[CP2K-user] [CP2K:21288] CP2K.2025.01 official test failure after compilation
Guozhen Zhang
histhinking at gmail.com
Mon Mar 17 07:47:48 UTC 2025
Hi ALL,
After successfully compiling local.psmp version of CP2K.2025.01 using gcc
11.04 + openmpi 4.1.4 + Intel MKL 2024, I conducted the official test, but
failed in some of them.
Please find the screen output information in the attached file.
I have little clue to solve the problem.
Any comments are appreciated!
Guozhen
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guozhen at hanhai22-02:~/softwares/cp2k-2025.1$ make -j 32 ARCH=local VERSION="psmp" test
Discovering programs ...
make -C $HOME/softwares/cp2k-2025.1/exts/dbcsr -f $HOME/softwares/cp2k-2025.1/exts/build_dbcsr/Makefile \
ARCHFILE=$HOME/softwares/cp2k-2025.1/arch/local.psmp \
LIBDIR=$HOME/softwares/cp2k-2025.1/lib/local/psmp/exts/dbcsr \
OBJDIR=$HOME/softwares/cp2k-2025.1/obj/local/psmp/exts/dbcsr \
USE_ACCEL="" \
ACC="" \
ACCFLAGS=""
Removing stale archives for psmp ...
Removing stale archives ...
Resolving dependencies ...
Resolving dependencies for psmp ...
echo git:9635df4 > "$HOME/softwares/cp2k-2025.1/obj/git-ref.tmp"
--------------------------- GIT ------------------------------------------
CommitSHA: <N/A>
------------------------- System information -----------------------------
Linux 5.15.0-125-generic x86_64
ldd (Ubuntu GLIBC 2.35-0ubuntu3.8) 2.35
--------------------------- Resource limits ------------------------------
RESOURCE DESCRIPTION SOFT HARD UNITS
AS address space limit unlimited unlimited bytes
CORE max core file size 0 0 bytes
CPU CPU time unlimited unlimited seconds
DATA max data size unlimited unlimited bytes
FSIZE max file size unlimited unlimited bytes
LOCKS max number of file locks held unlimited unlimited locks
MEMLOCK max locked-in-memory address space 33760477184 33760477184 bytes
MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes
NICE max nice prio allowed to raise 0 0
NOFILE max number of open files 1048576 1048576 files
NPROC max number of processes 1029511 1029511 processes
RSS max resident set size unlimited unlimited bytes
RTPRIO max real-time priority 0 0
RTTIME timeout for real-time tasks unlimited unlimited microsecs
SIGPENDING max number of pending signals 1029511 1029511 signals
STACK max stack size unlimited unlimited bytes
--------------------------- SELinux --------------------------------------
No SELinux installation found
--------------------------- ARCH-file ------------------------------------
CC = /opt/openmpi/4.1.4/openmpi-gcc/bin/mpicc
CXX = /opt/openmpi/4.1.4/openmpi-gcc/bin/mpic++
AR = ar -r
FC = /opt/openmpi/4.1.4/openmpi-gcc/bin/mpifort
LD = /opt/openmpi/4.1.4/openmpi-gcc/bin/mpifort
#
DFLAGS = -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS
#
WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only
#
FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008
CFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -m64 -I/gpfs/opt/intel/oneapi/mkl/2024.1/include -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'$HOME/guozhen/softwares/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include'
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxsmm-develop-1.17-3807/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include'
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/hdf5-1.14.5/include
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libvdwxc-0.4.0/include
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpFFT-1.1.0/include'
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpLA-1.6.1/include/spla' -I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/sirius-7.6.1/include/sirius -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations
FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -m64 -I/gpfs/opt/intel/oneapi/mkl/2024.1/include -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include'
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include'
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxsmm-develop-1.17-3807/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/$HOME/softwares/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include'
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/hdf5-1.14.5/include
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libvdwxc-0.4.0/include
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpFFT-1.1.0/include'
-I'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpLA-1.6.1/include/spla'
-I$HOME/softwares/cp2k-2025.1/tools/toolchain/install/sirius-7.6.1/include/sirius $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -fallow-argument-mismatch
#
LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L/usr/lib/x86_64-linux-gnu/openmpi/lib -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/lib'
-Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/lib'-L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib'
-L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/lib'
-Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/lib'-L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxsmm-develop-1.17-3807/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libxsmm-develop-1.17-3807/lib'-L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/lib'
-Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/gsl-2.8/lib'
-Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/gsl-2.8/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/hdf5-1.14.5/lib'
-Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/hdf5-1.14.5/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libvdwxc-0.4.0/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/libvori-220621/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/pugixml-1.14/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/pugixml-1.14/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpFFT-1.1.0/lib' -Wl,-rpath,'/home/hfnl/guozhen/softwares/cp2k-2025.1/tools/toolchain/install/SpFFT-1.1.0/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/SpLA-1.6.1/lib' -L'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/sirius-7.6.1/lib' -Wl,-rpath,'$HOME/softwares/cp2k-2025.1/tools/toolchain/install/sirius-7.6.1/lib'
LDFLAGS_C =
LIBS = -lsirius -lsirius_cxx -lspla -lspfft -lpugixml -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lxsmmf -lxsmmext -lxsmm -ldl -lpthread -llibgrpp -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -L/gpfs/opt/intel/oneapi/mkl/2024.1/lib/intel64 -Wl,-rpath,/gpfs/opt/intel/oneapi/mkl/2024.1/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lvori -lstdc++ -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
-------------------------- Build-Tools -----------------------------------
make[3]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule.
=========== FC (psmp) ===========
/opt/openmpi/4.1.4/openmpi-gcc/bin/mpifort --version
GNU Fortran (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
=========== CC (psmp) ===========
/opt/openmpi/4.1.4/openmpi-gcc/bin/mpicc --version
gcc (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
=========== AR (psmp) ===========
ar V
GNU ar (GNU Binutils for Ubuntu) 2.38
Copyright (C) 2022 Free Software Foundation, Inc.
This program is free software; you may redistribute it under the terms of
the GNU General Public License version 3 or (at your option) any later version.
This program has absolutely no warranty.
========== Make (psmp) ==========
make --version
GNU Make 4.3
Built for x86_64-pc-linux-gnu
Copyright (C) 1988-2020 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
========= Python (psmp) =========
/usr/bin/env python3 --version
Python 3.10.12
----------------------- External Modules ---------------------------------
make[3]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule.
DBCSR Version: 2.8.0 (2024-12-11)
---------------------------- Modules -------------------------------------
Module system not installed.
*************************** Testing started ****************************
----------------------------- Settings ---------------------------------
MPI ranks: 2
OpenMP threads: 2
GPU devices: 0
Workers: 16
Timeout [s]: 400
Work base dir: $HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05
MPI exec: mpiexec -n {N} --bind-to none
Smoke test: False
Valgrind: False
Keepalive: False
Flag slow: False
Debug: False
Binary dir: $HOME/softwares/cp2k-2025.1/exe/local
VERSION: psmp
Flags: omp,libint,fftw3,libxc,libgrpp,elpa,parallel,scalapack,mpi_f08,cosma,xsmm,spglib,mkl,sirius,libvori,libbqb,libvdwxc,hdf5
------------------------------------------------------------------------
Copying test files ... done
Skipping UNIT/nequip_unittest because its requirements are not satisfied.
Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied.
Skipping QS/regtest-cusolver because its requirements are not satisfied.
Skipping QS/regtest-dlaf because its requirements are not satisfied.
Skipping QS/regtest-dlaf-2 because its requirements are not satisfied.
Skipping xTB/regtest-gfn0 because its requirements are not satisfied.
Skipping xTB/regtest-gfn0-m1 because its requirements are not satisfied.
Skipping xTB/regtest-gfn0-m2 because its requirements are not satisfied.
Skipping xTB/regtest-gfn0-m3 because its requirements are not satisfied.
Skipping xTB/regtest-gfn0-m4 because its requirements are not satisfied.
Skipping QS/regtest-pao-5 because its requirements are not satisfied.
Skipping Fist/regtest-nequip because its requirements are not satisfied.
Skipping QS/regtest-pexsi because its requirements are not satisfied.
Skipping Fist/regtest-allegro because its requirements are not satisfied.
Skipping QS/regtest-dft-vdw-corr-4 because its requirements are not satisfied.
Skipping QS/regtest-smeagol-2 because its requirements are not satisfied.
Skipping Fist/regtest-deepmd because its requirements are not satisfied.
Skipping Fist/regtest-plumed2 because its requirements are not satisfied.
Skipping Fist/regtest-quip because its requirements are not satisfied.
Skipping QS/regtest-eht-guess because its requirements are not satisfied.
Skipping QS/regtest-trexio because its requirements are not satisfied.
Launched 363 test directories and 16 worker...
Got more than 50 errors, aborting...
------------------------------- Errors ---------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-emd.inp.out
#15 0x55c914566d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x55c914b5370c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55c914b56e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55c91558ca43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#0 0x150bd1e49960 in ???
#1 0x150bd1e48ac5 in ???
#2 0x150bd171b51f in ???
#3 0x150bd90f24ab in ???
#4 0x150bd212b519 in ???
#5 0x150bd8ea1b5b in ???
#6 0x150bd8f06ec6 in ???
#7 0x150bd89addac in ???
#8 0x150bd89ad540 in ???
#9 0x150bd89b7f08 in ???
#10 0x150bd8c1e7b8 in ???
#11 0x150bd8c1cf23 in ???
#12 0x150bd8c1c529 in ???
#13 0x56410afe3b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x56410afe5860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x564108a50d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#19 0x55c91566abbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55c91566abbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#16 0x56410903d70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x564109040e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x564109a76a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#21 0x55c915338c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55c9153457db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#19 0x564109b54bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x564109b54bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#23 0x55c914df29dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x564109822c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x56410982f7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#24 0x55c914bf5c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x5641092dc9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#25 0x55c913e2d430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x55c913e2d430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#24 0x5641090dfc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#27 0x55c913e29df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x55c913e2a7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#25 0x564108317430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x564108317430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#29 0x55c913c84e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x55c913c89ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x55c913c839d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x55c913b580ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#27 0x564108313df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x5641083147f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#29 0x56410816ee72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x564108173ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x56410816d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x5641080420ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3449692] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3449692] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3449692] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out
#15 0x55f8a3994d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#0 0x14906ac84960 in ???
#1 0x14906ac83ac5 in ???
#2 0x14906a55651f in ???
#3 0x149071f2d4ab in ???
#4 0x14906af66519 in ???
#5 0x149071cdcb5b in ???
#6 0x149071d41ec6 in ???
#16 0x55f8a3f8170c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55f8a3f84e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#7 0x1490717e8dac in ???
#8 0x1490717e8540 in ???
#9 0x1490717f2f08 in ???
#10 0x149071a597b8 in ???
#11 0x149071a57f23 in ???
#12 0x149071a57529 in ???
#13 0x55d90b209b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55d90b20b860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#18 0x55f8a49baa43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#15 0x55d908c76d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x55d90926370c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55d909266e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55d909c9ca43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x55f8a4a98bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55f8a4a98bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#19 0x55d909d7abbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55d909d7abbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x55f8a4766c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55f8a47737db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x55f8a42209dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x55d909a48c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55d909a557db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x55d9095029dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x55f8a4023c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#24 0x55d909305c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x55f8a325b430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x55f8a325b430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#25 0x55d90853d430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x55d90853d430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x55f8a3257df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x55f8a32587f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#27 0x55d908539df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x55d90853a7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#29 0x55f8a30b2e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x55f8a30b7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x55f8a30b19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x55f8a2f860ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#29 0x55d908394e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x55d908399ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x55d9083939d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x55d9082680ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3449917] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3449917] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3449917] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-emd-ngs.inp.out
#4 0x150ad7f4c519 in ???
#5 0x150adecc2b5b in ???
#6 0x150aded27ec6 in ???
#7 0x150ade7cedac in ???
#8 0x150ade7ce540 in ???
#9 0x150ade7d8f08 in ???
#10 0x150adea3f7b8 in ???
#11 0x150adea3df23 in ???
#12 0x150adea3d529 in ???
#13 0x55a1e3b49b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55a1e3b4b860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x56009d50fb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x56009d511860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55a1e15b6d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#15 0x56009af7cd04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x55a1e1ba370c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55a1e1ba6e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#16 0x56009b56970c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x56009b56ce9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55a1e25dca43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#18 0x56009bfa2a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x55a1e26babbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55a1e26babbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#19 0x56009c080bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x56009c080bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x56009bd4ec21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x56009bd5b7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#21 0x55a1e2388c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55a1e23957db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x56009b8089dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#23 0x55a1e1e429dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x56009b60bc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#24 0x55a1e1c45c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x56009a843430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x56009a843430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#25 0x55a1e0e7d430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x55a1e0e7d430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x56009a83fdf7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x56009a8407f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#27 0x55a1e0e79df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x55a1e0e7a7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#29 0x56009a69ae72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x56009a69fab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#29 0x55a1e0cd4e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x55a1e0cd9ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x55a1e0cd39d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x55a1e0ba80ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#31 0x56009a6999d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x56009a56e0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3450235] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3450235] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3450235] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-ls-emd.inp.out
#15 0x556d567b6d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x556d56da370c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x556d56da6e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x556d577dca43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x556d578babbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x556d578babbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x556d57588c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x556d575957db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x556d570429dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#0 0x14b3e147a960 in ???
#24 0x556d56e45c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#1 0x14b3e1479ac5 in ???
#2 0x14b3e0d4c51f in ???
#3 0x14b3e87234ab in ???
