<div dir="ltr">Dear all,<div>I'm trying to run a calculation to obtain the HOMO-LUMO gap in a ZrO2 system, but the job stopped running with the messages reported below. Do you know what they mean? I attached also my input.</div><div> </div><div>Many thanks,</div><div>Cristiana</div><div> </div><div>"Exited with exit code 1.</div> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo} p.p2 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; min-height: 13.0px} span.s1 {font-variant-ligatures: no-common-ligatures} </style> Resource usage summary: CPU time : 32.31 sec. Max Memory : 2127 MB Average Memory : 2026.00 MB Total Requested Memory : 16384.00 MB Delta Memory : 14257.00 MB (Delta: the difference between Total Requested Memory and Max Memory.) Max Processes : 19 Max Threads : 52 The output (if any) follows: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. 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: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. --------------------------------------------------------------------------mpirun has exited due to process rank 4 with PID 30274 onnode e3221 exiting improperly. There are two reasons this could occur: 1. this process did not call "init" before exiting, but others inthe job did. This can cause a job to hang indefinitely while it waitsfor all processes to call "init". By rule, if one process calls "init",then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize".By rule, all processes that call "init" MUST call "finalize" prior toexiting or it will be considered an "abnormal termination" This may have caused other processes in the application to beterminated by signals sent by mpirun (as reported here). <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo} p.p2 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; min-height: 13.0px} span.s1 {font-variant-ligatures: no-common-ligatures} </style> --------------------------------------------------------------------------" I also obtained a series of files called "zirconia_localLog_p*.out", whose content is as follows: " *** Local logger file of MPI task 5 in communicator 0 *** <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo} p.p2 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; min-height: 13.0px} p.p3 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #ffffff} span.s1 {font-variant-ligatures: no-common-ligatures} span.s2 {font-variant-ligatures: no-common-ligatures; background-color: #000000} </style> *** PID = 30275 *** Hostname = e3221 ===== Routine Calling Stack ===== 8 integrate_four_center 7 hfx_ks_matrix 6 qs_ks_build_kohn_sham_matrix 5 qs_ks_update_qs_env 4 init_scf_loop 3 scf_env_do_scf 2 qs_energies_scf 1 CP2K zirconia_localLog_p5.out (END) " <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> </div>