[Wien] Install problem with Intel compiler 10 on em64t arch.

[Gerhard Fecher]

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: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von 이유수 [yys2064 at snu.ac.kr]
Gesendet: Mittwoch, 12. März 2008 08:17
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Install problem with Intel compiler 10 on em64t arch.

Dear all Wien2k users,
I`m trying to install wien2k version 8, with Intel fortran compiler with MKL but encounter a problem with library (I guess).

Intel compiler version: 10.1.008
MKL version: 10.0.1.014
System: Dell precision 690 with 16G ram and Xeon 5300 dual quad core (8 cpu)
OS: Redhat Enterprise4 2.6.9-67.0.4.ELsmp

The following is what I did to compile wien2k on my system.
I changed flags a little,


1)     Almost like default setting in siteconfig_lapw
O: -FR -mp1 -w -prec_div -pc80 -pad –ip –DINTEL_VML
L: $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t
R: -lmkl_lapack -lmkl_em64t -lguide -lvml –lphtread

After compile process, I found that it did not work at all.



2)     Another options
Therefore I tried another configuration.
From the text, “How to compile Wien2k” (http://www.ghfecher.de/html/bandstructure.html)
I changed some paths and options,

O: -FR -w -mp1 -prec_div -pad -ip -O3 -xT -DINTEL_VML
L: $(FOPT) -L/opt/intel/fce/10.1.008/lib -i-static -Bstatic -lguide_stats -lsvml -Bdynamic -lpthread
R: -L/opt/intel/mkl/10.0.1.014/lib/em64t -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread

It works better than 1st configuration. But after making structure file(following the user guide), I cannot run the SCF calculation with error.
The errors are,
________________________________
[STDOUT]
FORTRAN STOP  LAPW0 END
> stop error

[TiC.dayfile]
Calculating TiC in /data/wien2k_data/lapw/TiC
on G2MAT with PID 20754

    start       (2008. 03. 12. (?? 11:51:32 KST) with lapw0 (40/99 to go)

    cycle 1     (2008. 03. 12. (?? 11:51:32 KST)       (40/99 to go)

>   lapw0       (11:51:32) 2.423u 0.052s 0:02.48 99.5%  0+0k 0+0io 0pf+0w
>   lapw1       (11:51:34) Abort
1.469u 1.036s 0:00.65 383.0%    0+0k 0+0io 0pf+0w
error: command   /usr/local/wien2k/lapw1 lapw1.def   failed

>   stop error
________________________________
How could I compile this program successfully?
I did several options after compile failure on system. But in did not work at all.



Any helps on the question, would be appreciated.