#4 0x14b3e175c519 in ???
#5 0x14b3e84d2b5b in ???
#6 0x14b3e8537ec6 in ???
#7 0x14b3e7fdedac in ???
#8 0x14b3e7fde540 in ???
#9 0x14b3e7fe8f08 in ???
#10 0x14b3e824f7b8 in ???
#11 0x14b3e824df23 in ???
#12 0x14b3e824d529 in ???
#13 0x55645bb23b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55645bb25860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x556459590d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#25 0x556d5607d430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x556d5607d430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#16 0x556459b7d70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x556459b80e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55645a5b6a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#27 0x556d56079df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x556d5607a7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#19 0x55645a694bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55645a694bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#29 0x556d55ed4e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x556d55ed9ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x556d55ed39d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x556d55da80ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#21 0x55645a362c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55645a36f7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x556459e1c9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x556459c1fc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x556458e57430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x556458e57430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x556458e53df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x556458e547f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#29 0x556458caee72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x556458cb3ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x556458cad9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x556458b820ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3450672] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3450672] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3450672] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-ls-rtp.inp.out
#9 0x1528cdb01f08 in ???
#10 0x1528cdd687b8 in ???
#11 0x1528cdd66f23 in ???
#12 0x1528cdd66529 in ???
#13 0x560077254b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x560077256860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x560074cc1d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x5600752ae70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x5600752b1e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x560075ce7a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x560075dc5bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x560075dc5bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x560075a93c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x560075aa07db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x56007554d9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x560075350c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x560074588430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x560074588430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#0 0x14e0354c4960 in ???
#1 0x14e0354c3ac5 in ???
#2 0x14e034d9651f in ???
#3 0x14e03c76d4ab in ???
#4 0x14e0357a6519 in ???
#5 0x14e03c51cb5b in ???
#6 0x14e03c581ec6 in ???
#7 0x14e03c028dac in ???
#8 0x14e03c028540 in ???
#9 0x14e03c032f08 in ???
#10 0x14e03c2997b8 in ???
#11 0x14e03c297f23 in ???
#12 0x14e03c297529 in ???
#13 0x563a413c3b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x563a413c5860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x563a3ee30d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x563a3f41d70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x563a3f420e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#27 0x5600743e1849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#28 0x5600743e4ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#29 0x5600743de9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#30 0x5600742b30ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#18 0x563a3fe56a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x563a3ff34bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x563a3ff34bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x563a3fc02c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x563a3fc0f7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x563a3f6bc9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x563a3f4bfc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x563a3e6f7430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x563a3e6f7430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x563a3e550849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#28 0x563a3e553ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#29 0x563a3e54d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#30 0x563a3e4220ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3450929] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3450929] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3450929] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp.out
#9 0x147b0958bf08 in ???
#10 0x147b097f27b8 in ???
#11 0x147b097f0f23 in ???
#12 0x147b097f0529 in ???
#13 0x561c476d2b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x561c476d4860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x561c4513fd04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x561c4572c70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x561c4572fe9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x561c46165a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x561c46243bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x561c46243bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#0 0x145e26a81960 in ???
#1 0x145e26a80ac5 in ???
#2 0x145e2635351f in ???
#3 0x145e2dd2a4ab in ???
#4 0x145e26d63519 in ???
#5 0x145e2dad9b5b in ???
#6 0x145e2db3eec6 in ???
#7 0x145e2d5e5dac in ???
#8 0x145e2d5e5540 in ???
#9 0x145e2d5eff08 in ???
#10 0x145e2d8567b8 in ???
#11 0x145e2d854f23 in ???
#12 0x145e2d854529 in ???
#13 0x55bdfee30b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55bdfee32860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55bdfc89dd04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#21 0x561c45f11c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x561c45f1e7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#16 0x55bdfce8a70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55bdfce8de9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55bdfd8c3a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#23 0x561c459cb9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x55bdfd9a1bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55bdfd9a1bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#24 0x561c457cec9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x55bdfd66fc21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55bdfd67c7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#25 0x561c44a06430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x561c44a06430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#23 0x55bdfd1299dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#27 0x561c4485f849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#28 0x561c44862ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#29 0x561c4485c9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#30 0x561c447310ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#24 0x55bdfcf2cc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x55bdfc164430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x55bdfc164430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x55bdfbfbd849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#28 0x55bdfbfc0ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#29 0x55bdfbfba9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#30 0x55bdfbe8f0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3451213] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3451213] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3451213] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp.out
#15 0x558b0177bd04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x558b01d6870c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x558b01d6be9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x558b027a1a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x558b0287fbbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x558b0287fbbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x558b0254dc21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x558b0255a7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x558b020079dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x558b01e0ac9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x558b01042430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x558b01042430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x558b0103edf7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x558b0103f7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#29 0x558b00e99e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x558b00e9eab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x558b00e989d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x558b00d6d0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#0 0x14ee07c8d960 in ???
#1 0x14ee07c8cac5 in ???
#2 0x14ee0755f51f in ???
#3 0x14ee0ef364ab in ???
#4 0x14ee07f6f519 in ???
#5 0x14ee0ece5b5b in ???
#6 0x14ee0ed4aec6 in ???
#7 0x14ee0e7f1dac in ???
#8 0x14ee0e7f1540 in ???
#9 0x14ee0e7fbf08 in ???
#10 0x14ee0ea627b8 in ???
#11 0x14ee0ea60f23 in ???
#12 0x14ee0ea60529 in ???
#13 0x556398847b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x556398849860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5563962b4d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x5563968a170c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x5563968a4e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x5563972daa43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x5563973b8bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x5563973b8bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x556397086c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x5563970937db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x556396b409dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x556396943c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x556395b7b430 in rt_initial_guess
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:493
#26 0x556395b7b430 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:135
#27 0x556395b77df7 in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:365
#28 0x556395b787f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#29 0x5563959d2e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#30 0x5563959d7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#31 0x5563959d19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#32 0x5563958a60ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3451897] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3451897] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3451897] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-gpw-3/OH-H2O-bsse.inp.out
#9 0x14c268797f08 in ???
#10 0x14c2689fe7b8 in ???
#11 0x14c2689fcf23 in ???
#12 0x14c2689fc529 in ???
#13 0x55af77434b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55af77436860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55af74ea1d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#0 0x14d66a989960 in ???
#1 0x14d66a988ac5 in ???
#2 0x14d66a25b51f in ???
#3 0x14d671c324ab in ???
#4 0x14d66ac6b519 in ???
#5 0x14d6719e1b5b in ???
#6 0x14d671a46ec6 in ???
#7 0x14d6714eddac in ???
#8 0x14d6714ed540 in ???
#9 0x14d6714f7f08 in ???
#10 0x14d67175e7b8 in ???
#11 0x14d67175cf23 in ???
#12 0x14d67175c529 in ???
#13 0x555bbd73eb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x555bbd740860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x555bbb1abd04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x555bbb79870c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x555bbb79be9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#16 0x55af7548e70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55af75491e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x555bbc1d1a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#18 0x55af75ec7a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x555bbc2afbbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x555bbc2afbbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#19 0x55af75fa5bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55af75fa5bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x555bbbf7dc21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x555bbbf8a7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#21 0x55af75c73c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55af75c807db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x555bbba379dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#23 0x55af7572d9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x55af74cf9bda in eval_bsse_energy_low
at $HOME/softwares/cp2k-2025.1/src/bsse.F:330
#25 0x55af74cfdf70 in eval_bsse_energy
at $HOME/softwares/cp2k-2025.1/src/bsse.F:179
#26 0x55af74cfdf70 in __bsse_MOD_do_bsse_calculation
at $HOME/softwares/cp2k-2025.1/src/bsse.F:126
#24 0x555bbb003bda in eval_bsse_energy_low
at $HOME/softwares/cp2k-2025.1/src/bsse.F:330
#25 0x555bbb007f70 in eval_bsse_energy
at $HOME/softwares/cp2k-2025.1/src/bsse.F:179
#26 0x555bbb007f70 in __bsse_MOD_do_bsse_calculation
at $HOME/softwares/cp2k-2025.1/src/bsse.F:126
#27 0x55af745c13d2 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:369
#28 0x55af745c4ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x555bba8cb3d2 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:369
#28 0x555bba8ceab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#29 0x55af745be9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#30 0x55af744930ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#29 0x555bba8c89d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#30 0x555bba79d0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448928] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448928] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448928] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-gpw-3/NO2-mulliken.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14753202b960 in ???
#1 0x14753202aac5 in ???
#2 0x1475318fd51f in ???
#3 0x1475392d44ab in ???
#4 0x14753230d519 in ???
#5 0x147539083b5b in ???
#6 0x1475390e8ec6 in ???
#7 0x147538d440cf in ???
#8 0x14753913c877 in ???
#0 0x15521436c960 in ???
#1 0x15521436bac5 in ???
#2 0x155213c3e51f in ???
#3 0x15521b6154ab in ???
#9 0x557bcc0179d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#4 0x15521464e519 in ???
#5 0x15521b3c4b5b in ???
#6 0x15521b429ec6 in ???
#7 0x15521b0850cf in ???
#8 0x15521b47d877 in ???
#9 0x55c65d0699d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#10 0x557bc9697ef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x557bc96a1c0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x557bc96a1c0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x557bc96b11dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x557bc96b17ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#10 0x55c65a6e9ef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x55c65a6f3c0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x55c65a6f3c0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x55c65a7031dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x55c65a7037ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#15 0x557bc95cdc13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x557bc95db0a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x557bc95db0a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#18 0x557bcaef66fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#15 0x55c65a61fc13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x55c65a62d0a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x55c65a62d0a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#19 0x557bca882983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#18 0x55c65bf486fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#20 0x557bca32f9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x55c65b8d4983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#20 0x55c65b3819dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x557bca132c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x557bc91c3d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#23 0x557bc91c6ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x557bc91c09d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x557bc90950ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#21 0x55c65b184c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x55c65a215d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#23 0x55c65a218ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x55c65a2129d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x55c65a0e70ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3451794] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3451794] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3451794] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-dens-pulse-1.inp.out
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a8bc9) [0x5581cbb98bc9]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5abaec) [0x5581cbb9baec]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5581cba06e84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x5581cb86084a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5581cb863aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5581cb85d9d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5581cb7320cf]
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x150f41323d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x150f41323e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5581cb85bc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x150f41a6a960 in ???
#1 0x150f41a69ac5 in ???
#2 0x150f4133c51f in ???
#3 0x150f48d134ab in ???
#4 0x150f41d4c519 in ???
#5 0x150f48ac2b5b in ???
#6 0x150f48b27ec6 in ???
#7 0x150f485cedac in ???
#8 0x150f485ce540 in ???
#9 0x150f485d8f08 in ???
#10 0x150f4883f7b8 in ???
#11 0x150f4883df23 in ???
#12 0x150f4883d529 in ???
#0 0x153e8ef65960 in ???
#1 0x153e8ef64ac5 in ???
#2 0x153e8e83751f in ???
#3 0x153e9620e4ab in ???
#4 0x153e8f247519 in ???
#5 0x153e95fbdb5b in ???
#6 0x153e96022ec6 in ???
#7 0x153e95ac9dac in ???
#8 0x153e95ac9540 in ???
#9 0x153e95ad3f08 in ???
#10 0x153e95d3a7b8 in ???
#11 0x153e95d38f23 in ???
#12 0x153e95d38529 in ???
#13 0x5581ce6d3b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#13 0x55f362d93b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5581ce6d5860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#14 0x55f362d95860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5581cbb9750b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5581cbb98bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x5581cbb9baeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#15 0x55f36025750b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55f360258bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x55f36025baeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#18 0x5581cba06e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#18 0x55f3600c6e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55f3600c6e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#19 0x5581cba06e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5581cb860849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#20 0x55f35ff20849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55f35ff23ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#21 0x5581cb863ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55f35ff1d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#22 0x5581cb85d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5581cb7320ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#23 0x55f35fdf20ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3446533] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3446533] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3446533] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-dens-pulse-2.inp.out
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55a3e6825aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55a3e681f9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55a3e66f40cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x1503fcbdbd90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x1503fcbdbe40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55a3e681dc95]
=================================
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x15262a2c5d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x15262a2c5e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5637eea92c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x1503fd322960 in ???
#1 0x1503fd321ac5 in ???
#2 0x1503fcbf451f in ???
#3 0x1504045cb4ab in ???
#4 0x1503fd604519 in ???
#5 0x15040437ab5b in ???
#6 0x1504043dfec6 in ???
#7 0x150403e86dac in ???
#8 0x150403e86540 in ???
#9 0x150403e90f08 in ???
#10 0x1504040f77b8 in ???
#11 0x1504040f5f23 in ???
#12 0x1504040f5529 in ???
#0 0x15262aa0c960 in ???
#1 0x15262aa0bac5 in ???
#2 0x15262a2de51f in ???
#3 0x152631cb54ab in ???
#4 0x15262acee519 in ???
#5 0x152631a64b5b in ???
#6 0x152631ac9ec6 in ???
#7 0x152631570dac in ???
#8 0x152631570540 in ???
#9 0x15263157af08 in ???
#10 0x1526317e17b8 in ???
#11 0x1526317dff23 in ???
#12 0x1526317df529 in ???
