[Wien] problem with lapw2

[水牧 仁一朗]

Dear WIEN2k users,

I have this problem when I run w2web.
I calculate the band of ferromagnetic material CaCu3Fe4O12 with the space group #204(Im-3).

I show the error message as follows.
error: command /home/mizumaki/wien2k/lapw2 uplapw2.def failed
> stop error

Please can someone help me to overcome this problem ?

Best regards,

On 2011/01/18, at 18:57, Peter Blaha wrote:

> The error message is misleading. It stems from the time where we detected from the
> case.inst file the value for "case" in parallel-calculations .
> 
> Nowadays this is done by:
> 
> setenv PWD $cwd
> set case    = $PWD
> set case    = $case:t
> if ($case == "") then
> echo "ERROR: no case.inst-file -> exit"
> 
> This means from the name of the "current working directory".
> 
> The error could be caused by a missing "directory" (filesystem) on the remote computer.
> Either the filesystem where your calculation resides is not mounted on one of the
> remote computers, or the NFS system is overloaded and temporarely cannot give byk the information,....
> 
> Try to use a SCRATCH variable pointing to a local directory to reduce NFS traffic.
> 
> 
> Am 18.01.2011 08:53, schrieb Aboudi Hamouda:
>> Dear Wien2k users,
>> I have this problem when I run parallel calculations. This arrive only with some systems and not all the systems. ..
>> -> starting parallel LAPW1 jobs at Mon Jan 17 23:27:58 AST 2011
>> running LAPW1 in parallel mode (using .machines.help)
>> 4 number_of_parallel_jobs
>> cn030(2) 283.001u 0.695s 4:44.13 99.85% 0+0k 0+0io 0pf+0w
>> cn030(2) 286.373u 1.008s 4:47.76 99.87% 0+0k 0+0io 0pf+0w
>> cn030(2) 296.787u 0.532s 4:57.78 99.85% 0+0k 0+0io 0pf+0w
>> cn030(2) 281.630u 1.117s 4:43.13 99.86% 0+0k 0+0io 0pf+0w
>> cn030(1) 128.725u 0.353s 2:09.25 99.86% 0+0k 0+0io 0pf+0w
>> cn030(1) 125.805u 0.524s 2:06.68 99.72% 0+0k 0+0io 0pf+0w
>> Summary of lapw1para:
>> cn030 k=10 user=1402.32 wallclock=1408.73
>> 0.259u 0.479s 6:57.75 0.1% 0+0k 0+0io 0pf+0w
>>> lapw2 -up -p (23:34:55) running LAPW2 in parallel mode
>> ERROR: no case.inst-file -> exit
>> 0.009u 0.023s 0:00.06 33.3% 0+0k 0+0io 0pf+0w
>> error: command /home/aboudi/wien2k/lapw2para -up uplapw2.def failed
>> 
>>> stop error
>> 
>> It seems that wien2k can't find inst file. when I check my directory, I see the inst file. Please can someone help me to overcome this problem ?
>> Best regards,
>> 
>> 
>> 
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
>                                     P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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