Sigsegv error during cell optimization

Maricarme... at cemes.fr Maricarme... at cemes.fr
Wed May 6 09:48:41 CEST 2009


Hello everyone,

I'm running a DFT cell optimization for Mx-V4O11 crystals (M = Ag and
Cu). My cells are approximately 14x7x7 and about 260 atoms. Below is a
copy of one of my input files. The problem is I keep getting a SIGSEGV
(11) error, usually when starting the SCF cycles for the second cell
opt step (an extract from the output file is also below).
I'm running parallel on a calculus center (http://www.cines.fr/
spip.php?rubrique186), and the administrators have already checked for
the stack size (which according to them is set to unlimited). Below is
also a copy of the job submission's file, and of the arch file.
I even tried to run a cell opt test for a smaller cell (14*3*3, about
68 atoms), which I had already ran in a different calculus center
without any issues, and I will still get the segmentation fault error.
This clearly indicates me that the problem is associated to a
configuration of the machines, to the way CP2K was installed, or to
the job submission's characteristics (or to something else??). I must
say I always get the exact same error during cell opt's second step,
no matter what the system is (small or big cell, Ag or Cu).
I tried running an Energy test on the smaller cell and it worked fine.

I would really appreciate if any of you can throw some light at this,
for I'm pretty stuck on it right now.

Cheers,

Maricarmen.


Arch file:

# by default some intel compilers put temporaries on the stack
# this might lead to segmentation faults if the stack limit is set to
low
# stack limits can be increased by sysadmins or e.g with ulimit -s
256000
# Tested on a HPC non-Itanium clusters @ UDS (France)
# Note: -O2 produces an executable which is slightly faster than -O3
# and the compilation time was also much shorter.
CC       = icc -diag-disable remark
CPP      =
FC       = ifort -diag-disable remark -openmp
LD       = ifort -diag-disable remark -openmp
AR       = ar -r

#Better with mkl (intel lapack/blas) only
#DFLAGS   = -D__INTEL -D__FFTSG -D__parallel
#If you want to use BLACS and SCALAPACK use the flags below
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
D__FFTW3
CPPFLAGS =
FCFLAGS  = $(DFLAGS) -fpp -free -O3 -xS -I/opt/software/SGI/intel/mkl/
10.0.3.020/include -I/opt/software/SGI/intel/mkl/10.0.3.020/include/
fftw
LDFLAGS  =  -L/opt/software/SGI/intel/mkl/10.0.3.020/lib/em64t
#LIBS     = -lmkl -lm -lpthread -lguide -openmp
#If you want to use BLACS and SCALAPACK use the libraries below
LIBS     = -Wl,--allow-multiple-definition -lmkl_scalapack_lp64 /
scratch/grisolia/blacsF77init_MPI-LINUX-0.a /scratch/grisolia/
blacs_MPI-LINUX-0.a -lmpi -lmkl -lfftw3xf_intel -lmkl_blacs_lp64


OBJECTS_ARCHITECTURE = machine_intel.o

-------

Job submission's file (getting the sigsegv error):

#PBS -N cp2k
#PBS -l walltime=24:00:00
#PBS -S /bin/bash
#PBS -l select=8:ncpus=8:mpiprocs=8:ompthreads=1
#PBS -j oe
#PBS -M  gris... at cemes.fr -m abe

PBS_O_WORKDIR=/scratch/grisolia/CuVO/Fixed/

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1
export MPI_GROUP_MAX=512

/usr/pbs/bin/mpiexec /scratch/grisolia/cp2k/exe/Linux-x86-64-jade/
cp2k.psmp CuV4O11-CellOpt.inp

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

Input file:

&GLOBAL
  PROJECT     CuV4O11-CellOpt
  RUN_TYPE    CELL_OPT
  PRINT_LEVEL MEDIUM
  WALLTIME  86000
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME /scratch/grisolia/cp2k/tests/QS/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /scratch/grisolia/cp2k/tests/QS/GTH_POTENTIALS
    LSD
    &MGRID
      CUTOFF 280
      NGRIDS 5
    &END MGRID
    &QS
      EPS_DEFAULT   1.0E-10
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 1
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 2.0E-7
      MAX_SCF 30
      &OUTER_SCF
         EPS_SCF 2.0E-7
         MAX_SCF 15
      &END
      &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
        ENERGY_GAP 0.05
      &END
      &PRINT
         &RESTART
            FILENAME = CuV4O11-CellOpt.wfn
         &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
     &PRINT
       &MO_CUBES
          WRITE_CUBE F
          NLUMO      20
          NHOMO      20
       &END
     &END
  &END DFT
  &SUBSYS
    &CELL
      @INCLUDE CuV4O11-GeoOpt.cell
    &END CELL
    &COORD
      @INCLUDE CuV4O11-GeoOpt.coord
    &END COORD
    &END COORD
    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND V
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q13
    &END KIND
  &END SUBSYS
  STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
  &MD
      TIMESTEP [fs] 0.5
      STEPS         10000
      TEMPERATURE   500
      ENSEMBLE      NVE
  &END
  &CELL_OPT
    TYPE GEO_OPT
    OPTIMIZER CG
    MAX_ITER 20
    EXTERNAL_PRESSURE [bar] 0.0
    MAX_DR 0.02
    RMS_DR 0.01
    MAX_FORCE 0.002
    RMS_FORCE 0.001
    KEEP_ANGLES T
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END
      &END
    &END
  &END
  &GEO_OPT
    MAX_ITER 300
    MINIMIZER LBFGS
  &END
&END

-------

Extract from the output file ( sigsegv error):

MPI: On host r17i2n5, Program /scratch/cem6039/grisolia/cp2k/exe/Linux-
x86-64-jade/cp2k.psmp, Rank 0, Process 4568 received signal SIGSEGV
(11)


MPI: --------stack traceback-------
MPI: On host r17i3n12, Program /scratch/cem6039/grisolia/cp2k/exe/
Linux-x86-64-jade/cp2k.psmp, Rank 57, Process 29665 received signal
SIGSEGV(11)


MPI: --------stack traceback-------
MPI: On host r17i3n0, Program /scratch/cem6039/grisolia/cp2k/exe/Linux-
x86-64-jade/cp2k.psmp, Rank 25, Process 542 received signal SIGSEGV
(11)


MPI: --------stack traceback-------
MPI: On host r17i3n1, Program /scratch/cem6039/grisolia/cp2k/exe/Linux-
x86-64-jade/cp2k.psmp, Rank 32, Process 5057 received signal SIGSEGV
(11)


