[CP2K:2058] Sigsegv error during cell optimization

Peter Mamonov pmam... at gmail.com
Fri May 8 14:21:11 CEST 2009


Hello there!

Try adding "-heap-arrays 64" to FCFLAGS.

Peter

On Wed, May 6, 2009 at 11:48 AM,  <Maricarme... at cemes.fr> wrote:
>
> 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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