code exiting after 'entering davidson iterations'


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Just Got Here
1:29:26 AM PDT - Thu, Jun 13th 2019
Hello,

Nwchem fails after printing

  Entering Davidson iterations

  Restricted singlet excited states



  Iter   NTrls   NConv    DeltaV     DeltaE      Time   

  ----  ------  ------  ---------  ---------  --------- 

 Application 36167400 exit codes: 135

 Application 36167400 exit signals: Killed


In the output file there is also this message:

  Singularity in Pulay matrix. Error and Fock matrices removed.

I am compiling the code on ARCHER https://www.archer.ac.uk/about-archer/hardware/
with the following settings:

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


  1. MPI Setup
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

  1. BLAS and ScaLAPACK
export HAS_BLAS=y
export USE_SCALAPACK=y
export BLAS_SIZE=8
export LAPACK_SIZE=8
export SCALAPACK_SIZE=8
  1. lp for 32-bit libraries
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_inte\
lmpi_ilp64 -lpthread -lm"
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_core -lmkl_sequential -lpthread -\
lm"

  1. required to prevent compiler error
export USE_OPENMP=y

  1. NWChem stuff
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="qm" // also tried "all" and "all python"; always same error
export LARGE_FILES=TRUE
export USE_64TO32=y
export ARMCI_NETWORK=MPI-PR

  1. Compilers
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


Thanks in advance,
Elena