[Wien] error message occurred in excuting current integration

[Peter Blaha]

Did you run   x_nmr -mode in1    first ?

Such messages may occur when you did not calculate all eigenvalues
but only up to a certain Emax.



Am 28.03.2014 02:26, schrieb Robert Laskowski:
> Hi,
>
> I do not think you can ignore this. 3 parameter in ZGEMM is the size of the matrix which
> can be vector size or number of eigenvalues. And this should be correct. Check the energy files in nm_xxx
> subdirectories.
>
> regards
>
> Robert
>
>
>
>
> On 27 March 2014 AM 3:53:19 Bing Zhou wrote:
>> Dear all,
>>
>> I run nmr calcualtions for a borate mineral of probertite using the latest version of NMR module, however, I encoutered the following error message although I still got the NMR integration results. I am wondering if I can ignore these error messages, or I should fix it and run nmr calculations again?
>>
>>
>> EXECUTING:     /global/software/wien2k-13-1/bin/nmr -case probertite-opt-DOS -mode current    -green         -scratch /scratch/       -noco
>>
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
>> MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM .
>>
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> --
> ==================================================
> Dr. Robert Laskowski
>
> Senior Scientist, Materials Science & Engineering Department
> Institute of High Performance Computing, A*STAR
> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
> Tel(Off): +65. 64191493     Fax: +65. 64632536
> =================================================
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------