#13 0x55a3e9695b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55a3e9697860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x5637f190ab83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5637f190c860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55a3e6b5950b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55a3e6b5d9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55a3e6b5d9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x5637eedce50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5637eedd29ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5637eedd29ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x55a3e69c8e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55a3e69c8e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x5637eec3de83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5637eec3de83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55a3e6822849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55a3e6825ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x5637eea97849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5637eea9aab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55a3e681f9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#22 0x5637eea949d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5637ee9690ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#23 0x55a3e66f40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3446939] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3446939] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3446939] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-dens-pulse-3.inp.out
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x5640f9d0450c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x5640f9d089ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5640f9b73e84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x5640f99cd84a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5640f99d0aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5640f99ca9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5640f989f0cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14cf7f719d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14cf7f719e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5640f99c8c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14cf7fe60960 in ???
#1 0x14cf7fe5fac5 in ???
#2 0x14cf7f73251f in ???
#3 0x14cf871094ab in ???
#4 0x14cf80142519 in ???
#5 0x14cf86eb8b5b in ???
#6 0x14cf86f1dec6 in ???
#7 0x14cf869c4dac in ???
#8 0x14cf869c4540 in ???
#9 0x14cf869cef08 in ???
#10 0x14cf86c357b8 in ???
#11 0x14cf86c33f23 in ???
#12 0x14cf86c33529 in ???
#13 0x5640fc840b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5640fc842860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x14b435ec3960 in ???
#1 0x14b435ec2ac5 in ???
#2 0x14b43579551f in ???
#3 0x14b43d16c4ab in ???
#4 0x14b4361a5519 in ???
#5 0x14b43cf1bb5b in ???
#6 0x14b43cf80ec6 in ???
#7 0x14b43ca27dac in ???
#8 0x14b43ca27540 in ???
#9 0x14b43ca31f08 in ???
#10 0x14b43cc987b8 in ???
#11 0x14b43cc96f23 in ???
#12 0x14b43cc96529 in ???
#13 0x55d1aa790b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55d1aa792860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5640f9d0450b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5640f9d089ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5640f9d089ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x55d1a7c5450b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55d1a7c589ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55d1a7c589ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x5640f9b73e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5640f9b73e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x55d1a7ac3e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55d1a7ac3e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5640f99cd849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5640f99d0ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5640f99ca9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5640f989f0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x55d1a791d849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55d1a7920ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55d1a791a9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55d1a77ef0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3447229] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3447229] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3447229] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-dens-pulse-4.inp.out
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5aba66) [0x559314b3ca66]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5593149a7e84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x55931480184a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x559314804aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5593147fe9d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5593146d30cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x149f2f5aad90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x149f2f5aae40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5593147fcc95]
=================================
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x1514b47aa960 in ???
#1 0x1514b47a9ac5 in ???
#2 0x1514b407c51f in ???
#3 0x1514bba534ab in ???
#4 0x1514b4a8c519 in ???
#5 0x1514bb802b5b in ???
#6 0x1514bb867ec6 in ???
#7 0x1514bb30edac in ???
#8 0x1514bb30e540 in ???
#9 0x1514bb318f08 in ???
#10 0x1514bb57f7b8 in ???
#11 0x1514bb57df23 in ???
#0 0x149f2fcf1960 in ???
#1 0x149f2fcf0ac5 in ???
#2 0x149f2f5c351f in ???
#3 0x149f36f9a4ab in ???
#4 0x149f2ffd3519 in ???
#5 0x149f36d49b5b in ???
#6 0x149f36daeec6 in ???
#7 0x149f36855dac in ???
#8 0x149f36855540 in ???
#9 0x149f3685ff08 in ???
#10 0x149f36ac67b8 in ???
#11 0x149f36ac4f23 in ???
#12 0x149f36ac4529 in ???
#12 0x1514bb57d529 in ???
#13 0x559317674b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x559317676860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x55db99590b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55db99592860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x559314b3850b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#15 0x55db96a5450b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x559314b3b1ce in apply_delta_pulse_mag
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:662
#17 0x559314b3ca65 in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:194
#16 0x55db96a571ce in apply_delta_pulse_mag
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:662
#17 0x55db96a58a65 in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:194
#18 0x5593149a7e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5593149a7e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x55db968c3e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55db968c3e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x559314801849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x559314804ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x55db9671d849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55db96720ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5593147fe9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5593146d30ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x55db9671a9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55db965ef0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3447461] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3447461] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3447461] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-dens-pulse-5.inp.out
11 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0x754) [0x150d1ec88f24]
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x150d1ec8852a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x5588ff6f8b84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x5588ff6fa861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x5588fcbbc50c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x5588fcbc09ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5588fca2be84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x5588fc88584a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5588fc888aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5588fc8829d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5588fc7570cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x150d1776ed90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x150d1776ee40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5588fc880c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x150d17eb5960 in ???
#1 0x150d17eb4ac5 in ???
#2 0x150d1778751f in ???
#3 0x150d1f15e4ab in ???
#4 0x150d18197519 in ???
#5 0x150d1ef0db5b in ???
#6 0x150d1ef72ec6 in ???
#7 0x150d1ea19dac in ???
#8 0x150d1ea19540 in ???
#9 0x150d1ea23f08 in ???
#10 0x150d1ec8a7b8 in ???
#11 0x150d1ec88f23 in ???
#12 0x150d1ec88529 in ???
#13 0x5588ff6f8b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5588ff6fa860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5588fcbbc50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5588fcbc09ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5588fcbc09ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x5588fca2be83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5588fca2be83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5588fc885849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5588fc888ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5588fc8829d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5588fc7570ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#0 0x154974dd8960 in ???
#1 0x154974dd7ac5 in ???
#2 0x1549746aa51f in ???
#3 0x15497c0814ab in ???
#4 0x1549750ba519 in ???
#5 0x15497be30b5b in ???
#6 0x15497be95ec6 in ???
#7 0x15497b93cdac in ???
#8 0x15497b93c540 in ???
#9 0x15497b946f08 in ???
#10 0x15497bbad7b8 in ???
#11 0x15497bbabf23 in ???
#12 0x15497bbab529 in ???
#13 0x556bc8450b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x556bc8452860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x556bc591450b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x556bc59189ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x556bc59189ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x556bc5783e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x556bc5783e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x556bc55dd849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x556bc55e0ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x556bc55da9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x556bc54af0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3447681] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3447681] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3447681] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp.out
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a8bc9) [0x55bd9ed61bc9]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5abaec) [0x55bd9ed64aec]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x55bd9ebcfe84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x55bd9ea2984a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55bd9ea2caba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55bd9ea269d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55bd9e8fb0cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14bb1f1b2d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14bb1f1b2e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55bd9ea24c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14a194066960 in ???
#1 0x14a194065ac5 in ???
#2 0x14a19393851f in ???
#3 0x14a19b30f4ab in ???
#4 0x14a194348519 in ???
#5 0x14a19b0beb5b in ???
#6 0x14a19b123ec6 in ???
#7 0x14a19abcadac in ???
#8 0x14a19abca540 in ???
#9 0x14a19abd4f08 in ???
#10 0x14a19ae3b7b8 in ???
#11 0x14a19ae39f23 in ???
#12 0x14a19ae39529 in ???
#0 0x14bb1f8f9960 in ???
#1 0x14bb1f8f8ac5 in ???
#2 0x14bb1f1cb51f in ???
#3 0x14bb26ba24ab in ???
#4 0x14bb1fbdb519 in ???
#5 0x14bb26951b5b in ???
#6 0x14bb269b6ec6 in ???
#7 0x14bb2645ddac in ???
#8 0x14bb2645d540 in ???
#9 0x14bb26467f08 in ???
#10 0x14bb266ce7b8 in ???
#11 0x14bb266ccf23 in ???
#12 0x14bb266cc529 in ???
#13 0x55f89cc92b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55f89cc94860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x55bda189cb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55bda189e860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55f89a15650b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55f89a157bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x55f89a15aaeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#15 0x55bd9ed6050b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55bd9ed61bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x55bd9ed64aeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#18 0x55f899fc5e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55f899fc5e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x55bd9ebcfe83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55bd9ebcfe83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55f899e1f849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55f899e22ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x55bd9ea29849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55bd9ea2cab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55f899e1c9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55f899cf10ce in main
#22 0x55bd9ea269d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55bd9e8fb0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3447904] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3447904] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3447904] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp.out
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x557e8f80b50c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x557e8f80f9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x557e8f67ae84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x557e8f4d484a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x557e8f4d7aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x557e8f4d19d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x557e8f3a60cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14c17994bd90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14c17994be40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x557e8f4cfc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x154c9655b960 in ???
#1 0x154c9655aac5 in ???
#2 0x154c95e2d51f in ???
#3 0x154c9d8044ab in ???
#4 0x154c9683d519 in ???
#5 0x154c9d5b3b5b in ???
#6 0x154c9d618ec6 in ???
#7 0x154c9d0bfdac in ???
#8 0x154c9d0bf540 in ???
#9 0x154c9d0c9f08 in ???
#10 0x154c9d3307b8 in ???
#11 0x154c9d32ef23 in ???
#12 0x154c9d32e529 in ???
#0 0x14c17a092960 in ???
#1 0x14c17a091ac5 in ???
#2 0x14c17996451f in ???
#3 0x14c18133b4ab in ???
#4 0x14c17a374519 in ???
#5 0x14c1810eab5b in ???
#6 0x14c18114fec6 in ???
#7 0x14c180bf6dac in ???
#8 0x14c180bf6540 in ???
#9 0x14c180c00f08 in ???
#10 0x14c180e677b8 in ???
#11 0x14c180e65f23 in ???
#12 0x14c180e65529 in ???
#13 0x5596dbc5db83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5596dbc5f860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x557e92347b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x557e92349860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5596d912150b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5596d91259ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5596d91259ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x557e8f80b50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x557e8f80f9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x557e8f80f9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x5596d8f90e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5596d8f90e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x557e8f67ae83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x557e8f67ae83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5596d8dea849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5596d8dedab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x557e8f4d4849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x557e8f4d7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5596d8de79d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5596d8cbc0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x557e8f4d19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x557e8f3a60ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448264] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448264] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448264] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp.out
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x55c40ae4750c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x55c40ae4b9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x55c40acb6e84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x55c40ab1084a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55c40ab13aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55c40ab0d9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55c40a9e20cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14c792709d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14c792709e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55c40ab0bc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14a3d6e15960 in ???
#1 0x14a3d6e14ac5 in ???
#2 0x14a3d66e751f in ???
#3 0x14a3de0be4ab in ???
#4 0x14a3d70f7519 in ???
#5 0x14a3dde6db5b in ???
#6 0x14a3dded2ec6 in ???
#7 0x14a3dd979dac in ???
#8 0x14a3dd979540 in ???
#9 0x14a3dd983f08 in ???
#10 0x14a3ddbea7b8 in ???
#11 0x14a3ddbe8f23 in ???
#12 0x14a3ddbe8529 in ???
#13 0x55bb15d0db83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55bb15d0f860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55bb131d150b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55bb131d59ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55bb131d59ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x55bb13040e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55bb13040e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55bb12e9a849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55bb12e9dab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55bb12e979d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55bb12d6c0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#0 0x14c792e50960 in ???
#1 0x14c792e4fac5 in ???
#2 0x14c79272251f in ???
#3 0x14c79a0f94ab in ???
#4 0x14c793132519 in ???
#5 0x14c799ea8b5b in ???
#6 0x14c799f0dec6 in ???
#7 0x14c7999b4dac in ???
#8 0x14c7999b4540 in ???
#9 0x14c7999bef08 in ???
#10 0x14c799c257b8 in ???
#11 0x14c799c23f23 in ???
#12 0x14c799c23529 in ???
#13 0x55c40d983b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55c40d985860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55c40ae4750b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55c40ae4b9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55c40ae4b9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x55c40acb6e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55c40acb6e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55c40ab10849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55c40ab13ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55c40ab0d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55c40a9e20ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448531] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448531] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448531] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp.out
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55a41bd05c95]
=================================
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x559e2f6f8e84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x559e2f55284a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x559e2f555aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x559e2f54f9d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x559e2f4240cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14ed898c7d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14ed898c7e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x559e2f54dc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14ed8a00e960 in ???
#1 0x14ed8a00dac5 in ???
#2 0x14ed898e051f in ???
#3 0x14ed912b74ab in ???
#4 0x14ed8a2f0519 in ???
#5 0x14ed91066b5b in ???
#6 0x14ed910cbec6 in ???
#7 0x14ed90b72dac in ???
#8 0x14ed90b72540 in ???
#9 0x14ed90b7cf08 in ???
#10 0x14ed90de37b8 in ???
#11 0x14ed90de1f23 in ???
#12 0x14ed90de1529 in ???
#13 0x559e323c5b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x559e323c7860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x559e2f88950b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x559e2f88c1ce in apply_delta_pulse_mag
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:662
#17 0x559e2f88da65 in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:194
#18 0x559e2f6f8e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x559e2f6f8e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x559e2f552849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x559e2f555ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#0 0x14d18d08d960 in ???
#22 0x559e2f54f9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x559e2f4240ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#1 0x14d18d08cac5 in ???
#2 0x14d18c95f51f in ???
#3 0x14d1943364ab in ???
#4 0x14d18d36f519 in ???
#5 0x14d1940e5b5b in ???
#6 0x14d19414aec6 in ???
#7 0x14d193bf1dac in ???
#8 0x14d193bf1540 in ???
#9 0x14d193bfbf08 in ???
#10 0x14d193e627b8 in ???
#11 0x14d193e60f23 in ???
#12 0x14d193e60529 in ???
#13 0x55a41eb7db83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55a41eb7f860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55a41c04150b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55a41c0441ce in apply_delta_pulse_mag
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:662
#17 0x55a41c045a65 in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:194
#18 0x55a41beb0e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55a41beb0e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55a41bd0a849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55a41bd0dab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55a41bd079d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55a41bbdc0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448833] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448833] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448833] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp.out
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55ee6f90c9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55ee6f7e10cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14d4d8ca9d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14d4d8ca9e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55ee6f90ac95]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5633008b60cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14c7e1520d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14c7e1520e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5633009dfc95]
=================================
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14c7e1c67960 in ???
