[Wien] wien2k_04, ifort 8.1, mkl 7.0 on suse 9.1

[Torsten Andersen]

Hej,

the "usual" questions:
1) Are your environment (shell) variables large enough (should mostly be 
"unlimited", seen with limit [csh] or ulimit [ksh])?
2) Have you tried to compile lapw2 with a lower optimization level 
(e.g., -O0)? On some platforms, lapw2 is a bit sensitive to the 
compiling options.
3) Do you have enough memory and swap space?

Venlig hilsen,
Torsten Andersen.

Lars Lykke wrote:
> Dear WIEN2k users
> 
> Has anyone had a succesfull install of wien2k_04 using the
> - intel ifort 8.1 compiler 
> - intel mkl 7.0 libraries
> - suse 9.1 (or other linux systems?)
> ?
> 
> I can compile easily enough (no obvious compile errors i.e. no errors in
> SRC_lapw2/compile.msg) but if i choose a simple testcase, say Bi, then
> the program will chrash with a segmentation fault when including
> spin-orbit coupling (run_lapw -so).
> init_lapw, lapw0, lapw1 and lapwso seems to run fine.
> 
> If no spin-orbit (i.e. run_lapw) is used the scf-cycle converges ok.
> 
> The last lines in Bi.output2 before the program chrashes with a
> segmentation fault are:
> 
> -------------- Bi.output2 -----------------
> eseper below EF  0.500000000000000
> eseper minimum gap  5.000000000000000E-002
> Energy to separate semicore and valence states: -7.058063866110742E-002
> 
> 
> :NOE  : NUMBER OF ELECTRONS          =  30.000
> 
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.33839
> wmist   60.0000000001208
> -------------- Bi.output2 END ----------------
> By comparison with other case.output2, this should be just before the
> force calculation?
> 
> The dayfile reports:
>     start       (Thu Feb 24 18:26:09 CET 2005) with lapw0 (20/20 to go)
> 
>>  lapw0       (18:26:09) 1.517u 0.053s 0:01.57 99.3%  0+0k 0+0io
> 
> 0pf+0w
> 
>>  lapw1       (18:26:11) 10.068u 0.956s 0:11.06 99.5% 0+0k 0+0io
> 
> 0pf+0w
> 
>>  lapwso      (18:26:22) 7.549u 0.419s 0:08.00 99.3%  0+0k 0+0io
> 
> 0pf+0w
> 
>>  lapw2 -c -so        (18:26:30) Segmentation fault
> 
> 0.141u 0.009s 0:00.15 93.3%     0+0k 0+0io 0pf+0w
> 
> 
>>  stop error
> 
> 
> We also experienced compilation problems with the ifort 8.0 compiler
> whereas there have been no problems with the intel ifc 7.1 compiler.
> 
> Any help or pointers are very appreciated
> 
> Best Regards
> Lars Lykke
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
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