[CP2K-user] [CP2K:20600] Program received signal SIGABRT: Process abort signal

[Cheng]

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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