Ok I tried to compile my own scalapack and then link them to nwchem
export NWCHEM_TOP=/home/attaccalite/SOFTWARE/Nwchem-6.5
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-TS
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/openmpi/
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI='-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil'
export NWCHEM_MODULES="all"
export USE_NOFSCHECK=TRUE
export LARGE_FILES=TRUE
export MKLROOT=/opt/intel/composer_xe_2013.3.163/mkl/lib/intel64
export BLASOPT="-L$MKLROOT -lmkl_core -lmkl_sequential -lmkl_intel_lp64"
export USE_64TO32=y
export CC=icc
export FC=ifort
export MPICC=/opt/openmpi/bin/mpicc
export BLAS_SIZE=4
export LAPACK_SIZE=4
export SCALAPACK_SIZE=4
export USE_SCALAPACK=y
export SCALAPACK="/home/attaccalite/SOFTWARE/scalapack-2.0.2/libscalapack.a"
export SCALAPACK_LIB="$SCALAPACK"
but I get a new error
Starting SCF solution at 0.7s
------------------------------------------------------------------------
ga_iter_lsolve: dgesv failed -4294967296
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
26: task scf optimize
------------------------------------------------------------------------
ok, I can live without scalapack :-)
but if you have suggestion I can try differently to compile scalapack+nwchem
notice that I compiled them with 32bit integer because it is the unix standard and other code use them with this integer dimension
cla
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