MPI: --------stack traceback-------
MPI: GNU gdb 6.6
MPI: Copyright (C) 2006 Free Software Foundation, Inc.
MPI: GDB is free software, covered by the GNU General Public License,
and you are
MPI: welcome to change it and/or distribute copies of it under certain
conditions.
MPI: Type "show copying" to see the conditions.
MPI: There is absolutely no warranty for GDB.  Type "show warranty"
for details.
MPI: This GDB was configured as "x86_64-suse-linux"...
MPI: Using host libthread_db library "/lib64/libthread_db.so.1".
MPI: Attaching to program: /proc/4568/exe, process 4568
MPI: [Thread debugging using libthread_db enabled]
MPI: [New Thread 46912551614368 (LWP 4568)]
MPI: [New Thread 1073809728 (LWP 4588)]
MPI: 0x00002aaaad94073f in waitpid () from /lib64/libpthread.so.0
MPI: (gdb) #0  0x00002aaaad94073f in waitpid () from /lib64/
libpthread.so.0
MPI: #1  0x00002aaaaadb5133 in MPI_SGI_stacktraceback () from /usr/
lib64/libmpi.so
MPI: #2  0x00002aaaaadb5773 in slave_sig_handler () from /usr/lib64/
libmpi.so
MPI: #3  <signal handler called>
MPI: #4  0x00000000017f7ad0 in fftw_destroy_plan ()
MPI: #5  0x00000000017f794d in dfftw_destroy_plan_ ()
MPI: #6  0x000000000169332a in fftw3_destroy_plan_ ()
MPI: #7  0x000000000169199e in fft_destroy_plan_ ()
MPI: #8  0x000000000044229e in
fft_tools_mp_deallocate_fft_scratch_type_ ()
MPI: #9  0x00000000004678ae in fft_tools_mp_resize_fft_scratch_pool_
()
MPI: #10 0x00000000004556c8 in fft_tools_mp_get_fft_scratch_ ()
MPI: #11 0x000000000046ca53 in fft_tools_mp_fft3d_ps_ ()
MPI: #12 0x00000000007360c9 in pw_methods_mp_fft_wrap_pw1pw2_ ()
MPI: #13 0x0000000000732a01 in pw_methods_mp_pw_transfer_ ()
MPI: #14 0x0000000000778bcd in qs_collocate_density_mp_density_rs2pw_
()
MPI: #15 0x0000000000777ba3 in
qs_collocate_density_mp_calculate_rho_elec_ ()
MPI: #16 0x00000000008fdda2 in qs_rho_methods_mp_qs_rho_update_rho_ ()
MPI: #17 0x00000000009647e0 in
qs_wf_history_methods_mp_wfi_extrapolate_ ()
MPI: #18 0x0000000000916d5b in qs_scf_mp_scf_env_initial_rho_setup_ ()
MPI: #19 0x00000000009147fc in qs_scf_mp_init_scf_run_ ()
MPI: #20 0x0000000000902413 in qs_scf_mp_scf_ ()
MPI: #21 0x000000000078b347 in qs_energy_mp_qs_energies_scf_ ()
MPI: #22 0x000000000078a20d in qs_energy_mp_qs_energies_ ()
MPI: #23 0x0000000000799e54 in qs_force_mp_qs_forces_ ()
MPI: #24 0x000000000049403c in
force_env_methods_mp_force_env_calc_energy_force_ ()
MPI: #25 0x00000000004ba72f in cp_eval_at_ ()
MPI: #26 0x0000000000ef4986 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_step_ ()
MPI: #27 0x0000000000eee975 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_next_ ()
MPI: #28 0x0000000000eee653 in cp_lbfgs_geo_mp_geoopt_lbfgs_ ()
MPI: #29 0x00000000004b3539 in geo_opt_mp_cp_geo_opt_low_ ()
MPI: #30 0x00000000004b376d in geo_opt_mp_cp_geo_opt_ ()
MPI: #31 0x00000000004b977e in cp_eval_at_ ()
MPI: #32 0x0000000000e23d5c in cg_utils_mp_linmin_2pnt_ ()
MPI: #33 0x0000000000e22e5b in cg_utils_mp_cg_linmin_ ()
MPI: #34 0x0000000000e20741 in cg_optimizer_mp_cp_cg_main_ ()
MPI: #35 0x0000000000e1f1d5 in cg_optimizer_mp_geoopt_cg_ ()
MPI: #36 0x0000000000e17c3d in cell_opt_mp_cp_cell_opt_ ()
MPI: #37 0x000000000040c140 in cp2k_runs_mp_cp2k_run_ ()
MPI: #38 0x000000000040abf5 in cp2k_runs_mp_run_input_ ()
MPI: #39 0x0000000000409be9 in MAIN__ ()
MPI: #40 0x0000000000408d62 in main ()MPI: (gdb) The program is
running.  Quit anyway (and detach it)? (y or n) [answered Y; input not
from terminal]
MPI: Detaching from program: /proc/4568/exe, process 4568
MPI: GNU gdb 6.6
MPI: Copyright (C) 2006 Free Software Foundation, Inc.
MPI: GDB is free software, covered by the GNU General Public License,
and you are
MPI: welcome to change it and/or distribute copies of it under certain
conditions.
MPI: Type "show copying" to see the conditions.
MPI: There is absolutely no warranty for GDB.  Type "show warranty"
for details.
MPI: This GDB was configured as "x86_64-suse-linux"...
MPI: Using host libthread_db library "/lib64/libthread_db.so.1".
MPI: Attaching to program: /proc/542/exe, process 542
MPI: [Thread debugging using libthread_db enabled]
MPI: [New Thread 46912551614368 (LWP 542)]
MPI: [New Thread 1073809728 (LWP 560)]
MPI: 0x00002aaaad94073f in waitpid () from /lib64/libpthread.so.0
MPI: (gdb) #0  0x00002aaaad94073f in waitpid () from /lib64/
libpthread.so.0
MPI: #1  0x00002aaaaadb5133 in MPI_SGI_stacktraceback () from /usr/
lib64/libmpi.so
MPI: #2  0x00002aaaaadb5773 in slave_sig_handler () from /usr/lib64/
libmpi.so
MPI: #3  <signal handler called>
MPI: #4  0x00000000017f7ad0 in fftw_destroy_plan ()
MPI: #5  0x00000000017f794d in dfftw_destroy_plan_ ()
MPI: #6  0x000000000169332a in fftw3_destroy_plan_ ()
MPI: #7  0x000000000169199e in fft_destroy_plan_ ()
MPI: #8  0x000000000044229e in
fft_tools_mp_deallocate_fft_scratch_type_ ()
MPI: #9  0x00000000004678ae in fft_tools_mp_resize_fft_scratch_pool_
()
MPI: #10 0x00000000004556c8 in fft_tools_mp_get_fft_scratch_ ()
MPI: #11 0x000000000046ca53 in fft_tools_mp_fft3d_ps_ ()
MPI: #12 0x00000000007360c9 in pw_methods_mp_fft_wrap_pw1pw2_ ()
MPI: #13 0x0000000000732a01 in pw_methods_mp_pw_transfer_ ()
MPI: #14 0x0000000000778bcd in qs_collocate_density_mp_density_rs2pw_
()
MPI: #15 0x0000000000777ba3 in
qs_collocate_density_mp_calculate_rho_elec_ ()
MPI: #16 0x00000000008fdda2 in qs_rho_methods_mp_qs_rho_update_rho_ ()
MPI: #17 0x00000000009647e0 in
qs_wf_history_methods_mp_wfi_extrapolate_ ()
MPI: #18 0x0000000000916d5b in qs_scf_mp_scf_env_initial_rho_setup_ ()
MPI: #19 0x00000000009147fc in qs_scf_mp_init_scf_run_ ()
MPI: #20 0x0000000000902413 in qs_scf_mp_scf_ ()
MPI: #21 0x000000000078b347 in qs_energy_mp_qs_energies_scf_ ()
MPI: #22 0x000000000078a20d in qs_energy_mp_qs_energies_ ()
MPI: #23 0x0000000000799e54 in qs_force_mp_qs_forces_ ()
MPI: #24 0x000000000049403c in
force_env_methods_mp_force_env_calc_energy_force_ ()
MPI: #25 0x00000000004ba72f in cp_eval_at_ ()
MPI: #26 0x0000000000ef4986 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_step_ ()
MPI: #27 0x0000000000eee975 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_next_ ()
MPI: #28 0x0000000000eee653 in cp_lbfgs_geo_mp_geoopt_lbfgs_ ()
MPI: #29 0x00000000004b3539 in geo_opt_mp_cp_geo_opt_low_ ()
MPI: #30 0x00000000004b376d in geo_opt_mp_cp_geo_opt_ ()
MPI: #31 0x00000000004b977e in cp_eval_at_ ()
MPI: #32 0x0000000000e23d5c in cg_utils_mp_linmin_2pnt_ ()
MPI: #33 0x0000000000e22e5b in cg_utils_mp_cg_linmin_ ()
MPI: #34 0x0000000000e20741 in cg_optimizer_mp_cp_cg_main_ ()
MPI: #35 0x0000000000e1f1d5 in cg_optimizer_mp_geoopt_cg_ ()
MPI: #36 0x0000000000e17c3d in cell_opt_mp_cp_cell_opt_ ()
MPI: #37 0x000000000040c140 in cp2k_runs_mp_cp2k_run_ ()
MPI: #38 0x000000000040abf5 in cp2k_runs_mp_run_input_ ()
MPI: #39 0x0000000000409be9 in MAIN__ ()
MPI: #40 0x0000000000408d62 in main ()
MPI: (gdb) The program is running.  Quit anyway (and detach it)? (y or
n) [answered Y; input not from terminal]
