| 1:12:35 PM PDT - Wed, Nov 2nd 2016 |
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For this particular case of tartaric acid the best result I get is to take the main source code "Nwchem-6.6.revision27746-src.2015-10-20.tar.gz" apply all 20 patches and add "driver clear end" to input file as you advise me and I get only three NaN and two empty sections at Dii-err as I show above.
I compiled the source code "nwchem_6.6+r27746.orig.tar.bz2" and all calculation falls, even applying the command "driver clear end" to input file.
Here is my "make.sh" file
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export PYTHONHOME=/usr
export PYTHON_EXE=python
export PYTHONVERSION=2.7
export PYTHONPATH=/usr/lib/python2.7
export USE_PYTHONCONFIG=yes
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
export PYTHONLIBTYPE=so
export USE_PYTHON64=yes
export USE_64TO32=yes
export CC=gcc
export FC=gfortran
export HAS_BLAS=yes
export BLAS_SIZE=4
export BLASOPT="-L/usr/lib -lopenblas"
export USE_MPI=yes
export USE_MPIF=yes
export USE_MPIF4=yes
export ARMCI_NETWORK=SOCKETS
export MPI_LOC=/usr/lib/openmpi
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-L$MPI_LIB -lpthread -lmpi_f90 -lmpi_f77 -lmpi_cxx -lmpi"
export MRCC_THEORY=TRUE
export MRCC_METHODS=yes
cd $NWCHEM_TOP/src
make clean
make nwchem_config 2>&1 | tee make.nwchem_config.log
make 64_to_32
make
cd ../contrib
./getmem.nwchem
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