#1 0x14c7e1c66ac5 in ???
#2 0x14c7e153951f in ???
#3 0x14c7e8f104ab in ???
#4 0x14c7e1f49519 in ???
#5 0x14c7e8cbfb5b in ???
#6 0x14c7e8d24ec6 in ???
#7 0x14c7e87cbdac in ???
#8 0x14c7e87cb540 in ???
#9 0x14c7e87d5f08 in ???
#10 0x14c7e8a3c7b8 in ???
#11 0x14c7e8a3af23 in ???
#12 0x14c7e8a3a529 in ???
#13 0x563303857b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x563303859860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x563300d1b50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x563300d1f9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x563300d1f9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x563300b8ae83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x563300b8ae83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#0 0x14d4d93f0960 in ???
#1 0x14d4d93efac5 in ???
#2 0x14d4d8cc251f in ???
#3 0x14d4e06994ab in ???
#4 0x14d4d96d2519 in ???
#5 0x14d4e0448b5b in ???
#6 0x14d4e04adec6 in ???
#7 0x14d4dff54dac in ???
#8 0x14d4dff54540 in ???
#9 0x14d4dff5ef08 in ???
#10 0x14d4e01c57b8 in ???
#11 0x14d4e01c3f23 in ???
#12 0x14d4e01c3529 in ???
#13 0x55ee72782b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55ee72784860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#20 0x5633009e4849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5633009e7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5633009e19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5633008b60ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#15 0x55ee6fc4650b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55ee6fc4a9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55ee6fc4a9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x55ee6fab5e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55ee6fab5e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55ee6f90f849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55ee6f912ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55ee6f90c9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55ee6f7e10ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3449059] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3449059] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3449059] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp.out
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x14d6a6c5c52a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x56151c5d8b84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x56151c5da861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x561519a9c50c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a8bc9) [0x561519a9dbc9]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5abaec) [0x561519aa0aec]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x56151990be84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x56151976584a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x561519768aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5615197629d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5615196370cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14d69f742d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14d69f742e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x561519760c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14d69fe89960 in ???
#1 0x14d69fe88ac5 in ???
#2 0x14d69f75b51f in ???
#3 0x14d6a71324ab in ???
#4 0x14d6a016b519 in ???
#5 0x14d6a6ee1b5b in ???
#6 0x14d6a6f46ec6 in ???
#7 0x14d6a69eddac in ???
#8 0x14d6a69ed540 in ???
#9 0x14d6a69f7f08 in ???
#10 0x14d6a6c5e7b8 in ???
#11 0x14d6a6c5cf23 in ???
#12 0x14d6a6c5c529 in ???
#13 0x56151c5d8b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x56151c5da860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x1518e70fe960 in ???
#1 0x1518e70fdac5 in ???
#2 0x1518e69d051f in ???
#3 0x1518ee3a74ab in ???
#4 0x1518e73e0519 in ???
#5 0x1518ee156b5b in ???
#6 0x1518ee1bbec6 in ???
#7 0x1518edc62dac in ???
#8 0x1518edc62540 in ???
#9 0x1518edc6cf08 in ???
#10 0x1518eded37b8 in ???
#11 0x1518eded1f23 in ???
#12 0x1518eded1529 in ???
#13 0x5563a300eb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5563a3010860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x561519a9c50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x561519a9dbc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x561519aa0aeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#15 0x5563a04d250b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5563a04d3bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x5563a04d6aeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#18 0x56151990be83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x56151990be83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x5563a0341e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5563a0341e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x561519765849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x561519768ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5615197629d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5615196370ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x5563a019b849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5563a019eab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5563a01989d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5563a006d0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3449347] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3449347] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3449347] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp.out
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x557e77bcc84a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x557e77bcfaba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x557e77bc99d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x557e77a9e0cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14cb0c553d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14cb0c553e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x557e77bc7c95]
=================================
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14d08e65be40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55c902222c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14cb0cc9a960 in ???
#1 0x14cb0cc99ac5 in ???
#2 0x14cb0c56c51f in ???
#3 0x14cb13f434ab in ???
#4 0x14cb0cf7c519 in ???
#5 0x14cb13cf2b5b in ???
#6 0x14cb13d57ec6 in ???
#7 0x14cb137fedac in ???
#8 0x14cb137fe540 in ???
#9 0x14cb13808f08 in ???
#0 0x14d08eda2960 in ???
#1 0x14d08eda1ac5 in ???
#2 0x14d08e67451f in ???
#3 0x14d09604b4ab in ???
#4 0x14d08f084519 in ???
#5 0x14d095dfab5b in ???
#6 0x14d095e5fec6 in ???
#7 0x14d095906dac in ???
#8 0x14d095906540 in ???
#9 0x14d095910f08 in ???
#10 0x14d095b777b8 in ???
#11 0x14d095b75f23 in ???
#12 0x14d095b75529 in ???
#10 0x14cb13a6f7b8 in ???
#11 0x14cb13a6df23 in ???
#12 0x14cb13a6d529 in ???
#13 0x557e7aa3fb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x557e7aa41860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x55c90509ab83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55c90509c860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55c90255e50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55c9025629ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55c9025629ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x557e77f0350b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x557e77f079ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x557e77f079ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x557e77d72e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x557e77d72e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x55c9023cde83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55c9023cde83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55c902227849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55c90222aab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x557e77bcc849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x557e77bcfab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55c9022249d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55c9020f90ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x557e77bc99d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x557e77a9e0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3449596] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3449596] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3449596] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp.out
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x557dd4c0b9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x557dd4a76e84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x557dd48d084a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x557dd48d3aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x557dd48cd9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x557dd47a20cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14601a056d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14601a056e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x557dd48cbc95]
=================================
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14fea5287960 in ???
#1 0x14fea5286ac5 in ???
#2 0x14fea4b5951f in ???
#3 0x14feac5304ab in ???
#4 0x14fea5569519 in ???
#5 0x14feac2dfb5b in ???
#6 0x14feac344ec6 in ???
#7 0x14feabdebdac in ???
#8 0x14feabdeb540 in ???
#9 0x14feabdf5f08 in ???
#10 0x14feac05c7b8 in ???
#11 0x14feac05af23 in ???
#12 0x14feac05a529 in ???
#13 0x55bb03b3fb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55bb03b41860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55bb0100350b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55bb010079ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55bb010079ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x55bb00e72e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55bb00e72e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55bb00ccc849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55bb00ccfab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55bb00cc99d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55bb00b9e0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#0 0x14601a79d960 in ???
#1 0x14601a79cac5 in ???
#2 0x14601a06f51f in ???
#3 0x146021a464ab in ???
#4 0x14601aa7f519 in ???
#5 0x1460217f5b5b in ???
#6 0x14602185aec6 in ???
#7 0x146021301dac in ???
#8 0x146021301540 in ???
#9 0x14602130bf08 in ???
#10 0x1460215727b8 in ???
#11 0x146021570f23 in ???
#12 0x146021570529 in ???
#13 0x557dd7743b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x557dd7745860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x557dd4c0750b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x557dd4c0b9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x557dd4c0b9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x557dd4a76e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x557dd4a76e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x557dd48d0849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x557dd48d3ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x557dd48cd9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x557dd47a20ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3449845] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3449845] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3449845] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp.out
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5aa1cf) [0x558c07ea01cf]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5aba66) [0x558c07ea1a66]
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x558c07d0ce84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x558c07b6684a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x558c07b69aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x558c07b639d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x558c07a380cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14c0a323bd90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14c0a323be40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x558c07b61c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14c0a3982960 in ???
#1 0x14c0a3981ac5 in ???
#2 0x14c0a325451f in ???
#3 0x14c0aac2b4ab in ???
#4 0x14c0a3c64519 in ???
#5 0x14c0aa9dab5b in ???
#6 0x14c0aaa3fec6 in ???
#7 0x14c0aa4e6dac in ???
#8 0x14c0aa4e6540 in ???
#9 0x14c0aa4f0f08 in ???
#10 0x14c0aa7577b8 in ???
#11 0x14c0aa755f23 in ???
#12 0x14c0aa755529 in ???
#0 0x149b58bd4960 in ???
#1 0x149b58bd3ac5 in ???
#2 0x149b584a651f in ???
#3 0x149b5fe7d4ab in ???
#4 0x149b58eb6519 in ???
#5 0x149b5fc2cb5b in ???
#6 0x149b5fc91ec6 in ???
#7 0x149b5f738dac in ???
#8 0x149b5f738540 in ???
#9 0x149b5f742f08 in ???
#10 0x149b5f9a97b8 in ???
#11 0x149b5f9a7f23 in ???
#12 0x149b5f9a7529 in ???
#13 0x558c0a9d9b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x558c0a9db860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x55983b68bb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55983b68d860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x558c07e9d50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x558c07ea01ce in apply_delta_pulse_mag
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:662
#17 0x558c07ea1a65 in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:194
#15 0x559838b4f50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x559838b521ce in apply_delta_pulse_mag
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:662
#17 0x559838b53a65 in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:194
#18 0x5598389bee83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5598389bee83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x558c07d0ce83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x558c07d0ce83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x558c07b66849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x558c07b69ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x559838818849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55983881bab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5598388159d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5598386ea0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x558c07b639d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x558c07a380ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3450119] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3450119] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3450119] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp.out
11 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0x754) [0x148a8d04bf24]
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x148a8d04b52a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x55e62ac87b84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x55e62ac89861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x55e62814b50c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x55e62814f9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x55e627fbae84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x55e627e1484a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55e627e17aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55e627e119d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55e627ce60cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x148a85b31d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x148a85b31e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55e627e0fc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x15415ca18960 in ???
#1 0x15415ca17ac5 in ???
#2 0x15415c2ea51f in ???
#3 0x154163cc14ab in ???
#4 0x15415ccfa519 in ???
#5 0x154163a70b5b in ???
#6 0x154163ad5ec6 in ???
#7 0x15416357cdac in ???
#8 0x15416357c540 in ???
#9 0x154163586f08 in ???
#10 0x1541637ed7b8 in ???
#11 0x1541637ebf23 in ???
#12 0x1541637eb529 in ???
#13 0x5643e9b68b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5643e9b6a860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x148a86278960 in ???
#1 0x148a86277ac5 in ???
#2 0x148a85b4a51f in ???
#3 0x148a8d5214ab in ???
#4 0x148a8655a519 in ???
#5 0x148a8d2d0b5b in ???
#6 0x148a8d335ec6 in ???
#7 0x148a8cddcdac in ???
#8 0x148a8cddc540 in ???
#9 0x148a8cde6f08 in ???
#10 0x148a8d04d7b8 in ???
#11 0x148a8d04bf23 in ???
#12 0x148a8d04b529 in ???
#13 0x55e62ac87b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55e62ac89860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5643e702c50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5643e70309ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5643e70309ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x55e62814b50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55e62814f9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55e62814f9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x5643e6e9be83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5643e6e9be83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x55e627fbae83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55e627fbae83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5643e6cf5849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5643e6cf8ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5643e6cf29d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5643e6bc70ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x55e627e14849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55e627e17ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55e627e119d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55e627ce60ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3450410] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3450410] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3450410] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp.out
9 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pdstedc_+0x639) [0x14eead67bf09]
10 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(mkl_pzheevd0_+0xf99) [0x14eead8e27b9]
11 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0x754) [0x14eead8e0f24]
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x14eead8e052a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x5576e8b5cb84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x5576e8b5e861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x5576e602050c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a8bc9) [0x5576e6021bc9]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5abaec) [0x5576e6024aec]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5576e5e8fe84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x5576e5ce984a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5576e5cecaba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5576e5ce69d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5576e5bbb0cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14eea63c6d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14eea63c6e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5576e5ce4c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14eea6b0d960 in ???
#1 0x14eea6b0cac5 in ???
#2 0x14eea63df51f in ???
#3 0x14eeaddb64ab in ???
#4 0x14eea6def519 in ???
#5 0x14eeadb65b5b in ???
#6 0x14eeadbcaec6 in ???
#7 0x14eead671dac in ???
#8 0x14eead671540 in ???
#9 0x14eead67bf08 in ???
#10 0x14eead8e27b8 in ???
#11 0x14eead8e0f23 in ???
#12 0x14eead8e0529 in ???
#13 0x5576e8b5cb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5576e8b5e860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x14faffab8960 in ???
#1 0x14faffab7ac5 in ???
#2 0x14faff38a51f in ???
#3 0x14fb06d614ab in ???
#4 0x14faffd9a519 in ???
#5 0x14fb06b10b5b in ???
#6 0x14fb06b75ec6 in ???
#7 0x14fb0661cdac in ???
#8 0x14fb0661c540 in ???
#9 0x14fb06626f08 in ???
#10 0x14fb0688d7b8 in ???
#11 0x14fb0688bf23 in ???
#12 0x14fb0688b529 in ???
#13 0x555bb885bb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x555bb885d860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5576e602050b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5576e6021bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x5576e6024aeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#15 0x555bb5d1f50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x555bb5d20bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x555bb5d23aeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#18 0x5576e5e8fe83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5576e5e8fe83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x555bb5b8ee83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x555bb5b8ee83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5576e5ce9849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5576e5cecab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5576e5ce69d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5576e5bbb0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x555bb59e8849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x555bb59ebab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x555bb59e59d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x555bb58ba0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp.out
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x14953312f52a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x5566cb0e3b84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x5566cb0e5861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x5566c85a750c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a8bc9) [0x5566c85a8bc9]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5abaec) [0x5566c85abaec]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5566c8416e84]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x5566c827084a]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5566c8273aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5566c826d9d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5566c81420cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14952bc15d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14952bc15e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5566c826bc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14952c35c960 in ???
