NWChem 6.6 for BlueGene/Q

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2:22:17 PM PDT - Tue, Jul 26th 2016

Hi Edoapra,

Thanks for the fast reply. I did not have FFLAG_INT set, but I removed USE_I4FLAGS and recompiled. Now I get an error when I run NWChem:

 MA fatal error: MA_sizeof: invalid datatype: 0

My environment settings are as follows:

export NWCHEM_TOP=/gpfs/u/scratch/QSFC/QSFCbcjm/nwchem-6.6
export NWCHEM_MODULES=qm
export NWCHEM_TARGET=BGQ
export ARMCI_NETWORK=MPI-TS
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_INCLUDE=/bgsys/drivers/ppcfloor/comm/xl/include
export LIBMPI=" "
ESSL="-L/bgsys/ibm_essl/prod/opt/ibmmath/lib64 -lesslbg -Wl,-zmuldefs "
LAPACK="-L/gpfs/u/barn/QSFC/shared/blis-07-22-2016/lib -llapack "
export BLASOPT="$ESSL $LAPACK $ESSL "
export BLAS_LIB="$ESSL "
export LAPACK_LIB="$ESSL $LAPACK $ESSL "
export BLAS_SIZE=4
export USE_64TO32=y
export PATH=/bgsys/drivers/ppcfloor/gnu-linux/bin:$PATH
export DISABLE_GAMIRROR=y

Thanks again for the help!