Dear all,<div><br /></div><div>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</div><div><br /></div><div>It broke at the beginning of the simulation. I got the error below:</div><div> REPLICA| layout of the replica grid, number of groups 1<br /> REPLICA| layout of the replica grid, size of each group 1<br /> REPLICA| MPI process to grid (group,rank) correspondence:<br /> ( 0 : 0, 0)<br /><br /> VIB| Vibrational Analysis Info<br /><br />Program received signal SIGABRT: Process abort signal.<br /><br />Backtrace for this error:<br />#0 0x6a2b34f in ???<br /> at /home/abuild/rpmbuild/BUILD/glibc-2.31/nptl/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0<br />#1 0x6a2b1cb in raise<br /> at ../sysdeps/unix/sysv/linux/raise.c:51<br />#2 0x6c47d74 in abort<br /> at /home/abuild/rpmbuild/BUILD/glibc-2.31/stdlib/abort.c:79<br />#3 0x3525938 in __message_passing_MOD_mp_abort<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/mpiwrap/message_passing.F:1272<br />#4 0x35283c7 in __base_hooks_MOD_cp_abort<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/base/base_hooks.F:76<br />#5 0x1bcdab7 in __qs_scf_MOD_scf_env_do_scf<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/qs_scf.F:607<br />#6 0x1bd9a6f in __qs_scf_MOD_scf<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/qs_scf.F:246<br />#7 0x13d68f3 in __qs_energy_MOD_qs_energies<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/qs_energy.F:117<br />#8 0x19b8cfb in qs_forces<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/qs_force.F:200<br />#9 0xf2d014 in __force_env_methods_MOD_force_env_calc_energy_force<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/force_env_methods.F:259<br />#10 0xa28560 in __f77_interface_MOD_calc_energy_force<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/f77_interface.F:1355<br />#11 0xa2975e in __f77_interface_MOD_calc_force<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/f77_interface.F:1438<br />#12 0xcafec2 in rep_env_calc_e_f_int<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/replica_methods.F:473<br />#13 0xcafec2 in rep_env_calc_e_f_low<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/replica_methods.F:407<br />#14 0xcafec2 in __replica_methods_MOD_rep_env_calc_e_f<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/replica_methods.F:365<br />#15 0x62efa1 in __vibrational_analysis_MOD_vb_anal<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/motion/vibrational_analysis.F:266<br />#16 0x42a120 in cp2k_run<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k_runs.F:410<br />#17 0x42d3b9 in __cp2k_runs_MOD_run_input<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k_runs.F:968<br />#18 0x418ba6 in cp2k<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k.F:379<br />#19 0x41312c in main<br /> at /home/krack/github/cp2k/cp2k-2024.2/src/start/cp2k.F:44<br />Aborted (core dumped)<br /></div><div><br /></div><div>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.</div><div><br /></div><div>Thanks and regards,</div><div>Cheng</div>
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