NWCHEM 6-6 on Mageia 5


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6:13:45 AM PDT - Tue, Aug 30th 2016
Hi all,


My system:
                                                                                • OPENMPI ****************************************
OPENMPI distro standart
mpif90 -show
gfortran -I/usr/include -pthread -I/usr/lib64 -Wl,-rpath -Wl,/usr/lib64 -Wl,--enable-new-dtags -L/usr/lib64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi


                                                                                • MATH LIBS ****************************************
I use ACML, but distro provides LAPACK, BLAS, parpack and NO Scalapack.
export BLASOPT="-L/opt/amd/acml-5.3.1/gfortran64_int64/lib -lacml"

                                                                                • COMPILE NWCHEM ******************************
Install SCRIPT:

  1. !/bin/bash
export NWCHEM_TOP="/opt/nwchem-6.6"
export NWCHEM_TARGET="LINUX64"

export CC="mpicc"
export FC="mpif90"

export TCGRSH="/usr/bin/ssh"
export ARMCI_NETWORK="MPI-TS"

export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export MPI_LIB="/usr/lib64"
export MPI_INCLUDE="/usr/include"

export NWCHEM_MODULES="all python"
export USE_NOFSCHECK="TRUE"
export USE_NOIO="TRUE"
  1. export "LIB_DEFINES -DDFLT_TOT_MEM=16777216"
export MRCC_THEORY="TRUE"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export MPI_LIB="/usr/lib64"
export MPI_INCLUDE="/usr/include"

export NWCHEM_MODULES="all python"
export USE_NOFSCHECK="TRUE"
export USE_NOIO="TRUE"
  1. export "LIB_DEFINES -DDFLT_TOT_MEM=16777216"
export MRCC_THEORY="TRUE"

export USE_PYTHONCONFIG="y"
export PYTHONHOME="/usr"
export PYTHONVERSION="2.7"

  1. export USE_SCALAPACK="y"
export BLASOPT="-L/opt/amd/acml-5.3.1/gfortran64_int64/lib -lacml"
export BLAS_SIZE=4
export USE_64TO32="y"