MPI: Detaching from program: /proc/542/exe, process 542
MPI: GNU gdb 6.6
MPI: Copyright (C) 2006 Free Software Foundation, Inc.
MPI: GDB is free software, covered by the GNU General Public License,
and you are
MPI: welcome to change it and/or distribute copies of it under certain
conditions.
MPI: Type "show copying" to see the conditions.
MPI: There is absolutely no warranty for GDB.  Type "show warranty"
for details.
MPI: This GDB was configured as "x86_64-suse-linux"...
MPI: Using host libthread_db library "/lib64/libthread_db.so.1".
MPI: Attaching to program: /proc/5057/exe, process 5057
MPI: [Thread debugging using libthread_db enabled]
MPI: [New Thread 46912551614368 (LWP 5057)]
MPI: [New Thread 1073809728 (LWP 5069)]
MPI: 0x00002aaaad94073f in waitpid () from /lib64/libpthread.so.0
MPI: (gdb) #0  0x00002aaaad94073f in waitpid () from /lib64/
libpthread.so.0
MPI: #1  0x00002aaaaadb5133 in MPI_SGI_stacktraceback () from /usr/
lib64/libmpi.so
MPI: #2  0x00002aaaaadb5773 in slave_sig_handler () from /usr/lib64/
libmpi.so
MPI: #3  <signal handler called>
MPI: #4  0x00000000017f7ad0 in fftw_destroy_plan ()
MPI: #5  0x00000000017f794d in dfftw_destroy_plan_ ()
MPI: #6  0x000000000169332a in fftw3_destroy_plan_ ()
MPI: #7  0x000000000169199e in fft_destroy_plan_ ()
MPI: #8  0x000000000044229e in
fft_tools_mp_deallocate_fft_scratch_type_ ()
MPI: #9  0x00000000004678ae in fft_tools_mp_resize_fft_scratch_pool_
()
MPI: #10 0x00000000004556c8 in fft_tools_mp_get_fft_scratch_ ()
MPI: #11 0x000000000046ca53 in fft_tools_mp_fft3d_ps_ ()
MPI: #12 0x00000000007360c9 in pw_methods_mp_fft_wrap_pw1pw2_ ()
MPI: #13 0x0000000000732a01 in pw_methods_mp_pw_transfer_ ()
MPI: #14 0x0000000000778bcd in qs_collocate_density_mp_density_rs2pw_
()
MPI: #15 0x0000000000777ba3 in
qs_collocate_density_mp_calculate_rho_elec_ ()
MPI: #16 0x00000000008fdda2 in qs_rho_methods_mp_qs_rho_update_rho_ ()
MPI: #17 0x00000000009647e0 in
qs_wf_history_methods_mp_wfi_extrapolate_ ()
MPI: #18 0x0000000000916d5b in qs_scf_mp_scf_env_initial_rho_setup_ ()
MPI: #19 0x00000000009147fc in qs_scf_mp_init_scf_run_ ()
MPI: #20 0x0000000000902413 in qs_scf_mp_scf_ ()
MPI: #21 0x000000000078b347 in qs_energy_mp_qs_energies_scf_ ()
MPI: #22 0x000000000078a20d in qs_energy_mp_qs_energies_ ()
MPI: #23 0x0000000000799e54 in qs_force_mp_qs_forces_ ()
MPI: #24 0x000000000049403c in
force_env_methods_mp_force_env_calc_energy_force_ ()
MPI: #25 0x00000000004ba72f in cp_eval_at_ ()
MPI: #26 0x0000000000ef4986 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_step_ ()
MPI: #27 0x0000000000eee975 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_next_ ()
MPI: #28 0x0000000000eee653 in cp_lbfgs_geo_mp_geoopt_lbfgs_ ()
MPI: #29 0x00000000004b3539 in geo_opt_mp_cp_geo_opt_low_ ()
MPI: #30 0x00000000004b376d in geo_opt_mp_cp_geo_opt_ ()
MPI: #31 0x00000000004b977e in cp_eval_at_ ()
MPI: #32 0x0000000000e23d5c in cg_utils_mp_linmin_2pnt_ ()
MPI: #33 0x0000000000e22e5b in cg_utils_mp_cg_linmin_ ()
MPI: #34 0x0000000000e20741 in cg_optimizer_mp_cp_cg_main_ ()
MPI: #35 0x0000000000e1f1d5 in cg_optimizer_mp_geoopt_cg_ ()
MPI: #36 0x0000000000e17c3d in cell_opt_mp_cp_cell_opt_ ()
MPI: #37 0x000000000040c140 in cp2k_runs_mp_cp2k_run_ ()
MPI: #38 0x000000000040abf5 in cp2k_runs_mp_run_input_ ()MPI: (gdb)
The program is running.  Quit anyway (and detach it)? (y or n)
[answered Y; input not from terminal]
MPI: Detaching from program: /proc/5057/exe, process 5057
MPI: GNU gdb 6.6
