<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_34194">Dear developers and users</div><div id="yui_3_16_0_ym19_1_1529451087170_34195"><br id="yui_3_16_0_ym19_1_1529451087170_34196"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34197">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_34198"><br id="yui_3_16_0_ym19_1_1529451087170_34199"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34200">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_34201"><br id="yui_3_16_0_ym19_1_1529451087170_34202"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34203">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_34204"><br id="yui_3_16_0_ym19_1_1529451087170_34205"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34206">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_34207"><br id="yui_3_16_0_ym19_1_1529451087170_34208"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34209">I copied the dayfile and the uporb.def in my parallel mode calculation. <br id="yui_3_16_0_ym19_1_1529451087170_34210"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34211"><br id="yui_3_16_0_ym19_1_1529451087170_34212"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34213"><br id="yui_3_16_0_ym19_1_1529451087170_34214"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34215"><br id="yui_3_16_0_ym19_1_1529451087170_34216"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34217"><br id="yui_3_16_0_ym19_1_1529451087170_34218"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34219"><br id="yui_3_16_0_ym19_1_1529451087170_34220"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34221">case.dayfile is ;<br id="yui_3_16_0_ym19_1_1529451087170_34222"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34223"><br id="yui_3_16_0_ym19_1_1529451087170_34224">Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000<br id="yui_3_16_0_ym19_1_1529451087170_34225">on gra144 with PID 28448<br id="yui_3_16_0_ym19_1_1529451087170_34226">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_34227"> start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)<br id="yui_3_16_0_ym19_1_1529451087170_34228"> cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go)<br id="yui_3_16_0_ym19_1_1529451087170_34229">> 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_34230">-------- .machine0 : processors<br id="yui_3_16_0_ym19_1_1529451087170_34231">running lapw0 in single mode<br id="yui_3_16_0_ym19_1_1529451087170_34232">8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w<br id="yui_3_16_0_ym19_1_1529451087170_34233">> 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_34234">error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed<br id="yui_3_16_0_ym19_1_1529451087170_34235"><br id="yui_3_16_0_ym19_1_1529451087170_34236">> stop error</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34237"><br id="yui_3_16_0_ym19_1_1529451087170_34238"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34239"><br id="yui_3_16_0_ym19_1_1529451087170_34240"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34241">UPORB.DEF:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34242"><br id="yui_3_16_0_ym19_1_1529451087170_34243"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34244"> 5,'UB-8.5-5000.inorb', 'old', 'formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34245"> 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34246"> 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34247">10,'UB-8.5-5000.dmatup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34248">20,'UB-8.5-5000.struct', 'old', 'formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34249">31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34250">32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34251">12,'UB-8.5-5000.vorbup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34252">13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34253">14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34254">18,'UB-8.5-5000.vspup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34255">21,'UB-8.5-5000.scforbup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34256">50,'UB-8.5-5000.eeceup', 'unknown','formatted',0<br id="yui_3_16_0_ym19_1_1529451087170_34257"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34258"><br id="yui_3_16_0_ym19_1_1529451087170_34259"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34260"><br id="yui_3_16_0_ym19_1_1529451087170_34261"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1529451087170_34262"><div dir="ltr"><br id="yui_3_16_0_ym19_1_1529451087170_34263"></div></div></div></body></html>