[Wien] mBJ calculation stops after 2 cycles

[tran at theochem.tuwien.ac.at]

Hi,

are you sure that the executable wien2k_13/lcore is present?

F

On Thu, 6 Feb 2014, Pascal BOULET wrote:

>
> I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure.
>
> Second, I checked the lcore.def file: all the files mentioned in there exist and are not empty. It contains the following:
>
> 5,'MS.inc',         'old',    'formatted',0
> 6,'MS.outputc','unknown','formatted',0
> 8,'MS.vsp',    'old',    'formatted',0
> 9,'MS.clmcor', 'unknown','formatted',0
> 19,'MS.vns',    'unknown','formatted',0
> 20,'MS.struct',      'old',    'formatted',0 
> 21,'MS.scfc',   'unknown','formatted',0
> 28,'MS.vrespcor',   'unknown','formatted',0
> 29,'MS.corewf',   'unknown','formatted',0
> 83,'MS.rsplcore',   'unknown','formatted',0
>
> and the listing of the files returns:
>
> -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct
> -rw-r--r-- 1 paboulet pmc6881  825 2014-02-05 18:45 MS.inc
> -rw------- 1 paboulet pmc6881  62K 2014-02-05 23:13 MS.vsp
> -rw------- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns
> -rw------- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.vrespcor
> -rw------- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc
> -rw------- 1 paboulet pmc6881  73K 2014-02-05 23:14 MS.rsplcore
> -rw------- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc
> -rw------- 1 paboulet pmc6881  160 2014-02-05 23:14 MS.corewf
> -rw------- 1 paboulet pmc6881  62K 2014-02-05 23:14 MS.clmcor
>
>
>> ----------------------------------------
>> From: Lyudmila Dobysheva <lyuka17 at mail.ru>
>> Sent: Thu Feb 06 07:19:02 CET 2014
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] mBJ calculation stops after 2 cycles
>> 
>> 
>> On 06.02.2014 03:25, pascal boulet wrote:
>> > After 2 cycles the job
>> > stops when starting the lcore program. The dayfile file reads:
>> > error: command   wien2k_13/lcore lcore.def failed
>> > The lcore.error file is empty.
>> 
>> Is there an lcore.def file? What it contains?
>> Make again:
>>   run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI
>> Does the error repeat in the first or other cycle? If no - that was some 
>> aсcidental failure, for example, problem with disk, or the like.
>> 
>> If repeats, make in terminal:
>> x lcore
>> and see the results.
>> 
>> Best wishes
>>    Lyudmila Dobysheva
>> ------------------------------------------------------------------
>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
>> 426001 Izhevsk, ul.Kirova 132
>> RUSSIA
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>
>
>> -----------------
> Pascal Boulet
> Aix-Marseille University 
> MADIREL Laboratory
> Avenue Normandie-Niemen
> 13397 Marseille Cedex 20
> Email: pascal.boulet at univ-amu.fr
> Tel. +33 413 55 18 10
> Fax  +33 413 55 18 50
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