NWChem 6.6 -segmentation fault


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11:10:57 PM PST - Wed, Nov 29th 2017
Dear all,

I compiled NWChem 6.6 on Ubuntu 17.04. I used the following steps.


export NWCHEM_TOP=/home/ravi/Desktop/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all python

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y

export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export MPI_LIB=/usr/lib/x86_64-linux-gnu/openmpi/lib
export MPI_INCLUDE=/usr/lib/x86_64-linux-gnu/openmpi/include

export USE_NOFSCHECK=TRUE
export MRCC_METHODS=TRUE

export PYTHONHOME=/usr/lib/python3.5
export PYTHONVERSION=3.5
export USE_PYTHONCONFIG=Y
export USE_PYTHON64=Y
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-3.5m-x86_64-linux-gnu

export USE_SCALAPACK=y
export SCALAPACK="-L/usr/lib/libscalapack-openmpi.so.1 -llibblacs-openmpi.so.1"

> cd $NWCHEM_TOP/src
> make clean
> make 64_to_32

export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export USE_INTERNALBLAS=y

  1. Compilation
> make nwchem_config
> make 64_to_32
> make cc=icc F=gfortran


I have got nwchem binaries, however, whilst trying to run a test job, I got segmentation fault error.

Here is the input file:

echo
title "Nitrogen cc-pvdz SCF geometry optimization"
geometry

  n 0 0 0

  n 0 0 1.08

end

basis

  n library cc-pvdz

end

scf

direct

end

task scf optimize

>nwchem n2.nw > n2.out

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
  1. 0 0x7f819ed74ed7 in ???
  2. 1 0x7f819ed7410d in ???
  3. 2 0x7f819e4947ef in ???
  4. 3 0x7f819f0e8244 in ???
  5. 4 0x559d69bf316a in ???
  6. 5 0x559d69bf321b in ???
  7. 6 0x559d69bf208e in ???
  8. 7 0x559d672ed2de in nwchem
       at /home/ravi/Desktop/nwchem-6.6/src/nwchem.F:84
  1. 8 0x559d672ede84 in main
       at /home/ravi/Desktop/nwchem-6.6/src/nwchem.F:369
Segmentation fault (core dumped)


Could someone please help to resolve the error?

Thank you.
KRISH