#1 0x14952c35bac5 in ???
#2 0x14952bc2e51f in ???
#3 0x1495336054ab in ???
#4 0x14952c63e519 in ???
#5 0x1495333b4b5b in ???
#6 0x149533419ec6 in ???
#7 0x149532ec0dac in ???
#8 0x149532ec0540 in ???
#9 0x149532ecaf08 in ???
#10 0x1495331317b8 in ???
#11 0x14953312ff23 in ???
#12 0x14953312f529 in ???
#13 0x5566cb0e3b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5566cb0e5860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5566c85a750b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5566c85a8bc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x5566c85abaeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#18 0x5566c8416e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5566c8416e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x5566c8270849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5566c8273ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5566c826d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5566c81420ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#0 0x14908917e960 in ???
#1 0x14908917dac5 in ???
#2 0x149088a5051f in ???
#3 0x1490904274ab in ???
#4 0x149089460519 in ???
#5 0x1490901d6b5b in ???
#6 0x14909023bec6 in ???
#7 0x14908fce2dac in ???
#8 0x14908fce2540 in ???
#9 0x14908fcecf08 in ???
#10 0x14908ff537b8 in ???
#11 0x14908ff51f23 in ???
#12 0x14908ff51529 in ???
#13 0x560718ef5b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x560718ef7860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5607163b950b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5607163babc8 in apply_delta_pulse_electric
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:488
#17 0x5607163bdaeb in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:182
#18 0x560716228e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x560716228e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x560716082849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x560716085ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x56071607f9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x560715f540ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3451497] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3451497] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3451497] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp.out
11 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0x754) [0x14873e691f24]
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x14873e69152a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x55c3a1056b84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x55c3a1058861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x55c39e51a50c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x55c39e51e9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x55c39e389e84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x55c39e1e384a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55c39e1e6aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55c39e1e09d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55c39e0b50cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x148737177d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x148737177e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55c39e1dec95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x1487378be960 in ???
#1 0x1487378bdac5 in ???
#2 0x14873719051f in ???
#3 0x14873eb674ab in ???
#4 0x148737ba0519 in ???
#5 0x14873e916b5b in ???
#6 0x14873e97bec6 in ???
#7 0x14873e422dac in ???
#8 0x14873e422540 in ???
#9 0x14873e42cf08 in ???
#10 0x14873e6937b8 in ???
#11 0x14873e691f23 in ???
#12 0x14873e691529 in ???
#13 0x55c3a1056b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55c3a1058860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x146dba7c2960 in ???
#1 0x146dba7c1ac5 in ???
#2 0x146dba09451f in ???
#3 0x146dc1a6b4ab in ???
#4 0x146dbaaa4519 in ???
#5 0x146dc181ab5b in ???
#6 0x146dc187fec6 in ???
#7 0x146dc1326dac in ???
#8 0x146dc1326540 in ???
#9 0x146dc1330f08 in ???
#10 0x146dc15977b8 in ???
#11 0x146dc1595f23 in ???
#12 0x146dc1595529 in ???
#13 0x55556203db83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55556203f860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55c39e51a50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55c39e51e9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55c39e51e9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x55555f50150b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x55555f5059ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x55555f5059ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x55c39e389e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55c39e389e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x55555f370e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x55555f370e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x55c39e1e3849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55c39e1e6ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55c39e1e09d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55c39e0b50ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x55555f1ca849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x55555f1cdab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55555f1c79d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55555f09c0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3451964] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3451964] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3451964] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp.out
11 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0x754) [0x15236521bf24]
12 /gpfs/opt/intel/oneapi/mkl/2024.1/lib/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x15236521b52a]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e3b84) [0x5568a4f74b84]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x30e5861) [0x5568a4f76861]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x5568a243850c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x5568a243c9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x5568a22a7e84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x5568a210184a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5568a2104aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5568a20fe9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5568a1fd30cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x15235dd01d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x15235dd01e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5568a20fcc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14ab6f4b6960 in ???
#1 0x14ab6f4b5ac5 in ???
#2 0x14ab6ed8851f in ???
#3 0x14ab7675f4ab in ???
#4 0x14ab6f798519 in ???
#5 0x14ab7650eb5b in ???
#6 0x14ab76573ec6 in ???
#7 0x14ab7601adac in ???
#8 0x14ab7601a540 in ???
#9 0x14ab76024f08 in ???
#10 0x14ab7628b7b8 in ???
#11 0x14ab76289f23 in ???
#12 0x14ab76289529 in ???
#13 0x560d54022b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x560d54024860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x15235e448960 in ???
#1 0x15235e447ac5 in ???
#2 0x15235dd1a51f in ???
#3 0x1523656f14ab in ???
#4 0x15235e72a519 in ???
#5 0x1523654a0b5b in ???
#6 0x152365505ec6 in ???
#7 0x152364facdac in ???
#8 0x152364fac540 in ???
#9 0x152364fb6f08 in ???
#10 0x15236521d7b8 in ???
#11 0x15236521bf23 in ???
#12 0x15236521b529 in ???
#13 0x5568a4f74b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5568a4f76860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x560d514e650b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x560d514ea9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x560d514ea9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#15 0x5568a243850b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5568a243c9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5568a243c9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x560d51355e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x560d51355e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#18 0x5568a22a7e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5568a22a7e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#20 0x560d511af849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x560d511b2ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x560d511ac9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x560d510810ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x5568a2101849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5568a2104ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5568a20fe9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5568a1fd30ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3452190] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3452190] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3452190] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp.out
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5a750c) [0x556373bb850c]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x5ab9ad) [0x556373bbc9ad]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x416e84) [0x556373a27e84]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x27084a) [0x55637388184a]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x556373884aba]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55637387e9d3]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5563737530cf]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14b8e2df9d90]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14b8e2df9e40]
24 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55637387cc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x146866c76960 in ???
#1 0x146866c75ac5 in ???
#2 0x14686654851f in ???
#3 0x14686df1f4ab in ???
#4 0x146866f58519 in ???
#5 0x14686dcceb5b in ???
#6 0x14686dd33ec6 in ???
#7 0x14686d7dadac in ???
#8 0x14686d7da540 in ???
#9 0x14686d7e4f08 in ???
#10 0x14686da4b7b8 in ???
#11 0x14686da49f23 in ???
#12 0x14686da49529 in ???
#13 0x5619d9fc9b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5619d9fcb860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#0 0x14b8e3540960 in ???
#1 0x14b8e353fac5 in ???
#2 0x14b8e2e1251f in ???
#3 0x14b8ea7e94ab in ???
#4 0x14b8e3822519 in ???
#5 0x14b8ea598b5b in ???
#6 0x14b8ea5fdec6 in ???
#7 0x14b8ea0a4dac in ???
#8 0x14b8ea0a4540 in ???
#9 0x14b8ea0aef08 in ???
#10 0x14b8ea3157b8 in ???
#11 0x14b8ea313f23 in ???
#12 0x14b8ea313529 in ???
#13 0x5563766f4b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5563766f6860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5619d748d50b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x5619d74919ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x5619d74919ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#18 0x5619d72fce83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x5619d72fce83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#15 0x556373bb850b in orthonormalize_complex_mos
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:737
#16 0x556373bbc9ac in apply_delta_pulse_electric_periodic
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:411
#17 0x556373bbc9ac in __rt_delta_pulse_MOD_apply_delta_pulse
at $HOME/softwares/cp2k-2025.1/src/emd/rt_delta_pulse.F:172
#20 0x5619d7156849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x5619d7159ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#18 0x556373a27e83 in init_propagation_run
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:229
#19 0x556373a27e83 in __rt_propagation_MOD_rt_prop_setup
at $HOME/softwares/cp2k-2025.1/src/motion/rt_propagation.F:179
#22 0x5619d71539d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5619d70280ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x556373881849 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:360
#21 0x556373884ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55637387e9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5563737530ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3452994] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3452994] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3452994] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-gpw-4/H2O-debug-2.inp.out
#8 0x148aaf8a0877 in ???
#1 0x14db35e6cac5 in ???
#2 0x14db3573f51f in ???
#3 0x14db3d1164ab in ???
#4 0x14db3614f519 in ???
#5 0x14db3cec5b5b in ???
#6 0x14db3cf2aec6 in ???
#7 0x14db3cb860cf in ???
#8 0x14db3cf7e877 in ???
#9 0x56262c0329d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#9 0x55ba41fe19d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#10 0x5626296b2ef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x5626296bcc0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x5626296bcc0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x5626296cc1dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x5626296cc7ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#10 0x55ba3f661ef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x55ba3f66bc0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x55ba3f66bc0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x55ba3f67b1dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x55ba3f67b7ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#15 0x5626295e8c13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x5626295f60a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x5626295f60a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#15 0x55ba3f597c13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x55ba3f5a50a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x55ba3f5a50a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#18 0x56262af116fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#18 0x55ba40ec06fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#19 0x56262a89d983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#20 0x56262a34a9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x55ba4084c983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#20 0x55ba402f99dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x56262a55d580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#21 0x55ba4050c580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#22 0x56262a14dc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x56262938172b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#24 0x5626293827f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#22 0x55ba400fcc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x5626291dce72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#26 0x5626291e1ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x5626291db9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#28 0x5626290b00ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#23 0x55ba3f33072b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#24 0x55ba3f3317f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#25 0x55ba3f18be72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#26 0x55ba3f190ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x55ba3f18a9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#28 0x55ba3f05f0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448313] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448313] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448313] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-gpw-4/H2O-debug-3.inp.out
#0 0x14d3dd7b7960 in ???
#1 0x14d3dd7b6ac5 in ???
#2 0x14d3dd08951f in ???
#3 0x14d3e4a604ab in ???
#4 0x14d3dda99519 in ???
#5 0x14d3e480fb5b in ???
#6 0x14d3e4874ec6 in ???
#7 0x14d3e44d00cf in ???
#8 0x14d3e48c8877 in ???
#9 0x56295a79b9d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#9 0x56007aa109d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#10 0x562957e1bef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x562957e25c0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x562957e25c0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x562957e351dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x562957e357ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#10 0x560078090ef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x56007809ac0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x56007809ac0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x5600780aa1dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x5600780aa7ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#15 0x562957d51c13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x562957d5f0a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x562957d5f0a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#18 0x56295967a6fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#15 0x560077fc6c13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x560077fd40a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x560077fd40a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#18 0x5600798ef6fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#19 0x562959006983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#20 0x562958ab39dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x56007927b983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#20 0x560078d289dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x562958cc6580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#21 0x560078f3b580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#22 0x5629588b6c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x562957aea72b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#24 0x562957aeb7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#22 0x560078b2bc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x560077d5f72b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#24 0x560077d607f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#25 0x562957945e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#26 0x56295794aab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x5629579449d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#28 0x5629578190ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#25 0x560077bbae72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#26 0x560077bbfab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x560077bb99d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#28 0x560077a8e0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448558] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448558] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448558] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-gpw-4/H2O-debug-4.inp.out
#9 0x55e26bdba9d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#10 0x55e26943aef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x55e269444c0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x55e269444c0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x55e2694541dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x55e2694547ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#0 0x153955559960 in ???
#1 0x153955558ac5 in ???
#2 0x153954e2b51f in ???
#3 0x15395c8024ab in ???
#4 0x15395583b519 in ???
#5 0x15395c5b1b5b in ???
#6 0x15395c616ec6 in ???
#7 0x15395c2720cf in ???
#8 0x15395c66a877 in ???
#15 0x55e269370c13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x55e26937e0a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x55e26937e0a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#9 0x5625ec6699d8 in __cp_fm_basic_linalg_MOD_cp_fm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_fm_basic_linalg.F:1877
#18 0x55e26ac996fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#10 0x5625e9ce9ef9 in mi_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:937
#11 0x5625e9cf3c0b in pbc_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:1054
#12 0x5625e9cf3c0b in __eeq_method_MOD_eeq_solver
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:813
#13 0x5625e9d031dc in __eeq_method_MOD_eeq_charges
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:296
#14 0x5625e9d037ba in __eeq_method_MOD_eeq_print
at $HOME/softwares/cp2k-2025.1/src/eeq_method.F:143
#19 0x55e26a625983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#20 0x55e26a0d29dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#15 0x5625e9c1fc13 in __qs_scf_post_gpw_MOD_write_mo_free_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:2678
#16 0x5625e9c2d0a3 in write_available_results
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1669
#17 0x5625e9c2d0a3 in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:358
#21 0x55e26a2e5580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#18 0x5625eb5486fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#22 0x55e269ed5c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#19 0x5625eaed4983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#23 0x55e26910972b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#24 0x55e26910a7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#20 0x5625ea9819dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#25 0x55e268f64e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#26 0x55e268f69ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x55e268f639d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#28 0x55e268e380ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#21 0x5625eab94580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#22 0x5625ea784c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x5625e99b872b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#24 0x5625e99b97f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#25 0x5625e9813e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#26 0x5625e9818ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#27 0x5625e98129d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#28 0x5625e96e70ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3448814] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3448814] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3448814] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/H2O-field-gopt.inp.out
#5 0x146175fd5b5b in ???
#6 0x146176041c05 in ???
#7 0x146175d4c31f in ???
#8 0x146176099477 in ???
#9 0x55d8f8d404cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#0 0x1504fb0ce960 in ???
