[Wien] run_bandplothf problem crash for HF

[tran at theochem.tuwien.ac.at]

Dear Martin,

Actually, I don't exactly know what is the problem since it does not
happen to me. Maybe you can try to know what the messages "Bareword ..."
mean. Are you using a queueing system?

F. Tran

> Date: Tue, 16 Jul 2013 07:51:21 +0200
> From: Martin Gmitra <martin.gmitra at gmail.com>
> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: [Wien] run_bandplothf problem crash for HF
>
> Dear Wien2k users,
>
> I am running spin-polarized calculations using YS-PBE0 with the latest
> Wien2k release v13. Self-consistent calculations run smooth on 4 cores. For
> the band calculations I asked 10 cores (.machines modified) invoking
>
> run_bandplothf -p -up -redklist -qtl
>
> Here is list of :log
> Mon Jul 15 21:53:14 CEST 2013> (x) lapw1 -band -up -p
> Tue Jul 16 00:53:26 CEST 2013> (x) hf -band -up -p -redklist
> Tue Jul 16 00:53:37 CEST 2013> (x) sumhfpara -c -up -band -d
> Tue Jul 16 00:53:37 CEST 2013> (x) lapw2 -hf -band -up -qtl
>
> After successful  lapw1 -band -up -p there is the following std output
> (repeated 10 times, giving here non redundant info)
>
> Bareword "up" not allowed while "strict subs" in use at (eval 1) line 1.
> Bareword "case" not allowed while "strict subs" in use at (eval 1) line 1.
> Bareword "klist_band" not allowed while "strict subs" in use at (eval 1)
> line 1.
> running HF in parallel mode
> [1] 4791
> OPEN FAILED
> [1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
> .lock_$lockfile[$p] ) >>  ...
>      localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_1 STATUS:
> old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> . . .
>      localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_10 STATUS:
> old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> Should not file id 16 uphf_*.def files (see uphf_1.def below) contain
> case.klist_band_1 or x_lapw script create corresponding case.klist_* files?
>
> 4,'case.inhf',                               'old',    'formatted',0
> 5,'case.in0',                                'old',    'formatted',0
> 6,'case.outputhfup_1',                      'unknown','formatted',0
> 7,'case.clmsum',                             'old',    'formatted',0
> 8,'case.clmup',                        'unknown','formatted',0
> 9,'case.in1c',                  'old',    'formatted',0
> 10,'case.vectorup_1',        'old',    'unformatted',9000
> 11,'case.vectorhfup_old','old',    'unformatted',9000
> 12,'case.vectorhfup_1',      'unknown','unformatted',9000
> 14,'case.r2v_grr',                    'old',    'formatted',0
> 15,'case.klist_fbz',                          'old',    'formatted',0
> 16,'case.klist_1',                          'old',    'formatted',0
> 17,'case.outputkgenhf',                       'old',    'formatted',0
> 19,'case.clmcorup',                        'old',    'formatted',0
> 20,'case.struct',                             'old',    'formatted',0
> 21,'case.scfhfup_1',                         'unknown','formatted',0
> 26,'case.weighhfup',                       'old',    'unformatted',0
> 28,'case.inc',                                'old',    'formatted',0
> 29,'case.corewfup',                        'old',    'formatted',0
> 31,'case.energyhfup_1',                   'unknown','formatted',0
> 32,'case.vspup',                           'old',    'formatted',0
> 33,'case.vspup_old',                     'old',    'formatted',0
> 40,'case.klist_band_1'   ,'unknown','formatted',0
> 45,'case.para'         ,'unknown','formatted',0
> 46,'case.klist_rfbz'   ,'unknown','formatted',0
>
>
> Best regards,
> Martin Gmitra
> Uni Regensburg