MPI: Copyright (C) 2006 Free Software Foundation, Inc.
MPI: GDB is free software, covered by the GNU General Public License,
and you are
MPI: welcome to change it and/or distribute copies of it under certain
conditions.
MPI: Type "show copying" to see the conditions.
MPI: There is absolutely no warranty for GDB.  Type "show warranty"
for details.
MPI: This GDB was configured as "x86_64-suse-linux"...
MPI: Using host libthread_db library "/lib64/libthread_db.so.1".
MPI: Attaching to program: /proc/29665/exe, process 29665
MPI: [Thread debugging using libthread_db enabled]
MPI: [New Thread 46912551614368 (LWP 29665)]
MPI: [New Thread 1073809728 (LWP 29678)]
MPI: 0x00002aaaad94073f in waitpid () from /lib64/libpthread.so.0
MPI: (gdb) #0  0x00002aaaad94073f in waitpid () from /lib64/
libpthread.so.0
MPI: #1  0x00002aaaaadb5133 in MPI_SGI_stacktraceback () from /usr/
lib64/libmpi.so
MPI: #2  0x00002aaaaadb5773 in slave_sig_handler () from /usr/lib64/
libmpi.so
MPI: #3  <signal handler called>
MPI: #4  0x00000000017f7ad0 in fftw_destroy_plan ()
MPI: #5  0x00000000017f794d in dfftw_destroy_plan_ ()
MPI: #6  0x000000000169332a in fftw3_destroy_plan_ ()
MPI: #7  0x000000000169199e in fft_destroy_plan_ ()
MPI: #8  0x000000000044229e in
fft_tools_mp_deallocate_fft_scratch_type_ ()
MPI: #9  0x00000000004678ae in fft_tools_mp_resize_fft_scratch_pool_
()
MPI: #10 0x00000000004556c8 in fft_tools_mp_get_fft_scratch_ ()
MPI: #11 0x000000000046ca53 in fft_tools_mp_fft3d_ps_ ()
MPI: #12 0x00000000007360c9 in pw_methods_mp_fft_wrap_pw1pw2_ ()
MPI: #13 0x0000000000732a01 in pw_methods_mp_pw_transfer_ ()
MPI: #14 0x0000000000778bcd in qs_collocate_density_mp_density_rs2pw_
()
MPI: #15 0x0000000000777ba3 in
qs_collocate_density_mp_calculate_rho_elec_ ()
MPI: #16 0x00000000008fdda2 in qs_rho_methods_mp_qs_rho_update_rho_ ()
MPI: #17 0x00000000009647e0 in
qs_wf_history_methods_mp_wfi_extrapolate_ ()
MPI: #18 0x0000000000916d5b in qs_scf_mp_scf_env_initial_rho_setup_ ()
MPI: #19 0x00000000009147fc in qs_scf_mp_init_scf_run_ ()
MPI: #20 0x0000000000902413 in qs_scf_mp_scf_ ()
MPI: #21 0x000000000078b347 in qs_energy_mp_qs_energies_scf_ ()
MPI: #22 0x000000000078a20d in qs_energy_mp_qs_energies_ ()
MPI: #23 0x0000000000799e54 in qs_force_mp_qs_forces_ ()
MPI: #24 0x000000000049403c in
force_env_methods_mp_force_env_calc_energy_force_ ()
MPI: #25 0x00000000004ba72f in cp_eval_at_ ()
MPI: #26 0x0000000000ef4986 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_step_ ()
MPI: #27 0x0000000000eee975 in
cp_lbfgs_optimizer_gopt_mp_cp_opt_gopt_next_ ()
MPI: #28 0x0000000000eee653 in cp_lbfgs_geo_mp_geoopt_lbfgs_ ()
MPI: #29 0x00000000004b3539 in geo_opt_mp_cp_geo_opt_low_ ()
MPI: #30 0x00000000004b376d in geo_opt_mp_cp_geo_opt_ ()
MPI: #31 0x00000000004b977e in cp_eval_at_ ()
MPI: #32 0x0000000000e23d5c in cg_utils_mp_linmin_2pnt_ ()
MPI: #33 0x0000000000e22e5b in cg_utils_mp_cg_linmin_ ()
MPI: #34 0x0000000000e20741 in cg_optimizer_mp_cp_cg_main_ ()
MPI: #35 0x0000000000e1f1d5 in cg_optimizer_mp_geoopt_cg_ ()
MPI: #36 0x0000000000e17c3d in cell_opt_mp_cp_cell_opt_ ()
MPI: #37 0x000000000040c140 in cp2k_runs_mp_cp2k_run_ ()
MPI: #38 0x000000000040abf5 in cp2k_runs_mp_run_input_ ()
MPI: #39 0x0000000000409be9 in MAIN__ ()
MPI: #40 0x0000000000408d62 in main ()
MPI: (gdb) The program is running.  Quit anyway (and detach it)? (y or
n) [answered Y; input not from terminal]
MPI: Detaching from program: /proc/29665/exe, process 29665

