[CP2K-user] [CP2K:20601] Program received signal SIGABRT: Process abort signal

[Jürg Hutter]

Hi

when running replica simulations there are individual output files for each replica. Check if you
have additional new files. I assume that in one of those files you will find information that
the SCF for your system didn't converge. If that is the case, make changes accordingly and rerun.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Cheng <pengc10 at gmail.com>
Sent: Thursday, August 22, 2024 4:08 PM
To: cp2k
Subject: [CP2K:20600] Program received signal SIGABRT: Process abort signal

Dear all,

I tried to do vibrational analysis and get the Raman spectra for CrNbSe5. My inp file is attached. I plan to do a simple test first so I did not do supercell expansion and structure optimization. I use the unit cell structure. My cp2k version is cp2k-2024.2.smmp.  Set export OMP_NUM_THREADS=12

It broke at the beginning of the simulation. I got the error below:
 REPLICA| layout of the replica grid, number of groups                         1
 REPLICA| layout of the replica grid, size of each group                       1
 REPLICA| MPI process to grid (group,rank) correspondence:
  (   0 :    0,   0)

 VIB| Vibrational Analysis Info

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x6a2b34f in ???
        at /home/abuild/rpmbuild/BUILD/glibc-2.31/nptl/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
#1  0x6a2b1cb in raise
        at ../sysdeps/unix/sysv/linux/raise.c:51
#2  0x6c47d74 in abort
        at /home/abuild/rpmbuild/BUILD/glibc-2.31/stdlib/abort.c:79
#3  0x3525938 in __message_passing_MOD_mp_abort
        at /home/krack/github/cp2k/cp2k-2024.2/src/mpiwrap/message_passing.F:1272
#4  0x35283c7 in __base_hooks_MOD_cp_abort
        at /home/krack/github/cp2k/cp2k-2024.2/src/base/base_hooks.F:76
#5  0x1bcdab7 in __qs_scf_MOD_scf_env_do_scf
        at /home/krack/github/cp2k/cp2k-2024.2/src/qs_scf.F:607
#6  0x1bd9a6f in __qs_scf_MOD_scf
        at /home/krack/github/cp2k/cp2k-2024.2/src/qs_scf.F:246
#7  0x13d68f3 in __qs_energy_MOD_qs_energies
        at /home/krack/github/cp2k/cp2k-2024.2/src/qs_energy.F:117
#8  0x19b8cfb in qs_forces
        at /home/krack/github/cp2k/cp2k-2024.2/src/qs_force.F:200
#9  0xf2d014 in __force_env_methods_MOD_force_env_calc_energy_force
        at /home/krack/github/cp2k/cp2k-2024.2/src/force_env_methods.F:259
#10  0xa28560 in __f77_interface_MOD_calc_energy_force
        at /home/krack/github/cp2k/cp2k-2024.2/src/f77_interface.F:1355
#11  0xa2975e in __f77_interface_MOD_calc_force
        at /home/krack/github/cp2k/cp2k-2024.2/src/f77_interface.F:1438
#12  0xcafec2 in rep_env_calc_e_f_int
        at /home/krack/github/cp2k/cp2k-2024.2/src/replica_methods.F:473
#13  0xcafec2 in rep_env_calc_e_f_low
        at /home/krack/github/cp2k/cp2k-2024.2/src/replica_methods.F:407
#14  0xcafec2 in __replica_methods_MOD_rep_env_calc_e_f
        at /home/krack/github/cp2k/cp2k-2024.2/src/replica_methods.F:365
#15  0x62efa1 in __vibrational_analysis_MOD_vb_anal
        at /home/krack/github/cp2k/cp2k-2024.2/src/motion/vibrational_analysis.F:266
#16  0x42a120 in cp2k_run
        at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k_runs.F:410
#17  0x42d3b9 in __cp2k_runs_MOD_run_input
        at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k_runs.F:968
#18  0x418ba6 in cp2k
        at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k.F:379
#19  0x41312c in main
        at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k.F:44
Aborted (core dumped)

I have calculated urea Raman spectra with cp2k before, and it works fine, so I guess the problem should be my input file setting for CrNbSe5.

Thanks and regards,
Cheng

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