[Wien] error on volume optimization

[Gerhard H Fecher]

Dear Ahmadi,
I was not able to reproduce the error.
Probably it depends on the small version of the compiler, or some other 
library incompatibilities.

I used the .021 and .021 of the 9.0 Version of the compiler and 
the .019, .1.006, and .2.004 Versions ofthe 8.0 MKL, indeed I did not try 
every possible combination.

In all cases I was able to use -i-static

-static-libcxa did not work on the em64t system (Pentium D830 and Xeon) with 
Suse 10.0 and the accompanied gcc Version. I did not yet figure out why.

Actually I am testing the 9.1 Version of the compiler, I am not yet finished, 
but it seems everything is working rather the same way like with 9.0.

for -xW you might need to give -lsvml or -lvml depending on youre setup, the 
libraries should be either in the MKL /lib/.. or the ifort /lib/.. 
directories (please check, I have the actuall set-up I not at hand).

Good luck
Gerhard



Am Montag, 12. Juni 2006 20:33 schrieb Bagher Ahmadi:
> Dear Prof. Blaha and wien2k user
>   Hello
>   I have a system Pentium 4 dual channel em64t with 1GB Ram and CPU 2800.
>   I did compile wien2k_06 with Intel ifort 9.0(fce)+mkl 8.0.1 with the 
following option without errors. 
>   O: -FR –mpl –w –prec_div –pc80 –pad –ip –DINTEL_VML –xW
>   L: -L/opt/intel/mkl/8.0.1/lib/em64t –i-dynamic –lguide –lpthread
>   R: -L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack64 –lmkl_em64t -lguide 
>    
>   Note to all wien2k user. I would like to mention that the –i-static switch 
is no longer works with ifort (fce)9.0+mkl 8.0.1
>   However, I did run several tests including TiC. The whole tasks are 
running well except Volume optimization. The error is as follows:
> 
> ********************************************
> 
>    GENERATES STRUCT-FILES AND optimize.job
> 
>  PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:
> 
>  
> 
>  [1]  VARY VOLUME with CONSTANT RATIO A:B:C
> 
>  [2]  VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
> 
>  [3]  VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
> 
>  [4]  VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
> 
>  
> 
>  ********************************************
> 
>  
> 
>  NUMBER OF STRUCTURE CHANGES ?
> 
>  PLEASE ENTER VALUE            1 (IN %)  
> 
> forrtl: severe (59): list-directed I/O syntax error, unit -4, file stdin
> 
> Image              PC                Routine            Line        Source             
> 
> libirc.so          00002AAAAB69C1A3  Unknown               Unknown  Unknown
> 
> libirc.so          00002AAAAB696956  Unknown               Unknown  Unknown
> 
> libifcore.so.5     00002AAAAB16F736  Unknown               Unknown  Unknown
> 
> 0.004u 0.000s 0:00.01 0.0%     0+0k 0+0io 0pf+0w
> 
> error: command   /root/wien2k/optimize optimize.def   failed
> 
>  
>   I did ldd/
./wien2k/optimize (lapw1) the all above libs are also in PATH 
(/opt/intel/fce/9.0.1/lib/libirc.so and /opt/intel/fce/9.0.1/libifcore.so.5).
>   I wonder, may I ask, could any body that have more experience help me?  
>   Best wishes
>   B. Ahmadi
>    
>    
>    
> 
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