<div dir="ltr"><div>Sorry! The error message was lost. Here it is: </div><div><br></div><div><b>TACC: Starting up job 5423502 </b></div><div><b>TACC: Starting parallel tasks... </b></div><div><b>[c121-002:267668:0:267668] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267670:0:267670] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267677:0:267677] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267679:0:267679] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267681:0:267681] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267673:0:267673] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267672:0:267672] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>[c121-002:267669:0:267669] Caught signal 11 (Segmentation fault: address not mapped to object at address 0x4)</b></div><div><b>==== backtrace (tid: 267668) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267670) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267677) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267681) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267669) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267673) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267672) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>==== backtrace (tid: 267679) ====</b></div><div><b> 0 0x00000000004c7c73 w90_wannierise_mp_wann_write_xyz_() ???:0</b></div><div><b> 1 0x00000000004af265 w90_wannierise_mp_wann_main_() ???:0</b></div><div><b> 2 0x000000000040509e MAIN__() ???:0</b></div><div><b> 3 0x0000000000404a12 main() ???:0</b></div><div><b> 4 0x0000000000022555 __libc_start_main() ???:0</b></div><div><b> 5 0x0000000000404929 _start() ???:0</b></div><div><b>=================================</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002AB2D3AFF630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002AB2D5B5A555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002B45C5251630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002B45C72AC555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002AD8C43D6630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002AD8C6431555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002B5E3EA5E630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002B5E40AB9555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002B9771B42630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002B9773B9D555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002B67D277E630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002B67D47D9555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002AF7E5406630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002AF7E7461555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b>forrtl: severe (174): SIGSEGV, segmentation fault occurred</b></div><div><b>Image PC Routine Line Source </b></div><div><b>wannier90.x 000000000055C5BA Unknown Unknown Unknown</b></div><div><b>libpthread-2.17.s 00002B81C2B60630 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004C7C73 Unknown Unknown Unknown</b></div><div><b>wannier90.x 00000000004AF265 Unknown Unknown Unknown</b></div><div><b>wannier90.x 000000000040509E Unknown Unknown Unknown</b></div><div><b>wannier90.x 0000000000404A12 Unknown Unknown Unknown</b></div><div><b><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a><span class="gmail-Apple-converted-space"> </span> 00002B81C4BBB555 __libc_start_main Unknown Unknown</b></div><div><b>wannier90.x 0000000000404929 Unknown Unknown Unknown</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 0 PID 267667 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 4 PID 267671 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 7 PID 267674 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 8 PID 267675 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 9 PID 267676 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 11 PID 267678 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 13 PID 267680 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b><br></b></div><div><b>===================================================================================</b></div><div><b>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</b></div><div><b>= RANK 15 PID 267682 RUNNING AT c121-002</b></div><div><b>= KILLED BY SIGNAL: 9 (Killed)</b></div><div><b>===================================================================================</b></div><div><b>TACC: MPI job exited with code: 255 </b></div><div><b>TACC: Shutdown complete. Exiting.</b></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 25, 2023 at 6:18 PM Payden Brown <<a href="mailto:plbrown5@asu.edu">plbrown5@asu.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hello all, </div><div><br></div>I am trying to run wannier90.x in parallel on PbWO4. At first, I was running into a segmentation fault failure at iteration ~300 out of 5000 iterations. Thinking it could be a stack or memory issue, I changed the soft ulimit to unlimited and I am using the "optimisation=0" setting for memory optimization.