| 12:03:17 PM PST - Mon, Nov 4th 2019 |
|
Hi,
In order to increase the number of significant digits that is printed out when calling print "ao overlap", I am trying to follow the instructions at http://nwchemgit.github.io/Special_AWCforum/st/id910/more_significant_digits.html .
However, in nwchem-7.0.0, it would appear that ga-5.7 is automatically fetched from a remote source when executing "make". Is there any way to override this, and manually obtain ga-5.7, then modify it as per the instructions, and then compile with the local modified copy of ga-5.7? Would this achieve the desired effect of getting more significant digits printed out?
FYI I am compiling on the archer supercomputer (cray xc30) and below is the list of commands that I use to compile.
All the best,
Matthias
git clone -b release-7-0-0 https://github.com/nwchemgit/nwchem.git nwchem-7.0.0
export LD=/usr/bin/ld
module swap PrgEnv-cray PrgEnv-intel/5.1.29
module swap intel intel/15.0.2.164
module swap cray-mpich/7.5.5 cray-mpich/7.2.6
module unload cray-libsci
module load autotools
module load cmake
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI=" "
export MPI_LIB=$MPICH_DIR/lib
export MPI_INCLUDE=$MPICH_DIR/inc
export HAS_BLAS=y
export USE_SCALAPACK=y
export BLAS_SIZE=8
export LAPACK_SIZE=8
export SCALAPACK_SIZE=8
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIB=”-L$MKLROOT/lib/intel64”
export USE_OPENMP=y
export NWCHEM_TOP=/work/e05/e05/jmk12/new_nwchem_install/nwchem-7.0.0
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="qm"
export LARGE_FILES=TRUE
export USE_64TO32=y
export ARMCI_NETWORK=MPI-PR
export FC=ftn
export _FC=ifort
export CC=cc
export _CC=icc
export CRAYPE_LINK_TYPE=dynamic
cd $NWCHEM_TOP/src
make FC=ftn CC=cc nwchem_config 2>&1 | tee nwchem_config.log
make FC=ftn CC=cc
|