MPI: -----stack traceback ends-----
MPI: On host r17i3n0, Program /scratch/cem6039/grisolia/cp2k/exe/Linux-
x86-64-jade/cp2k.psmp, Rank 25, Process 542: Dumping core on signal
SIGSEGV(11) into directory /scratch/cem6039/grisolia/CuVO/Fixed

MPI: -----stack traceback ends-----
MPI: On host r17i3n12, Program /scratch/cem6039/grisolia/cp2k/exe/
Linux-x86-64-jade/cp2k.psmp, Rank 57, Process 29665: Dumping core on
signal SIGSEGV(11) into directory /scratch/cem6039/grisolia/CuVO/Fixed

MPI: -----stack traceback ends-----
MPI: On host r17i3n1, Program /scratch/cem6039/grisolia/cp2k/exe/Linux-
x86-64-jade/cp2k.psmp, Rank 32, Process 5057: Dumping core on signal
SIGSEGV(11) into directory /scratch/cem6039/grisolia/CuVO/Fixed

MPI: -----stack traceback ends-----
MPI: On host r17i2n5, Program /scratch/cem6039/grisolia/cp2k/exe/Linux-
x86-64-jade/cp2k.psmp, Rank 0, Process 4568: Dumping core on signal
SIGSEGV(11) into directory /scratch/cem6039/grisolia/CuVO/Fixed
MPI: MPI_COMM_WORLD rank 25 has terminated without calling MPI_Finalize
()
MPI: aborting job
MPI: Received signal 11


MPI: #39 0x0000000000409be9 in MAIN__ ()
MPI: #40 0x0000000000408d62 in main ()



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