#1 0x1504fb0cdac5 in ???
#2 0x1504fa9a051f in ???
#3 0x1505023774ab in ???
#4 0x1504fb3b0519 in ???
#5 0x150502126b5b in ???
#6 0x150502192c05 in ???
#7 0x150501e9d31f in ???
#8 0x1505021ea477 in ???
#9 0x56534d4bc4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x55d8f7481df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x55d8f7488a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#10 0x56534bbfddf9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x56534bc04a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x56534ae09ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x56534ae0dbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x56534ae0dbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#12 0x55d8f668dba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x55d8f6691bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x55d8f6691bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x56534bd00d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x56534bd02866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x56534bd0f7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#15 0x55d8f7584d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x55d8f7586866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x55d8f75937db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x56534b7bc9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#18 0x55d8f70409dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x56534b9cf580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#19 0x55d8f7253580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#20 0x56534b5bfc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x55d8f6e43c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x56534a7fc9ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#21 0x55d8f60809ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#22 0x56534a747d46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#22 0x55d8f5fcbd46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#23 0x56534a709593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#23 0x55d8f5f8d593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#24 0x56534a650366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x56534a653ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x55d8f5ed4366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x55d8f5ed7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x56534a64d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x56534a5220ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#26 0x55d8f5ed19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x55d8f5da60ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3455657] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3455657] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3455657] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/H2O-field-gopt-lsd.inp.out
#5 0x1509b6de5b5b in ???
#6 0x1509b6e51c05 in ???
#7 0x1509b6b5c31f in ???
#8 0x1509b6ea9477 in ???
#9 0x564bce1df4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#0 0x1472369c4960 in ???
#1 0x1472369c3ac5 in ???
#2 0x14723629651f in ???
#3 0x14723dc6d4ab in ???
#4 0x147236ca6519 in ???
#5 0x14723da1cb5b in ???
#6 0x14723da88c05 in ???
#7 0x14723d79331f in ???
#8 0x14723dae0477 in ???
#10 0x564bcc920df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x564bcc927a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#9 0x563c0a86f4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#12 0x564bcbb2cba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x564bcbb30bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x564bcbb30bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#10 0x563c08fb0df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x563c08fb7a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#15 0x564bcca23d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x564bcca25866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x564bcca327db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#12 0x563c081bcba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x563c081c0bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x563c081c0bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#18 0x564bcc4df9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#15 0x563c090b3d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x563c090b5866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x563c090c27db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#19 0x564bcc6f2580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#18 0x563c08b6f9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x563c08d82580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#20 0x564bcc2e2c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x564bcb51f9ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#20 0x563c08972c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x564bcb46ad46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#21 0x563c07baf9ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#23 0x564bcb42c593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#22 0x563c07afad46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#24 0x564bcb373366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x564bcb376ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x564bcb3709d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x564bcb2450ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#23 0x563c07abc593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#24 0x563c07a03366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x563c07a06ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x563c07a009d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x563c078d50ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3455932] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3455932] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3455932] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/H2O-field.inp.out
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x559f04346aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x559f043409d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x559f042150cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14c18e27cd90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14c18e27ce40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x559f0433ec95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x154ceb04c960 in ???
#1 0x154ceb04bac5 in ???
#2 0x154cea91e51f in ???
#3 0x154cf22f54ab in ???
#4 0x154ceb32e519 in ???
#5 0x154cf20a4b5b in ???
#6 0x154cf2110c05 in ???
#7 0x154cf1e1b31f in ???
#8 0x154cf2168477 in ???
#0 0x14c18e9c3960 in ???
#1 0x14c18e9c2ac5 in ???
#2 0x14c18e29551f in ???
#3 0x14c195c6c4ab in ???
#4 0x14c18eca5519 in ???
#5 0x14c195a1bb5b in ???
#6 0x14c195a87c05 in ???
#7 0x14c19579231f in ???
#8 0x14c195adf477 in ???
#9 0x559f2940b4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#9 0x559f071af4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x559f27b4cdf9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x559f27b53a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#10 0x559f058f0df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x559f058f7a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x559f26d58ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x559f26d5cbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x559f26d5cbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#12 0x559f04afcba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x559f04b00bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x559f04b00bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x559f27c4fd77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x559f27c51866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x559f27c5e7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#15 0x559f059f3d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x559f059f5866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x559f05a027db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x559f2770b9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#18 0x559f054af9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x559f2750ec9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#19 0x559f052b2c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x559f04343d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x559f04346ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x559f2659fd53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x559f265a2ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x559f043409d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x559f042150ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x559f2659c9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x559f264710ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3456156] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3456156] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3456156] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/H2O-field-lsd.inp.out
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x5555f42e8aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x5555f42e29d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x5555f41b70cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14b399f1ed90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14b399f1ee40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x5555f42e0c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x154ab41c1960 in ???
#1 0x154ab41c0ac5 in ???
#2 0x154ab3a9351f in ???
#3 0x154abb46a4ab in ???
#4 0x154ab44a3519 in ???
#5 0x154abb219b5b in ???
#6 0x154abb285c05 in ???
#7 0x154abaf9031f in ???
#8 0x154abb2dd477 in ???
#0 0x14b39a665960 in ???
#1 0x14b39a664ac5 in ???
#2 0x14b399f3751f in ???
#3 0x14b3a190e4ab in ???
#4 0x14b39a947519 in ???
#5 0x14b3a16bdb5b in ???
#6 0x14b3a1729c05 in ???
#7 0x14b3a143431f in ???
#8 0x14b3a1781477 in ???
#9 0x555e15ee94cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#9 0x5555f71514cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x555e1462adf9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x555e14631a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#10 0x5555f5892df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x5555f5899a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x555e13836ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x555e1383abc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x555e1383abc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#12 0x5555f4a9eba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x5555f4aa2bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x5555f4aa2bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x5555f5995d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x5555f5997866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x5555f59a47db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#15 0x555e1472dd77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x555e1472f866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x555e1473c7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x5555f54519dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#18 0x555e141e99dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x5555f5254c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#19 0x555e13fecc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x5555f42e5d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x5555f42e8ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#20 0x555e1307dd53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x555e13080ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5555f42e29d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x5555f41b70ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x555e1307a9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x555e12f4f0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3456347] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3456347] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3456347] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-field.inp.out
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x153eed915e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55c536327c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x1499a21e8960 in ???
#1 0x1499a21e7ac5 in ???
#2 0x1499a1aba51f in ???
#3 0x1499a94914ab in ???
#4 0x1499a24ca519 in ???
#5 0x1499a9240b5b in ???
#6 0x1499a92acc05 in ???
#7 0x1499a8fb731f in ???
#8 0x1499a9304477 in ???
#9 0x55f7da96e4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x55f7d90afdf9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x55f7d90b6a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x55f7d82bbba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x55f7d82bfbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x55f7d82bfbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x55f7d91b2d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x55f7d91b4866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x55f7d91c17db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x55f7d8c6e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x55f7d8a71c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x55f7d7b02d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x55f7d7b05ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55f7d7aff9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55f7d79d40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#0 0x153eee05c960 in ???
#1 0x153eee05bac5 in ???
#2 0x153eed92e51f in ???
#3 0x153ef53054ab in ???
#4 0x153eee33e519 in ???
#5 0x153ef50b4b5b in ???
#6 0x153ef5120c05 in ???
#7 0x153ef4e2b31f in ???
#8 0x153ef5178477 in ???
#9 0x55c5391984cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x55c5378d9df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x55c5378e0a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x55c536ae5ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x55c536ae9bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x55c536ae9bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x55c5379dcd77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x55c5379de866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x55c5379eb7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x55c5374989dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x55c53729bc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x55c53632cd53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x55c53632fab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55c5363299d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55c5361fe0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3456632] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3456632] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3456632] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-field-gopt.inp.out
#5 0x153ac1d28b5b in ???
#6 0x153ac1d94c05 in ???
#0 0x145a7c45e960 in ???
#7 0x153ac1a9f31f in ???
#8 0x153ac1dec477 in ???
#1 0x145a7c45dac5 in ???
#2 0x145a7bd3051f in ???
#3 0x145a837074ab in ???
#4 0x145a7c740519 in ???
#5 0x145a834b6b5b in ???
#6 0x145a83522c05 in ???
#7 0x145a8322d31f in ???
#8 0x145a8357a477 in ???
#9 0x5604370404cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#9 0x5584b12574cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x560435781df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x560435788a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#10 0x5584af998df9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x5584af99fa5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x56043498dba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x560434991bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x560434991bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#12 0x5584aeba4ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x5584aeba8bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x5584aeba8bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x560435884d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x560435886866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x5604358937db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#15 0x5584afa9bd77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x5584afa9d866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x5584afaaa7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x5604353409dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#18 0x5584af5579dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x560435553580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#19 0x5584af76a580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#20 0x560435143c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x5584af35ac9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x5604343809ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#21 0x5584ae5979ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#22 0x5604342cbd46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#22 0x5584ae4e2d46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#23 0x56043428d593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#23 0x5584ae4a4593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#24 0x5604341d4366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#24 0x5584ae3eb366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x5584ae3eeab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#25 0x5604341d7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x5584ae3e89d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x5584ae2bd0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#26 0x5604341d19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x5604340a60ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3456892] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3456892] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3456892] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-field-debug.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14bea5eb6960 in ???
#1 0x14bea5eb5ac5 in ???
#2 0x14bea578851f in ???
#3 0x14bead15f4ab in ???
#4 0x14bea6198519 in ???
#5 0x14beacf0eb5b in ???
#6 0x14beacf7ac05 in ???
#7 0x14beacc8531f in ???
#8 0x14beacfd2477 in ???
#9 0x562d7c57a4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#0 0x151210a98960 in ???
#1 0x151210a97ac5 in ???
#2 0x15121036a51f in ???
#3 0x151217d414ab in ???
#4 0x151210d7a519 in ???
#5 0x151217af0b5b in ???
#6 0x151217b5cc05 in ???
#7 0x15121786731f in ???
#8 0x151217bb4477 in ???
#9 0x5574bc54e4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x562d7acbbdf9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x562d7acc2a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#12 0x562d79ec7ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x562d79ecbbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x562d79ecbbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#10 0x5574bac8fdf9 in qs_efield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:386
#11 0x5574bac96a5c in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:128
#15 0x562d7adbed77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x562d7adc0866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x562d7adcd7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#12 0x5574b9e9bba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x5574b9e9fbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x5574b9e9fbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#18 0x562d7a87a9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#15 0x5574bad92d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x5574bad94866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x5574bada17db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#19 0x562d7aa8d580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#18 0x5574ba84e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#20 0x562d7a67dc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#19 0x5574baa61580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#21 0x562d79caf3b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#20 0x5574ba651c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x562d7970ec5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#23 0x562d79711ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x562d7970b9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x562d795e00ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#21 0x5574b9c833b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#22 0x5574b96e2c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#23 0x5574b96e5ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x5574b96df9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x5574b95b40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3457142] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3457142] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3457142] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-dfilter-debug.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x146549c1d960 in ???
#1 0x146549c1cac5 in ???
#2 0x1465494ef51f in ???
#3 0x146550ec64ab in ???
#4 0x146549eff519 in ???
#5 0x146550c75b5b in ???
#6 0x146550ce1c05 in ???
#7 0x1465509ec31f in ???
#8 0x146550d39477 in ???
#9 0x558ba5b6d4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#0 0x14a792ae9960 in ???
#1 0x14a792ae8ac5 in ???
#2 0x14a7923bb51f in ???
#3 0x14a799d924ab in ???
#4 0x14a792dcb519 in ???
#5 0x14a799b41b5b in ???
#6 0x14a799badc05 in ???
#7 0x14a7998b831f in ???
#8 0x14a799c05477 in ???
#9 0x55f512cef4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x558ba42a3507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x558ba42b5a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#10 0x55f511425507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x55f511437a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#12 0x558ba34baba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x558ba34bebc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x558ba34bebc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#12 0x55f51063cba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x55f510640bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x55f510640bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x558ba43b1d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x558ba43b3866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x558ba43c07db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#15 0x55f511533d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x55f511535866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x55f5115427db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x558ba3e6d9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#18 0x55f510fef9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x558ba4080580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#19 0x55f511202580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#20 0x558ba3c70c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x55f510df2c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x558ba32a23b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#21 0x55f5104243b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#22 0x558ba2d01c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#23 0x558ba2d04ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x558ba2cfe9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x558ba2bd30ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#22 0x55f50fe83c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#23 0x55f50fe86ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x55f50fe809d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x55f50fd550ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3457432] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3457432] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3457432] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-dfield-gopt.inp.out
#5 0x153dc8f67b5b in ???
#6 0x153dc8fd3c05 in ???
#7 0x153dc8cde31f in ???
#8 0x153dc902b477 in ???
#9 0x5622a318e4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x5622a18c4507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x5622a18d6a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#12 0x5622a0adbba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x5622a0adfbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x5622a0adfbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x5622a19d2d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x5622a19d4866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x5622a19e17db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x5622a148e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#0 0x14c6c792f960 in ???
#1 0x14c6c792eac5 in ???
#2 0x14c6c720151f in ???
#3 0x14c6cebd84ab in ???
#4 0x14c6c7c11519 in ???
#5 0x14c6ce987b5b in ???
#6 0x14c6ce9f3c05 in ???
#7 0x14c6ce6fe31f in ???
#8 0x14c6cea4b477 in ???
