[Wien] Space group not found

[Iglesias Roberto]

Hi again!
 
The problem is that when you do a boundary check, like icc does, then the sgroup program fails. cc does not do that check, that is why in the end it does not fail and the compiled code seems to work with this compiler...
 
If you fix this problem with the rop matrix, then I think it should work also with icc.                                                      

Regards
 
Roberto
 
 

________________________________

De: wien-bounces at zeus.theochem.tuwien.ac.at en nombre de B. Yanchitsky
Enviado el: mié 09/08/2006 14:43
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Space group not found



Dear Roberto,

Could you send the struct file, to check that problem is in C code?

Regards,
Bogdan


Iglesias Roberto wrote:
> Hello all!
> 
> I've just installed WIEN2k_06.03 into an Opteron cluster with dual core AMD Opteron 2.4 GHz computing nodes, SL4, Intel compiler and libraries. There were no errors in the compilation. I tested the installation with pure bcc Fe. First, I tried to run a calculation (runsp_lapw)  with a system previously initialized in my local computer and the results coincide very well. But when I tried to initialize it directly in the cluster, I got this message in the sgroup step:
> 
> 
> -----> continue with sgroup or edit the bccFe.struct file (c/e)
> c
>
>>  sgroup      (11:29:22) Error in find_space_group(), space group not found.
>
> Error in find_space_group(), space group not found.
> diff: bccFe.outputsgroup: No such file or directory
> diff: bccFe.outputsgroup1: No such file or directory
> Error in find_space_group(), space group not found.
> 0.000u 0.003s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /home3/iglesias/WIEN2k_06.03/sgroup -wi bccFe.struct -wo bccFe.struct_sgroup  -set-TOL=0.00001   failed
>
> 
>
> I have tried to recompile again with some different options in the compiler and checked it against the installation in my own computer and still cannot see where the problem comes from. I have not been able to find anything like this in the mailing list.
>
> Any hints would be welcome!
>
> Cheers
>
> 
>
> Roberto Iglesias
>
> 
>
> 
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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>

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