<div>When looking at pbwo4.wout, now the "wannierise" calculation runs all 5000 iterations and it gets to the final WF state, then either stops while<span> </span><a href="http://pbwo4_centres.xyz" target="_blank">pbwo4_centres.xyz</a><span> </span>is being written or finishes writing and then stops without outputting pbwo4_u.mat. When I check the job output it still says there are segmentation faults. I am new to using wannier90 so I don't know if there is an obvious or common fix to this issue. I don't know if the issue is with my input or how I compiled. Description of system and input files below: </div><div><br></div><div>System: TACC Frontera compiled with intel19 and the make.inc.ifort file. I'm using the MKL library and modified the mkl libpath in make.inc.ifort to point to the right location. No issues when compiling and "wannier90.x -pp" runs without any issues too. </div><div><br></div><div>contents of pbwo4.win (1000 kpoints are truncated):</div>begin projections<br>random<br>end projections<br>guiding_centres=true<br><br>num_bands = 16<br>num_wann = 16<br><br>iprint = 2<br>dis_num_iter = 500<br>dis_win_max = 9.0<br>dis_froz_max = 9.0<br>dis_conv_tol = 1.0d-9<br>dis_conv_window = 20<br><br>num_iter = 5000<br>conv_tol = 1.0d-9<br>conv_window = 20<br>mp_grid = 10 10 10<br><br>begin unit_cell_cart<br>Ang<br>0.0000000000000000 5.6128862829189758 0.0000000000000000<br>4.9874188999999998 0.0000000000000000 0.0000000000000000<br>0.0000000000000000 -4.2185204449493545 -12.9777995413697234<br>end unit_cell_cart<br><br>write_u_matrices = .true.<br>write_xyz = .true.<br><br>#restart = plot<br>BANDS_PLOT = TRUE<br>BANDS_PLOT_FORMAT = gnuplot<br>BANDS_NUM_POINTS = 100<br><br>BEGIN KPOINT_PATH<br>G 0.000 0.000 0.000 Z 0.000 0.500 0.000<br>Z 0.000 0.500 0.000 D 0.000 0.500 0.500<br>D 0.000 0.500 0.500 B 0.000 0.000 0.500<br>B 0.000 0.000 0.500 G 0.000 0.000 0.000<br>G 0.000 0.000 0.000 A -0.500 0.000 0.500<br>A -0.500 0.000 0.500 E -0.500 0.500 0.500<br>E -0.500 0.500 0.500 Z 0.000 0.500 0.000<br>Z 0.000 0.500 0.000 C -0.500 0.500 0.000<br>C -0.500 0.500 0.000 Y -0.500 0.000 0.000<br>Y -0.500 0.000 0.000 G 0.000 0.000 0.000<br>END KPOINT_PATH<br><br>begin atoms_frac<br>Pb 0.1679799000000000 0.3033784899999999 0.6510552800000000<br>Pb 0.8320201000000000 0.8033784900000001 0.8489447200000000<br>Pb 0.8320201000000000 0.6966215100000001 0.3489447200000000<br>Pb 0.1679799000000000 0.1966215100000001 0.1510552800000000<br>W 0.6119139800000002 0.7507408600000001 0.5773005600000001<br>W 0.3880860199999998 0.2507408600000001 0.9226994399999999<br>W 0.3880860199999998 0.2492591399999999 0.4226994399999999<br>W 0.6119139800000002 0.7492591399999999 0.0773005600000001<br>O 0.7282079600000000 0.4559118599999999 0.5179289499999999<br>O 0.2717920400000000 0.9559118600000001 0.9820710500000001<br>O 0.2717920400000000 0.5440881400000001 0.4820710500000001<br>O 0.7282079600000000 0.0440881400000001 0.0179289499999999<br>O 0.3917558500000000 0.0565561700000001 0.5614836900000000<br>O 0.6082441500000000 0.5565561700000001 0.9385163100000000<br>O 0.6082441500000000 0.9434438299999999 0.4385163100000000<br>O 0.3917558500000000 0.4434438299999999 0.0614836900000000<br>O 0.9097576700000001 0.8854765500000000 0.6490210500000000<br>O 0.0902423299999999 0.3854765500000000 0.8509789500000000<br>O 0.0902423299999999 0.1145234500000000 0.3509789500000000<br>O 0.9097576700000001 0.6145234500000000 0.1490210500000000<br>O 0.5403943700000000 0.6068396200000001 0.6868019599999999<br>O 0.4596056300000000 0.1068396200000001 0.8131980400000001<br>O 0.4596056300000000 0.3931603799999999 0.3131980400000001<br>O 0.5403943700000000 0.8931603799999999 0.1868019599999999<br>end atoms_frac<br><br>begin kpoints<br> 0.00000000 0.00000000 0.00000000<span> </span><br> 0.00000000 0.00000000 0.10000000<span> </span><br> 0.00000000 0.00000000 0.20000000<span> </span><br><div> 0.00000000 0.00000000 0.30000000 </div><div> .</div><div> .</div><div> . </div><div><div>Error messages:</div><div><br><img src="https://mail.google.com/mail/u/0?ui=2&ik=8218e2aee7&attid=0.1&permmsgid=msg-a:r-3840621053834530101&th=187bae833dee75b0&view=fimg&fur=ip&sz=s0-l75-ft&attbid=ANGjdJ_hcUCOlFl9OosskOyV-qDtBm6oJ1LJl2_ws3WTgJa2iRUxKIkKDuD4lynVYJP_v7VcLBibM6jjyEGRxr7uNoWt5kthMXjcYjtKuTXq808At24qQzPJNG3mQkA&disp=emb&realattid=ii_lgwxxe281" alt="Screen Shot 2023-04-25 at 1.42.05 PM.png" width="542" height="349" style="outline: 0px;"><br></div><div><img src="https://mail.google.com/mail/u/0?ui=2&ik=8218e2aee7&attid=0.2&permmsgid=msg-a:r-3840621053834530101&th=187bae833dee75b0&view=fimg&fur=ip&sz=s0-l75-ft&attbid=ANGjdJ9uppjldTazNcWsgd_dmllpQPlLIho8E0vFj_zm18fB8EUbCg3MbDcsQwwXEzc1G_x7CEP0RIzoCf1LllFuf6zU_ij1z7CN8y4U2tPn1MISc93NeXiwW6h5xFA&disp=emb&realattid=ii_lgwxxs452" alt="Screen Shot 2023-04-25 at 1.42.26 PM.png" width="542" height="318" style="outline: 0px;"><br></div><div><br></div><div>Your help and suggestions are very much appreciated, </div><font color="#888888"><div>Payden</div></font></div></div>
</blockquote></div>