[Wien] lapw2 compilation

[Gerhard Fecher]

Please ask such questions in the users forum

I just posted today another message in the users forum

For MKL 10.0, do not set OMP_NUM_THREADS or MKL_NUM_THREADS
For MKL 10.0 you may need -lmkl_core
FOR IFORT 10.1 the otimization will not work (see previous messages)

There is no need to use the -Bstatic or -Bdynamic switches on em64t systems.

use -traceback and/or -traceback -g to see where the error appears.
you can nicely see how unstable ifort 10.1 is at present.

I still recommend for myself to use ifort 10.0 with mkl 9.1

Ciao
Gerhard
________________________________________
Von: Ricardo Faccio [rfaccio at fq.edu.uy]
Gesendet: Mittwoch, 12. März 2008 15:34
An: Gerhard Fecher
Betreff: lapw2 compilation

Dear Gerhard
    In principle I installed wien2k in a Intel(R) Core(TM)2 CPU  6420  @ 2.13GHz with 2Gb Ram (DELL optiplex 330). I have OpenSuse 10.3, 64 bit. I installed  ifort(fce) 10.0.023 and MKL 9.1
    These are de options to compile Wien2k:
######################################################################################
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M
current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.0.023/lib -lpthread
current:DPARALLEL:'-DParallel'^M
current:R_LIBS:-L/opt/intel/mkl/9.1/lib/em64t -lmkl_lapack -lmkl_em64t
current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi^M
######################################################################################
    All the routines works fine, but lapw2 crashes with SIGSEV error. I tried all the flavours, different degree optimizations (-O3, -O2, -O1 and -O0), specific processor flavour (-xT) and the non-specific.
My specific shell options are this ones:
 setenv WIENROOT /home/ricardo/WIEN2k
setenv PATH /home/ricardo/WIEN2k:$PATH
setenv PDFREADER acroread
setenv EDITOR vi
setenv PATH /usr/local/netscape:$PATH
unlimit datasize
unlimit coredumpsize
unlimit stacksize
unlimit maxproc
alias lsi 'ls -aslp *.in*'
alias lso 'ls -aslp *.ou*'
alias lsd 'ls -aslp *.def'
alias lsc 'ls -aslp *.cl*'
alias lss 'ls -aslp *.sc*'
alias lse 'ls -aslp *.error'
alias pslapw 'ps -ef |grep "lapw"'
setenv STRUCTEDIT_PATH \$WIENROOT/SRC_structeditor/bin
setenv OMP_NUM_THREADS 2
    In a last shot I downloaded the precompiled routines from the wien2k site, but it didn't work neither.
#################################################################################
OMP abort: Unable to set worker thread stack size to 4195328 bytes
Try reducing KMP_STACKSIZE or increasing the shell stack limit.
Abort (core dumped)
0.068u 0.024s 0:00.49 16.3%     0+0k 0+0io 21pf+0w
error: command   /home/ricardo/WIEN2k/lapw2 uplapw2.def   failed
###############################################################################
Do you have any experience in this kind of problems?
I installed the latests version of both: ifort and mkl, and the problem is still present.
So, I can't run lapw2..... any hint?
Best regards
Ricardo

-------------------------------------------------------------------------
-----   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy<mailto:rfaccio at fq.edu.uy>
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm