[Wien] Spin Orbit calculation

[Gavin Abo]

Hard to know what is causing the problem with the given information.  
Probably, there is still not enough information provided.

Maybe there is a more detailed error message in the lapwso.error file or 
you might have to run directly "x lapwso -up  -p" in a terminal (if you 
are allowed to, or check the standard output/error files produced by 
your job submission system if you are required to use one) to get a more 
detailed error message.

Although, it is suggested that you use the latest WIEN2k version, 
because trying to solve the problem in WIEN2k 13.1 is likely just a 
waste of time as clearly there were some problems with lapwso in WIEN2k 
13.1.

Under "VERSION_14.1: 8.9.2014", next to SRC_lapwso, it has:

/s//evere bug reappeared in the 13.1 version of init.f for -orb and 
complex elements in case.vorbup///[1]

[1] http://www.wien2k.at/reg_user/updates/

On 1/22/2015 8:22 AM, Brahim ABRAIME wrote:
> I use parallel calculation
>
> When I choose spin orbit in the self consistent calculation it does 
> not work,but spin polarized calculation work without any problem
>
> With spin orbit,it says: "error in parallel LAPWSO"
>
>
> And this is the dayfile:
>
> *
> *
> *>   stop error*
> *
> *
> *error: command /export/users/softmgr/wien2k_13/lapwsopara -up 
> lapwso.def   failed*
> *0.2u 0.1s 0:06.59 5.7% 0+0k 1328+1048io 16pf+0w*
> ***  LAPWSO crashed!*
> *>   lapwso -up  -p (14:59:40) running LAPWSO in parallel mode*
> *0.8u 0.4s 12:20.35 0.1% 0+0k 80+1368io 2pf+0w*
> *   ubuntu3k=12user=646.573wallclock=657.44*
> *   ubuntu2k=12user=625.837wallclock=1469.3*
> *   ubuntu1k=12user=650.56wallclock=661.94*
> *   Summary of lapw1para:*
> *     ubuntu3(6) 320.568u 2.421s 5:25.58 99.2%0+0k 16+247880io 0pf+0w*
> *     ubuntu3(6) 326.005u 2.438s 5:31.86 98.9%0+0k 7520+248400io 0pf+0w*
> *     ubuntu2(6) 312.346u 3.215s 12:11.90 43.1%0+0k 16+249160io 0pf+0w*
> *     ubuntu2(6) 313.491u 4.339s 12:17.40 43.1%0+0k 1840+278960io 9pf+0w*
> *     ubuntu1(6) 322.960u 3.014s 5:27.96 99.3%0+0k 16+248584io 0pf+0w*
> *     ubuntu1(6) 327.600u 1.931s 5:33.98 98.6%0+0k 7520+255768io 0pf+0w*
> *6 number_of_parallel_jobs*
> *running LAPW1 in parallel mode (using .machines.help)*
> *->  starting parallel LAPW1 jobs at خ ينا 22 14:47:20 WET 2015*
> *>   lapw1  -dn -p (14:47:20) starting parallel lapw1 at خ ينا 22 
> 14:47:20 WET 2015*
> *0.8u 0.4s 11:47.38 0.1% 0+0k 632+1384io 8pf+0w*
> *   ubuntu3k=12user=634.516wallclock=648.84*
> *   ubuntu2k=12user=614.464wallclock=1405.39*
> *   ubuntu1k=12user=640.877wallclock=654.28*
> *   Summary of lapw1para:*
> *     ubuntu3(6) 314.829u 2.519s 5:20.78 98.9%0+0k 1864+249856io 0pf+0w*
> *     ubuntu3(6) 319.687u 2.459s 5:28.06 98.1%0+0k 5696+250448io 0pf+0w*
> *     ubuntu2(6) 307.444u 3.537s 11:44.61 44.1%0+0k 3168+252984io 20pf+0w*
> *     ubuntu2(6) 307.020u 3.027s 11:40.78 44.2%0+0k 2808+256136io 16pf+0w*
> *     ubuntu1(6) 317.757u 3.124s 5:25.38 98.6%0+0k 1864+250688io 0pf+0w*
> *     ubuntu1(6) 323.120u 1.893s 5:28.90 98.8%0+0k 5696+257752io 0pf+0w*
> *6 number_of_parallel_jobs*
> *running LAPW1 in parallel mode (using .machines)*
> *->  starting parallel LAPW1 jobs at خ ينا 22 14:35:32 WET 2015*
> *>   lapw1  -up -p (14:35:32) starting parallel lapw1 at خ ينا 22 
> 14:35:32 WET 2015*
> *15.0u 0.2s 0:30.39 50.0% 0+0k 592+15552io 7pf+0w*
> *running lapw0 in single mode*
> *-------- .machine0 : processors*
> *>   lapw0 -p(14:35:02) starting parallel lapw0 at خ ينا 22 
> 14:35:02 WET 2015*
> *
> *
> *    cycle 1 (خ ينا 22 14:35:02 WET 2015) (400/99 to go)*
> *
> *
> *    start (خ ينا 22 14:35:02 WET 2015) with lapw0 (400/99 to go)*
> *
> *
> *
> *
> *using WIEN2k_13.1 (Release 17/6/2013) in /export/users/softmgr/wien2k_13*
> *on ubuntu2 with PID 26312*
> *Calculating HoMn2O5-unitcell in 
> /export/users/user1/WIEN2k/tamerd/HoMn2O5-spinorbit/HoMn2O5-unitcell*
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