#19 0x5622a16a1580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#9 0x560e7d3084cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#20 0x5622a1291c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#10 0x560e7ba3e507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x560e7ba50a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#21 0x5622a04ce9ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#12 0x560e7ac55ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x560e7ac59bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x560e7ac59bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#22 0x5622a0419d46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#15 0x560e7bb4cd77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x560e7bb4e866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x560e7bb5b7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x5622a03db593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#18 0x560e7b6089dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x5622a0322366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x5622a0325ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#19 0x560e7b81b580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#26 0x5622a031f9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x5622a01f40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#20 0x560e7b40bc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x560e7a6489ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#22 0x560e7a593d46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#23 0x560e7a555593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#24 0x560e7a49c366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#25 0x560e7a49fab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x560e7a4999d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x560e7a36e0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3457644] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3457644] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3457644] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-dfield.inp.out
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55a16c283aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55a16c27d9d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55a16c1520cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14672454bd90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14672454be40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55a16c27bc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x15065ae19960 in ???
#1 0x15065ae18ac5 in ???
#2 0x15065a6eb51f in ???
#3 0x1506620c24ab in ???
#4 0x15065b0fb519 in ???
#5 0x150661e71b5b in ???
#6 0x150661eddc05 in ???
#7 0x150661be831f in ???
#8 0x150661f35477 in ???
#9 0x55b50f67a4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x55b50ddb0507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x55b50ddc2a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#0 0x146724c92960 in ???
#1 0x146724c91ac5 in ???
#2 0x14672456451f in ???
#3 0x14672bf3b4ab in ???
#4 0x146724f74519 in ???
#5 0x14672bceab5b in ???
#6 0x14672bd56c05 in ???
#7 0x14672ba6131f in ???
#8 0x14672bdae477 in ???
#12 0x55b50cfc7ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#9 0x55a16f0ec4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#13 0x55b50cfcbbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x55b50cfcbbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x55b50debed77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x55b50dec0866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x55b50decd7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#10 0x55a16d822507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x55a16d834a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#18 0x55b50d97a9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#12 0x55a16ca39ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x55a16ca3dbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x55a16ca3dbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#19 0x55b50d77dc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#15 0x55a16d930d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x55a16d932866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x55a16d93f7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x55a16d3ec9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#20 0x55b50c80ed53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x55b50c811ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55b50c80b9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55b50c6e00ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#19 0x55a16d1efc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x55a16c280d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#21 0x55a16c283ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x55a16c27d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#23 0x55a16c1520ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3457908] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3457908] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3457908] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-dfield-debug.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x1484be495960 in ???
#1 0x1484be494ac5 in ???
#2 0x1484bdd6751f in ???
#3 0x1484c573e4ab in ???
#4 0x1484be777519 in ???
#5 0x1484c54edb5b in ???
#6 0x1484c5559c05 in ???
#7 0x1484c526431f in ???
#8 0x1484c55b1477 in ???
#0 0x148109005960 in ???
#1 0x148109004ac5 in ???
#2 0x1481088d751f in ???
#3 0x1481102ae4ab in ???
#4 0x1481092e7519 in ???
#5 0x14811005db5b in ???
#6 0x1481100c9c05 in ???
#7 0x14810fdd431f in ???
#8 0x148110121477 in ???
#9 0x560f62cc44cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#9 0x5630ffd7e4cb in __cp_cfm_basic_linalg_MOD_cp_cfm_solve
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:771
#10 0x560f613fa507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x560f6140ca3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#10 0x5630fe4b4507 in qs_dispfield_derivatives
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:867
#11 0x5630fe4c6a3b in __qs_efield_berry_MOD_qs_efield_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_efield_berry.F:126
#12 0x560f60611ba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x560f60615bc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x560f60615bc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#12 0x5630fd6cbba0 in __qs_ks_methods_MOD_qs_ks_build_kohn_sham_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:879
#13 0x5630fd6cfbc1 in rebuild_ks_matrix
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1234
#14 0x5630fd6cfbc1 in __qs_ks_methods_MOD_qs_ks_update_qs_env
at $HOME/softwares/cp2k-2025.1/src/qs_ks_methods.F:1130
#15 0x560f61508d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x560f6150a866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x560f615177db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#15 0x5630fe5c2d77 in __qs_scf_MOD_init_scf_loop
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:820
#16 0x5630fe5c4866 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:464
#17 0x5630fe5d17db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x560f60fc49dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#18 0x5630fe07e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#19 0x560f611d7580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#19 0x5630fe291580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#20 0x560f60dc7c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#20 0x5630fde81c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#21 0x560f603f93b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#21 0x5630fd4b33b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#22 0x560f5fe58c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#23 0x560f5fe5bab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#22 0x5630fcf12c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#23 0x5630fcf15ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x560f5fe559d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x560f5fd2a0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#24 0x5630fcf0f9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#25 0x5630fcde40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3458122] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3458122] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3458122] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-loc-field.inp.out
23 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x560d992fdc95]
=================================
12 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x68831e) [0x55743420431e]
13 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1fa36fe) [0x557435b1f6fe]
14 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x192f984) [0x5574354ab984]
15 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x13dc9dd) [0x557434f589dd]
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x11dfc9c) [0x557434d5bc9c]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x270d54) [0x557433decd54]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x557433defaba]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x557433de99d3]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x557433cbe0cf]
21 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14815a680d90]
22 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14815a680e40]
23 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x557433de7c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14815adc7960 in ???
#1 0x14815adc6ac5 in ???
#2 0x14815a69951f in ???
#3 0x1481620704ab in ???
#4 0x14815b0a9519 in ???
#5 0x148161e1fb5b in ???
#6 0x148161e8bc05 in ???
#7 0x148161b9631f in ???
#8 0x148161ee3477 in ???
#9 0x557436c5eb12 in __cp_cfm_basic_linalg_MOD_cp_cfm_det
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:106
#0 0x153c7ba56960 in ???
#1 0x153c7ba55ac5 in ???
#2 0x153c7b32851f in ???
#3 0x153c82cff4ab in ???
#4 0x153c7bd38519 in ???
#5 0x153c82aaeb5b in ???
#6 0x153c82b1ac05 in ???
#7 0x153c8282531f in ???
#8 0x153c82b72477 in ???
#9 0x560d9c174b12 in __cp_cfm_basic_linalg_MOD_cp_cfm_det
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:106
#10 0x557434366b29 in __qs_moments_MOD_qs_moment_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_moments.F:1977
#10 0x560d9987cb29 in __qs_moments_MOD_qs_moment_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_moments.F:1977
#11 0x557434202b05 in __qs_scf_post_gpw_MOD_qs_scf_post_moments
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1258
#12 0x55743420431d in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:380
#13 0x557435b1f6fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#11 0x560d99718b05 in __qs_scf_post_gpw_MOD_qs_scf_post_moments
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1258
#12 0x560d9971a31d in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:380
#14 0x5574354ab983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#13 0x560d9b0356fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#15 0x557434f589dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#14 0x560d9a9c1983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#15 0x560d9a46e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#16 0x557434d5bc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#17 0x557433decd53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#18 0x557433defab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#19 0x557433de99d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#20 0x557433cbe0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#16 0x560d9a271c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#17 0x560d99302d53 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:327
#18 0x560d99305ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#19 0x560d992ff9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#20 0x560d991d40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3458325] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3458325] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3458325] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-loc-field-gopt.inp.out
26 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14fd66ab6e40]
27 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55e314295c95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14fd671fd960 in ???
#1 0x14fd671fcac5 in ???
#2 0x14fd66acf51f in ???
#3 0x14fd6e4a64ab in ???
#4 0x14fd674df519 in ???
#5 0x14fd6e255b5b in ???
#6 0x14fd6e2c1c05 in ???
#7 0x14fd6dfcc31f in ???
#8 0x14fd6e319477 in ???
#0 0x149496090960 in ???
#1 0x14949608fac5 in ???
#2 0x14949596251f in ???
#3 0x14949d3394ab in ???
#4 0x149496372519 in ???
#5 0x14949d0e8b5b in ???
#6 0x14949d154c05 in ???
#7 0x14949ce5f31f in ???
#8 0x14949d1ac477 in ???
#9 0x55e31710cb12 in __cp_cfm_basic_linalg_MOD_cp_cfm_det
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:106
#9 0x55a679b22b12 in __cp_cfm_basic_linalg_MOD_cp_cfm_det
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:106
#10 0x55e314814b29 in __qs_moments_MOD_qs_moment_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_moments.F:1977
#10 0x55a67722ab29 in __qs_moments_MOD_qs_moment_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_moments.F:1977
#11 0x55e3146b0b05 in __qs_scf_post_gpw_MOD_qs_scf_post_moments
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1258
#12 0x55e3146b231d in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:380
#11 0x55a6770c6b05 in __qs_scf_post_gpw_MOD_qs_scf_post_moments
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1258
#12 0x55a6770c831d in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:380
#13 0x55e315fcd6fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#13 0x55a6789e36fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#14 0x55e315959983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#14 0x55a67836f983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#15 0x55e3154069dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#15 0x55a677e1c9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#16 0x55e315619580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#16 0x55a67802f580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#17 0x55e315209c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#17 0x55a677c1fc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#18 0x55e3144469ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#18 0x55a676e5c9ca in cp_eval_at_
at $HOME/softwares/cp2k-2025.1/src/motion/gopt_f77_methods.F:144
#19 0x55e314391d46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#19 0x55a676da7d46 in __bfgs_optimizer_MOD_geoopt_bfgs
at $HOME/softwares/cp2k-2025.1/src/motion/bfgs_optimizer.F:288
#20 0x55e314353593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#20 0x55a676d69593 in __geo_opt_MOD_cp_geo_opt
at $HOME/softwares/cp2k-2025.1/src/motion/geo_opt.F:91
#21 0x55e31429a366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#22 0x55e31429dab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#23 0x55e3142979d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#24 0x55e31416c0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#21 0x55a676cb0366 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:337
#22 0x55a676cb3ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#23 0x55a676cad9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#24 0x55a676b820ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3458628] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3458628] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3458628] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-p-efield/HF-loc-field-debug.inp.out
16 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x15ef581) [0x55ac71541581]
17 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x11dfc9c) [0x55ac71131c9c]
18 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x8113b1) [0x55ac707633b1]
19 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x270c5c) [0x55ac701c2c5c]
20 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x273aba) [0x55ac701c5aba]
21 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26d9d3) [0x55ac701bf9d3]
22 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x1420cf) [0x55ac700940cf]
23 /usr/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14a4f5c92d90]
24 /usr/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14a4f5c92e40]
25 $HOME/softwares/cp2k-2025.1/exe/local/cp2k.psmp(+0x26bc95) [0x55ac701bdc95]
=================================
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14c802b78960 in ???
#1 0x14c802b77ac5 in ???
#2 0x14c80244a51f in ???
#3 0x14c809e214ab in ???
#4 0x14c802e5a519 in ???
#5 0x14c809bd0b5b in ???
#6 0x14c809c3cc05 in ???
#7 0x14c80994731f in ???
#8 0x14c809c94477 in ???
#0 0x14a4f63d9960 in ???
#1 0x14a4f63d8ac5 in ???
#2 0x14a4f5cab51f in ???
#3 0x14a4fd6824ab in ???
#4 0x14a4f66bb519 in ???
#5 0x14a4fd431b5b in ???
#6 0x14a4fd49dc05 in ???
#7 0x14a4fd1a831f in ???
#8 0x14a4fd4f5477 in ???
#9 0x55f44a016b12 in __cp_cfm_basic_linalg_MOD_cp_cfm_det
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:106
#9 0x55ac73034b12 in __cp_cfm_basic_linalg_MOD_cp_cfm_det
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_basic_linalg.F:106
#10 0x55f44771eb29 in __qs_moments_MOD_qs_moment_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_moments.F:1977
#10 0x55ac7073cb29 in __qs_moments_MOD_qs_moment_berry_phase
at $HOME/softwares/cp2k-2025.1/src/qs_moments.F:1977
#11 0x55f4475bab05 in __qs_scf_post_gpw_MOD_qs_scf_post_moments
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1258
#12 0x55f4475bc31d in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:380
#11 0x55ac705d8b05 in __qs_scf_post_gpw_MOD_qs_scf_post_moments
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:1258
#12 0x55ac705da31d in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_gpw.F:380
#13 0x55f448ed76fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#13 0x55ac71ef56fd in __qs_scf_post_scf_MOD_qs_scf_compute_properties
at $HOME/softwares/cp2k-2025.1/src/qs_scf_post_scf.F:78
#14 0x55f448863983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#14 0x55ac71881983 in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:299
#15 0x55f4483109dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#15 0x55ac7132e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#16 0x55f448523580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#16 0x55ac71541580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#17 0x55f448113c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#17 0x55ac71131c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#18 0x55f4477453b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#18 0x55ac707633b0 in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:291
#19 0x55f4471a4c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#20 0x55f4471a7ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#21 0x55f4471a19d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#22 0x55f4470760ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#19 0x55ac701c2c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#20 0x55ac701c5ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#21 0x55ac701bf9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#22 0x55ac700940ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3458938] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3458938] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3458938] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/xTB/regtest-5/ice2.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14bb77b13960 in ???
#1 0x14bb77b12ac5 in ???
#2 0x14bb773e551f in ???
#3 0x14bb7edbc4ab in ???
#4 0x14bb77df5519 in ???
#5 0x14bb7eb6bb5b in ???
#6 0x14bb7ebd0ec6 in ???
#7 0x14bb7e677dac in ???
#8 0x14bb7e677540 in ???
#9 0x14bb7e681f08 in ???
#10 0x14bb7e8e87b8 in ???
#11 0x14bb7e8e6f23 in ???
#12 0x14bb7e8e6529 in ???
