<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1529451087170_4734">Dear developers and users</div><div id="yui_3_16_0_ym19_1_1529451087170_4756"><br></div><div id="yui_3_16_0_ym19_1_1529451087170_4748" dir="ltr">We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_4878"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_4914">I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_4932"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5000">However for adding hubbard-U , job crashes. I have created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5359"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5368">But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5397"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5412">I copied the dayfile and the uporb.def in my parallel mode calculation. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5381"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5378"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5379"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5129"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5130">case.dayfile is ;<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5189"><br id="yui_3_16_0_ym19_1_1529451087170_5172">Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000<br id="yui_3_16_0_ym19_1_1529451087170_5173">on gra144 with PID 28448<br id="yui_3_16_0_ym19_1_1529451087170_5174">using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin<br id="yui_3_16_0_ym19_1_1529451087170_5177"> start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)<br id="yui_3_16_0_ym19_1_1529451087170_5179"> cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go)<br id="yui_3_16_0_ym19_1_1529451087170_5181">> lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT 2018<br id="yui_3_16_0_ym19_1_1529451087170_5182">-------- .machine0 : processors<br id="yui_3_16_0_ym19_1_1529451087170_5183">running lapw0 in single mode<br id="yui_3_16_0_ym19_1_1529451087170_5184">8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w<br id="yui_3_16_0_ym19_1_1529451087170_5185">> orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io 23pf+0w<br id="yui_3_16_0_ym19_1_1529451087170_5186">error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed<br id="yui_3_16_0_ym19_1_1529451087170_5187"><br id="yui_3_16_0_ym19_1_1529451087170_5188">> stop error</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5224"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5257"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5256">UPORB.DEF:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5286"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5323"> 5,'UB-8.5-5000.inorb', 'old', 'formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5311"> 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5312"> 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5313">10,'UB-8.5-5000.dmatup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5314">20,'UB-8.5-5000.struct', 'old', 'formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5315">31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5316">32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5317">12,'UB-8.5-5000.vorbup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5318">13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5319">14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5320">18,'UB-8.5-5000.vspup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5321">21,'UB-8.5-5000.scforbup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_5322">50,'UB-8.5-5000.eeceup', 'unknown','formatted',0<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5205"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5208"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5207"><br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_5204"><br></div></div></body></html>