cd $NWCHEM_TOP/src
make clean
make nwchem_config
make 64_to_32
make -j8

                                                                                • THE ERROR ******************************
make nwchem.o stubs.o
make[1]: Entering directory '/opt/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/opt/nwchem-6.6/src/include -I/opt/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DNOIO -DEAFHACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/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/opt/nwchem-6.6/src/include -I/opt/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DNOIO -DEAFHACK -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/opt/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" -c -o stubs.o stubs.F
make[1]: Leaving directory '/opt/nwchem-6.6/src'
gfortran -Wl,--export-dynamic -L/opt/nwchem-6.6/lib/LINUX64 -L/opt/nwchem-6.6/src/tools/install/lib -o /opt/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 -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 -l64to32 -L/opt/amd/acml-5.3.1/gfortran64_int64/lib -lacml -lnwclapack -lnwcblas -L/usr/lib64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lrt -lm -lpthread -lnwcutil -lpython2.7 -lpthread -ldl -lutil -lm -lpython2.7 -lpthread -ldl -lutil -lm -Xlinker -export-dynamic
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slinit2_':
scalapack.F:(.text+0xc08): undefined reference to `blacs_gridinit_'
scalapack.F:(.text+0xc3f): undefined reference to `blacs_gridinfo_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slinit4_':
scalapack.F:(.text+0x1675): undefined reference to `blacs_gridinfo_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slexit2_':
scalapack.F:(.text+0x16ce): undefined reference to `blacs_gridexit_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slexit4_':
scalapack.F:(.text+0x170b): undefined reference to `blacs_gridexit_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `gai_lu_solve_':
scalapack.F:(.text+0x1a48): undefined reference to `numroc_'
scalapack.F:(.text+0x1a78): undefined reference to `numroc_'
scalapack.F:(.text+0x1aa8): undefined reference to `numroc_'
scalapack.F:(.text+0x1ad8): undefined reference to `numroc_'
scalapack.F:(.text+0x1e29): undefined reference to `descinit_'
scalapack.F:(.text+0x1eb5): undefined reference to `descinit_'
scalapack.F:(.text+0x1f61): undefined reference to `pdgetrf_'
scalapack.F:(.text+0x2011): undefined reference to `pdgetrs_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_llt_i_':
scalapack.F:(.text+0x23f4): undefined reference to `numroc_'
scalapack.F:(.text+0x2424): undefined reference to `numroc_'
scalapack.F:(.text+0x2635): undefined reference to `descinit_'
scalapack.F:(.text+0x26c4): undefined reference to `pdpotri_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_llt_f_':
scalapack.F:(.text+0x298b): undefined reference to `numroc_'
scalapack.F:(.text+0x29bb): undefined reference to `numroc_'
scalapack.F:(.text+0x2b66): undefined reference to `descinit_'
scalapack.F:(.text+0x2bf5): undefined reference to `pdpotrf_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_llt_s_':
scalapack.F:(.text+0x30c1): undefined reference to `numroc_'
scalapack.F:(.text+0x30f1): undefined reference to `numroc_'
scalapack.F:(.text+0x3121): undefined reference to `numroc_'
scalapack.F:(.text+0x3151): undefined reference to `numroc_'
scalapack.F:(.text+0x3487): undefined reference to `descinit_'
scalapack.F:(.text+0x3513): undefined reference to `descinit_'
scalapack.F:(.text+0x35dd): undefined reference to `pdpotrs_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slinit_':
scalapack.F:(.text+0x4266): undefined reference to `blacs_gridinit_'
scalapack.F:(.text+0x4295): undefined reference to `blacs_gridinfo_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slinit3_':
scalapack.F:(.text+0x43b1): undefined reference to `blacs_gridinfo_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slexit_':
scalapack.F:(.text+0x43f7): undefined reference to `blacs_gridexit_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `slexit3_':
scalapack.F:(.text+0x4434): undefined reference to `blacs_gridexit_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pdsyev_':
scalapack.F:(.text+0x51d0): undefined reference to `numroc_'
scalapack.F:(.text+0x5202): undefined reference to `numroc_'
scalapack.F:(.text+0x5234): undefined reference to `numroc_'
scalapack.F:(.text+0x5266): undefined reference to `numroc_'
scalapack.F:(.text+0x54d0): undefined reference to `descinit_'
scalapack.F:(.text+0x5562): undefined reference to `descinit_'
scalapack.F:(.text+0x5609): undefined reference to `numroc_'
scalapack.F:(.text+0x5638): undefined reference to `numroc_'