#0 0x14f4ccbb2960 in ???
#1 0x14f4ccbb1ac5 in ???
#2 0x14f4cc48451f in ???
#3 0x14f4d3e5b4ab in ???
#4 0x14f4cce94519 in ???
#5 0x14f4d3c0ab5b in ???
#6 0x14f4d3c6fec6 in ???
#7 0x14f4d3716dac in ???
#8 0x14f4d3716540 in ???
#9 0x14f4d3720f08 in ???
#10 0x14f4d39877b8 in ???
#11 0x14f4d3985f23 in ???
#12 0x14f4d3985529 in ???
#13 0x559584c48b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x559584c4a59b in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x559584c4a59b in __cp_cfm_diag_MOD_cp_cfm_geeig
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:217
#13 0x55e8272b0b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55e8272b259b in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55e8272b259b in __cp_cfm_diag_MOD_cp_cfm_geeig
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:217
#16 0x55e8258a7baf in __qs_scf_diagonalization_MOD_do_general_diag_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_diagonalization.F:644
#16 0x55958323fbaf in __qs_scf_diagonalization_MOD_do_general_diag_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_diagonalization.F:644
#17 0x55e825e20a85 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:325
#17 0x5595837b8a85 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:325
#18 0x55e825aef938 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:500
#18 0x559583487938 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:500
#19 0x55e825afc7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#19 0x5595834947db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#20 0x55e8255a99dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#20 0x559582f419dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x559583154580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#21 0x55e8257bc580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#22 0x559582d44c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x55e8253acc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x55958237993f in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:203
#23 0x55e8249e193f in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:203
#24 0x55e82443dc5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#25 0x55e824440ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x559581dd5c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#25 0x559581dd8ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x55e82443a9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x55e82430f0ce in main
#26 0x559581dd29d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x559581ca70ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3457606] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3457606] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3457606] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/xTB/regtest-5/ef_stress1.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x14818eac5960 in ???
#1 0x14818eac4ac5 in ???
#2 0x14818e39751f in ???
#3 0x148195d6e4ab in ???
#4 0x14818eda7519 in ???
#5 0x148195b1db5b in ???
#6 0x148195b82ec6 in ???
#7 0x148195629dac in ???
#8 0x148195629540 in ???
#9 0x148195633f08 in ???
#10 0x14819589a7b8 in ???
#11 0x148195898f23 in ???
#12 0x148195898529 in ???
#0 0x154e4838f960 in ???
#1 0x154e4838eac5 in ???
#2 0x154e47c6151f in ???
#3 0x154e4f6384ab in ???
#4 0x154e48671519 in ???
#5 0x154e4f3e7b5b in ???
#6 0x154e4f44cec6 in ???
#7 0x154e4eef3dac in ???
#8 0x154e4eef3540 in ???
#9 0x154e4eefdf08 in ???
#10 0x154e4f1647b8 in ???
#11 0x154e4f162f23 in ???
#12 0x154e4f162529 in ???
#13 0x55d3a2fa0b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55d3a2fa259b in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55d3a2fa259b in __cp_cfm_diag_MOD_cp_cfm_geeig
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:217
#13 0x5627d42efb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5627d42f159b in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5627d42f159b in __cp_cfm_diag_MOD_cp_cfm_geeig
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:217
#16 0x55d3a1597baf in __qs_scf_diagonalization_MOD_do_general_diag_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_diagonalization.F:644
#16 0x5627d28e6baf in __qs_scf_diagonalization_MOD_do_general_diag_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_diagonalization.F:644
#17 0x55d3a1b10a85 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:325
#17 0x5627d2e5fa85 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:325
#18 0x55d3a17df938 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:500
#19 0x55d3a17ec7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x5627d2b2e938 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:500
#19 0x5627d2b3b7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#20 0x55d3a12999dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#20 0x5627d25e89dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x55d3a14ac580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#21 0x5627d27fb580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#22 0x55d3a109cc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x5627d23ebc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x55d3a06d193f in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:203
#23 0x5627d1a2093f in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:203
#24 0x55d3a012dc5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#25 0x55d3a0130ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#24 0x5627d147cc5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#25 0x5627d147fab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x55d3a012a9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x55d39ffff0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#26 0x5627d14799d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x5627d134e0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3458445] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3458445] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3458445] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/xTB/regtest-5/ef_stress3.inp.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x15075bd41960 in ???
#1 0x15075bd40ac5 in ???
#2 0x15075b61351f in ???
#3 0x150762fea4ab in ???
#4 0x15075c023519 in ???
#5 0x150762d99b5b in ???
#6 0x150762dfeec6 in ???
#7 0x1507628a5dac in ???
#8 0x1507628a5540 in ???
#9 0x1507628aff08 in ???
#10 0x150762b167b8 in ???
#11 0x150762b14f23 in ???
#12 0x150762b14529 in ???
#13 0x55ca10a65b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55ca10a6759b in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55ca10a6759b in __cp_cfm_diag_MOD_cp_cfm_geeig
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:217
#0 0x14adb42f1960 in ???
#1 0x14adb42f0ac5 in ???
#2 0x14adb3bc351f in ???
#3 0x14adbb59a4ab in ???
#4 0x14adb45d3519 in ???
#5 0x14adbb349b5b in ???
#6 0x14adbb3aeec6 in ???
#7 0x14adbae55dac in ???
#8 0x14adbae55540 in ???
#9 0x14adbae5ff08 in ???
#10 0x14adbb0c67b8 in ???
#11 0x14adbb0c4f23 in ???
#12 0x14adbb0c4529 in ???
#13 0x5618fd2f5b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x5618fd2f759b in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x5618fd2f759b in __cp_cfm_diag_MOD_cp_cfm_geeig
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:217
#16 0x55ca0f05cbaf in __qs_scf_diagonalization_MOD_do_general_diag_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_diagonalization.F:644
#16 0x5618fb8ecbaf in __qs_scf_diagonalization_MOD_do_general_diag_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_diagonalization.F:644
#17 0x55ca0f5d5a85 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:325
#17 0x5618fbe65a85 in __qs_scf_loop_utils_MOD_qs_scf_new_mos_kp
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:325
#18 0x55ca0f2a4938 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:500
#19 0x55ca0f2b17db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#18 0x5618fbb34938 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:500
#19 0x5618fbb417db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#20 0x55ca0ed5e9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#20 0x5618fb5ee9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#21 0x55ca0ef71580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#21 0x5618fb801580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#22 0x55ca0eb61c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#22 0x5618fb3f1c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#23 0x55ca0e19693f in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:203
#23 0x5618faa2693f in __cp2k_debug_MOD_cp2k_debug_energy_and_forces
at $HOME/softwares/cp2k-2025.1/src/cp2k_debug.F:203
#24 0x55ca0dbf2c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#25 0x55ca0dbf5ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x55ca0dbef9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x55ca0dac40ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#24 0x5618fa482c5b in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:380
#25 0x5618fa485ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x5618fa47f9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#27 0x5618fa3540ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3458842] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3458842] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3458842] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-ot/C2H4.inp.out
#13 0x55db72f9eb83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55db72fa0860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55db70a0bd04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x55db70ff870c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55db70ffbe9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55db71a31a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x55db71b0fbbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55db71b0fbbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x55db717ddc21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55db717ea7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x55db712979dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x55db714aa580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#0 0x148d45782960 in ???
#1 0x148d45781ac5 in ???
#2 0x148d4505451f in ???
#3 0x148d4ca2b4ab in ???
#4 0x148d45a64519 in ???
#5 0x148d4c7dab5b in ???
#6 0x148d4c83fec6 in ???
#7 0x148d4c2e6dac in ???
#8 0x148d4c2e6540 in ???
#9 0x148d4c2f0f08 in ???
#10 0x148d4c5577b8 in ???
#11 0x148d4c555f23 in ???
#12 0x148d4c555529 in ???
#13 0x559b4be41b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x559b4be43860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x559b498aed04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#25 0x55db7109ac9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#16 0x559b49e9b70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x559b49e9ee9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x559b4a8d4a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#26 0x55db702ce72b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#27 0x55db702cf7f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#19 0x559b4a9b2bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x559b4a9b2bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#28 0x55db70129e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#29 0x55db7012eab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#30 0x55db701289d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#31 0x55db6fffd0ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#21 0x559b4a680c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x559b4a68d7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x559b4a13a9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x559b4a34d580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#25 0x559b49f3dc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#26 0x559b4917172b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#27 0x559b491727f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#28 0x559b48fcce72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#29 0x559b48fd1ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#30 0x559b48fcb9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#31 0x559b48ea00ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3453642] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3453642] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3453642] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
$HOME/softwares/cp2k-2025.1/regtesting/local/psmp/TEST-2025-03-17_15-15-05/QS/regtest-ot/sic_ddapc_rt.inp.out
#0 0x14bc180a1960 in ???
#1 0x14bc180a0ac5 in ???
#2 0x14bc1797351f in ???
#3 0x14bc1f34a4ab in ???
#4 0x14bc18383519 in ???
#5 0x14bc1f0f9b5b in ???
#6 0x14bc1f15eec6 in ???
#7 0x14bc1ec05dac in ???
#8 0x14bc1ec05540 in ???
#9 0x14bc1ec0ff08 in ???
#10 0x14bc1ee767b8 in ???
#11 0x14bc1ee74f23 in ???
#12 0x14bc1ee74529 in ???
#13 0x55eb657a6b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x55eb657a8860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#13 0x562052eb3b83 in cp_cfm_heevd_base
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:156
#14 0x562052eb5860 in __cp_cfm_diag_MOD_cp_cfm_heevd
at $HOME/softwares/cp2k-2025.1/src/fm/cp_cfm_diag.F:73
#15 0x55eb63213d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#15 0x562050920d04 in __cp_dbcsr_diag_MOD_cp_dbcsr_heevd
at $HOME/softwares/cp2k-2025.1/src/cp_dbcsr_diag.F:209
#16 0x55eb6380070c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x55eb63803e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#16 0x562050f0d70c in qs_ot_generate_rotation
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:844
#17 0x562050f10e9c in __qs_ot_MOD_qs_ot_get_p
at $HOME/softwares/cp2k-2025.1/src/qs_ot.F:786
#18 0x55eb64239a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#18 0x562051946a43 in __qs_ot_scf_MOD_ot_scf_mini
at $HOME/softwares/cp2k-2025.1/src/qs_ot_scf.F:293
#19 0x55eb64317bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x55eb64317bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#19 0x562051a24bbb in qs_scf_loop_do_ot
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:436
#20 0x562051a24bbb in __qs_scf_loop_utils_MOD_qs_scf_new_mos
at $HOME/softwares/cp2k-2025.1/src/qs_scf_loop_utils.F:265
#21 0x55eb63fe5c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x55eb63ff27db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#21 0x5620516f2c21 in __qs_scf_MOD_scf_env_do_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:503
#22 0x5620516ff7db in __qs_scf_MOD_scf
at $HOME/softwares/cp2k-2025.1/src/qs_scf.F:244
#23 0x55eb63a9f9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#23 0x5620511ac9dc in __qs_energy_MOD_qs_energies
at $HOME/softwares/cp2k-2025.1/src/qs_energy.F:126
#24 0x55eb63cb2580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#24 0x5620513bf580 in qs_forces
at $HOME/softwares/cp2k-2025.1/src/qs_force.F:200
#25 0x55eb638a2c9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#25 0x562050fafc9b in __force_env_methods_MOD_force_env_calc_energy_force
at $HOME/softwares/cp2k-2025.1/src/force_env_methods.F:260
#26 0x5620501e372b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#27 0x5620501e47f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#26 0x55eb62ad672b in qs_mol_dyn_low
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:371
#27 0x55eb62ad77f8 in __md_run_MOD_qs_mol_dyn
at $HOME/softwares/cp2k-2025.1/src/motion/md_run.F:149
#28 0x55eb62931e72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#29 0x55eb62936ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#28 0x56205003ee72 in cp2k_run
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:367
#29 0x562050043ab9 in __cp2k_runs_MOD_run_input
at $HOME/softwares/cp2k-2025.1/src/start/cp2k_runs.F:935
#30 0x55eb629309d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#31 0x55eb628050ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
#30 0x56205003d9d2 in cp2k
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:379
#31 0x56204ff120ce in main
at $HOME/softwares/cp2k-2025.1/src/start/cp2k.F:44
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node hanhai22-02 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
[hanhai22-02:3457936] 1 more process has sent help message help-mpi-common-cuda.txt / dlopen failed
[hanhai22-02:3457936] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[hanhai22-02:3457936] 1 more process has sent help message help-mpi-btl-openib.txt / error in device init
Runtime failure with code 139.
------------------------------- Timings --------------------------------
Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=20.24, yerr=0.0
PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=8.62, yerr=0.0
PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=7.79, yerr=0.0
PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.64, yerr=0.0
PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=5.25, yerr=0.0
PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.85, yerr=0.0
------------------------------- Summary --------------------------------
Number of FAILED tests 51
Number of WRONG tests 0
Number of CORRECT tests 592
Total number of tests 643
Summary: correct: 592 / 643; failed: 51; 3min
Status: FAILED
*************************** Testing ended ******************************
make[3]: *** [/home/hfnl/guozhen/softwares/cp2k-2025.1/Makefile:256: test] Error 1
make[2]: *** [/home/hfnl/guozhen/softwares/cp2k-2025.1/Makefile:151: test] Error 2
make[1]: *** [/home/hfnl/guozhen/softwares/cp2k-2025.1/Makefile:128: psmp] Error 2
make: *** [Makefile:123: test] Error 2
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