On Tuesday, June 19, 2018 5:52 PM, shaymlal dayananda <kcsdayana...@yahoo.com> wrote:
Dear developers and users 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. I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem. 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. 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. I copied the dayfile and the uporb.def in my parallel mode calculation. case.dayfile is ; Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000 on gra144 with PID 28448 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go) > lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT >2018 -------- .machine0 : processors running lapw0 in single mode 8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w > orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io >23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error UPORB.DEF: 5,'UB-8.5-5000.inorb', 'old', 'formatted',0 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0 10,'UB-8.5-5000.dmatup', 'unknown','formatted',0 20,'UB-8.5-5000.struct', 'old', 'formatted',0 31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0 32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0 12,'UB-8.5-5000.vorbup', 'unknown','formatted',0 13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0 14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0 18,'UB-8.5-5000.vspup', 'unknown','formatted',0 21,'UB-8.5-5000.scforbup', 'unknown','formatted',0 50,'UB-8.5-5000.eeceup', 'unknown','formatted',0
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