWCHEM_MPIC_WRAP="mpicc"
export NWCHEM_MPICXX_WRAP="mpicxx"
export MPI_LOC="/app/openmpi-1.6.4"
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIB_MPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -lnuma -Wl,--export-dynamic -lrt -lnsl -lutil"
export NWCHEM_MODULES="all"
export USE_MPI="y"
export FC="gfortran"
export CC="gcc"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
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gfortran -L/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64 -L/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/src/tools/install/lib -o /app/setups/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 -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack -lblas -L/app/openmpi-1.6.4/lib -lmpi -libverbs
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwcutil.a(util_wallsec.o): In function `util_wallsec_':
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_wallsec.F:18: undefined reference to `mpi_wtime_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_wallsec.F:20: undefined reference to `mpi_wtime_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/src/util/util_wallsec.F:24: undefined reference to `mpi_wtime_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o): In function `parallel_recv_characters_':
Parallel-mpi.F:(.text+0x78b): undefined reference to `mpi_recv_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o): In function `parallel_recv_ivalues_':
Parallel-mpi.F:(.text+0x8b9): undefined reference to `mpi_recv_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o): In function `parallel_recv_values_':
Parallel-mpi.F:(.text+0xa13): undefined reference to `mpi_recv_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o): In function `parallel_send_characters_':
Parallel-mpi.F:(.text+0xab8): undefined reference to `mpi_send_'
/app/setups/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o): In function `parallel_send_ivalues_':
Parallel-mpi.F:(.text+0xb6c): undefined reference to `mpi_send_'
Manually while checking most of the above undefined reference symbol will resolve LIB_MPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -lnuma -Wl,--export-dynamic -lrt -lnsl -lutil" flags, But Here problem is while compiling it is using only the flags -L/app/openmpi-1.6.4/lib -lmpi rather than what we have specified LIB_MPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -lnuma -Wl,--export-dynamic -lrt -lnsl -lutil". So could you help us to solve this problem.
Thanks & Regards
Jaikumar S
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