[Wien] WIEN2k 09.2 installation difficulties

[Laurence Marks]

Not sure if this helps, but looking at the code line 376 (where it is
crashing) is a call to the Intel vml library subroutine vdcos, and I
wonder if this has been correctly linked in. You could try doing a ldd
on the lapw1 executable and see if all the relevant libraries are
there (and correct versions for
ifort 11.1), and also add -static to your compile line (since you are
using the static compilation options). I would also suggest replacing
-lguide by -liomp5 and you don't need libmkl_solver_lp64.a

2010/3/18 Chubaci <chubaci at if.usp.br>:
> Hallo,
> We need some help.
> We can’t manage to get WIEN2k version 09.2 working.
> We downloaded the last version of the program (09.2) and
> compiled it with ifort version 11.1.
> The compilation went out without any problem, none that
> would appear on logs, however, trying to run lapw1 on any job or even
> the benchmark tests results in the following message:
>
> --- Begin error message ---
> forrtl: severe (168): Program Exception - illegal instruction
> Image              PC                Routine            Line
> Source
> lapw1c             00000000004BAA2D  Unknown               Unknown  Unknown
> lapw1c             000000000047191B  Unknown               Unknown  Unknown
> lapw1c             000000000042B010  hamilt_                   376
> hamilt_tmp_.F
> lapw1c             000000000041B294  calkpt_                   156
> calkpt_tmp_.F
> lapw1c             000000000043DB3C  MAIN__                     60
>  lapw1_tmp_.F
> lapw1c             000000000041221C  Unknown               Unknown  Unknown
> libc.so.6          00002AC2B6665526  Unknown               Unknown  Unknown
> lapw1c             0000000000412119  Unknown               Unknown  Unknown
> --- End error message ---
>
> It also creates the file 'lapw1.error' which contains only 'Error in
> LAPW1'.
>
> The options to compile the program were the following:
>
> System: Option K (Linux --- Intel ifort 11.x compiler + mkl)
> Compiler options:
>  All recommended settings but R_LIB, where I used the following flags
> (as recommended by Intel's site):
>        /opt/intel/ifort/11.1/069/mkl/lib/em64t/libmkl_solver_lp64.a
>        -Wl,--start-group
>        /opt/intel/ifort/11.1/069/mkl/lib/em64t/libmkl_intel_lp64.a
>        /opt/intel/ifort/11.1/069/mkl/lib/em64t/libmkl_intel_thread.a
>        /opt/intel/ifort/11.1/069/mkl/lib/em64t/libmkl_core.a -Wl,--end-group
>        -openmp -lpthread -lguide
> Dimension parameters:
>  I've tried a bunch of settings but none seemed to change results,
> the last one was:
>        NMATMAX=20000
>        NUME=2000
>
> We’ve also tried gcc-fortran compiler with gotolib2 library (in fact this
> was our first try), nevertheless we got the same problems except for the
> fact that there was no Program Exception message, only the 'lapw1.error'
> file and the process would never end. The compilation was also clean of
> errors.
>
> We are working on an Intel Core2 Quad  Q8200 2.33GHz, 4Gb RAM. Slackware13
> Linux 64bit, kernel 2.6.29.6, able of running and compiling 32bit
> binaries as well (multilib enabled). Well, we don’t know if this is
> relevant but these are the versions of my libraries: gcc-4.3.3 and
> glibc-2.9.
>
> We really hope anyone could help, it would really be appreciated. Thanks
> in advance.
>
> best regards,
> jose fernando chubaci
> Caio A. Prado
>
>
> *************************************************************************
>
> Jose Fernando Diniz Chubaci  < chubaci at if.usp.br>
>
> Laboratorio de Cristais Ionicos, Filmes Finos e Datacao - LACIFID
>
> Departamento de Fisica Nuclear - DFN
>
> Instituto de Física, Universidade de Sao Paulo - IF USP
>
> Caixa Postal: 66.318
>
> 05315-970 - Sao Paulo, SP, Brasil
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.