scalapack.F:(.text+0x56e0): undefined reference to `pdsyev_'
scalapack.F:(.text+0x5821): undefined reference to `pdsyev_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pdsyevx_':
scalapack.F:(.text+0x5c38): undefined reference to `numroc_'
scalapack.F:(.text+0x5c6a): undefined reference to `numroc_'
scalapack.F:(.text+0x5c9c): undefined reference to `numroc_'
scalapack.F:(.text+0x5cce): undefined reference to `numroc_'
scalapack.F:(.text+0x609d): undefined reference to `descinit_'
scalapack.F:(.text+0x612f): undefined reference to `descinit_'
scalapack.F:(.text+0x62f5): undefined reference to `numroc_'
scalapack.F:(.text+0x6324): undefined reference to `numroc_'
scalapack.F:(.text+0x63bf): undefined reference to `iceil_'
scalapack.F:(.text+0x645f): undefined reference to `pdlamch_'
scalapack.F:(.text+0x65cf): undefined reference to `pdsyevx_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pdsygv_':
scalapack.F:(.text+0x6d72): undefined reference to `numroc_'
scalapack.F:(.text+0x6da2): undefined reference to `numroc_'
scalapack.F:(.text+0x6dd2): undefined reference to `numroc_'
scalapack.F:(.text+0x6e02): undefined reference to `numroc_'
scalapack.F:(.text+0x6e32): undefined reference to `numroc_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o):scalapack.F:(.text+0x6e62): more undefined references to `numroc_' follow
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pdsygv_':
scalapack.F:(.text+0x73fd): undefined reference to `descinit_'
scalapack.F:(.text+0x748c): undefined reference to `descinit_'
scalapack.F:(.text+0x751b): undefined reference to `descinit_'
scalapack.F:(.text+0x76b1): undefined reference to `numroc_'
scalapack.F:(.text+0x76de): undefined reference to `numroc_'
scalapack.F:(.text+0x7779): undefined reference to `iceil_'
scalapack.F:(.text+0x781c): undefined reference to `pdlamch_'
scalapack.F:(.text+0x79c7): undefined reference to `pdsygvx_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pdsyevd_':
scalapack.F:(.text+0x8068): undefined reference to `numroc_'
scalapack.F:(.text+0x809a): undefined reference to `numroc_'
scalapack.F:(.text+0x80cc): undefined reference to `numroc_'
scalapack.F:(.text+0x80fe): undefined reference to `numroc_'
scalapack.F:(.text+0x8368): undefined reference to `descinit_'
scalapack.F:(.text+0x83fa): undefined reference to `descinit_'
scalapack.F:(.text+0x853d): undefined reference to `indxg2p_'
scalapack.F:(.text+0x8576): undefined reference to `indxg2p_'
scalapack.F:(.text+0x85ad): undefined reference to `numroc_'
scalapack.F:(.text+0x85e1): undefined reference to `numroc_'
scalapack.F:(.text+0x87ca): undefined reference to `pdsyevd_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pdsyevr_':
scalapack.F:(.text+0x8c1d): undefined reference to `numroc_'
scalapack.F:(.text+0x8c4f): undefined reference to `numroc_'
scalapack.F:(.text+0x8c81): undefined reference to `numroc_'
scalapack.F:(.text+0x8cb3): undefined reference to `numroc_'
scalapack.F:(.text+0x8f49): undefined reference to `descinit_'
scalapack.F:(.text+0x8fe0): undefined reference to `descinit_'
scalapack.F:(.text+0x90a4): undefined reference to `numroc_'
scalapack.F:(.text+0x90d3): undefined reference to `numroc_'
scalapack.F:(.text+0x91f1): undefined reference to `pdsyevr_'
scalapack.F:(.text+0x9411): undefined reference to `pdsyevr_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pzheevd_':
scalapack.F:(.text+0x9938): undefined reference to `numroc_'
scalapack.F:(.text+0x996a): undefined reference to `numroc_'
scalapack.F:(.text+0x999c): undefined reference to `numroc_'
scalapack.F:(.text+0x99ce): undefined reference to `numroc_'
scalapack.F:(.text+0x9c64): undefined reference to `descinit_'
scalapack.F:(.text+0x9cfb): undefined reference to `descinit_'
scalapack.F:(.text+0x9e2a): undefined reference to `pzheevd_'
scalapack.F:(.text+0xa0c3): undefined reference to `pzheevd_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `ga_pzheevr_':
scalapack.F:(.text+0xa564): undefined reference to `numroc_'
scalapack.F:(.text+0xa596): undefined reference to `numroc_'
scalapack.F:(.text+0xa5c8): undefined reference to `numroc_'
scalapack.F:(.text+0xa5fa): undefined reference to `numroc_'
scalapack.F:(.text+0xa890): undefined reference to `descinit_'
scalapack.F:(.text+0xa927): undefined reference to `descinit_'
scalapack.F:(.text+0xaac9): undefined reference to `pzheevr_'
scalapack.F:(.text+0xad9d): undefined reference to `pzheevr_'
/opt/nwchem-6.6/src/tools/install/lib/libga.a(scalapack.o): In function `pxerbla_':
scalapack.F:(.text+0xb126): undefined reference to `blacs_gridinfo_'
collect2: error: ld returned 1 exit status
GNUmakefile:33: recipe for target 'all' failed

Thanks in advanced

André