segmentation fault (core dumped) when run abinit 8.6.1

jianzhifu · Post by **jianzhifu** » Sun Nov 19, 2017 9:06 am

Dear all,
When I run abinit 8.6.1 for a test with the input file in tests folder (in the v5 folder for t09.in).
There is a segmentation fault (core dumped).
The abinit 8.6.1 is compiled with intel compilers_and_libraries_2016.3.210(or intel parallel_studio_xe_2016.3.067). The OS is centos 7 x86_64 with intel xeon E5 2680v3.
The install file is :

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./configure \
CC="/opt/intel2016up3/compilers_and_libraries_2016.3.210/linux/mpi/intel64/bin/mpiicc" \
CXX="/opt/intel2016up3/compilers_and_libraries_2016.3.210/linux/mpi/intel64/bin/mpiicpc" \
FC="/opt/intel2016up3/compilers_and_libraries_2016.3.210/linux/mpi/intel64/bin/mpiifort" \
--prefix=/home/sunlight/work/abinit/861 \
--with-tardir=/home/sunlight/work/abinit/tarballs \
--enable-64bit-flags="yes" \
--enable-mpi \
--with-trio-flavor="netcdf" \
--with-fft-flavor="fftw3" \
--with-fft-libs="-L/opt/intel2016up3/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64 -Wl,--start-group  -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group" \
--with-linalg-flavor="mkl" \
--with-linalg-libs="-L/opt/intel2016up3/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64 -Wl,--start-group  -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group" \
--with-dft-flavor="atompaw+bigdft+libxc+wannier90" \
--enable-gw-dpc="yes"

The file f09.stdin:

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t09.in
t09.out
t09i
t09o
t09
/home/sunlight/work/abinit/abinit-8.6.1/tests/Psps_for_tests/Al.gga.uspp.paw

The file f09.in:

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# ----------------------------------------
# -          Input file for abinit       -
# -                                      -
# -         Alu fcc                      -
# ----------------------------------------

# 2-Options for output:
# ---------------------
  enunit 2
  prtvol 0
  prtden 0
  prtnabla 2

# 3-Parameters governing the convergence:
# ---------------------------------------
  ecut 10.
  pawecutdg 50.
  nband 10
  nstep 5
  toldfe 1.d-5

# 4-Options for the choice of calculation:
# ----------------------------------------
  occopt 3
  tsmear 0.0036749
  ionmov 0
  optcell 0

# 5-Definition of the unit cell:
# ------------------------------
  acell 3*7.38796
  rprim 1.0 0.0 0.0
        0.0 1.0 0.0
        0.0 0.0 1.0
  natom 4
  ntypat 1
  typat 4*1
  znucl 13
  xred  0.0 0.0 0.0
        0.5 0.5 0.0
        0.5 0.0 0.5
        0.0 0.5 0.5
  amu 26.98

# 6-Definition of special K-points:
# ---------------------------------
  kptopt 0
  nkpt 1
  kpt 0. 0. 0.
  wtk  1.0
  istwfk 1

# 7-Symmetries of the lattice:
# ----------------------------
  nsym 1
  chkprim 0

Could you give me some advice?
Thanks.

zj.