[Wien] Problems with self-compiled lapw2

[Nils Huntemann]

Hello,
thanks for your help. But today I restarted the complete initialization and after this it works also with the self compiled version.
Best Regards
  
-------- Original-Nachricht --------
Datum: Fri, 23 Feb 2007 18:21:25 +0100
Von: Peter Blaha <pblaha at theochem.tuwien.ac.at>
An: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
CC: 
Betreff: Re: [Wien] Problems with self-compiled lapw2

> 
> The first item you cite had a  .machines file like:
> 1:localhost
> 1:localhost
> 1:localhost
> 1:localhost
> granularity:1
> 
> Most likely this does not work. You should substitute "localhost" by the 
> actual name of your system.
> k-point parallelization is done by ss calls.
> Test it by:     ssh localhost "cd $PWD;lapw1 lapw1_1.def"
> Does it work ? Do you need a password,... ??
> 
> 2nd item you mentioned concerns lapw2: for a parallel lapw2 the "direct 
> calling" would need another parameter like:
> 
> lapw2 lapw2_1.def 1
> 
> Nils Huntemann schrieb:
> > Dear WIEN2k-users,
> > I tried to run run_lapw -p and I got the same result as described in
> here:
> > 
> >
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-October/008200.html
> > 
> > I also got an error in lapw2. But if I start the same calculation
> without -p everything works fine. I tried to run lapw2 lapw2_1.def as I found in
> here: 
> > 
> >
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-October/008210.html
> > 
> > But I got a segmentation fault. If I use the precompiled version
> instead, everything works, but it is very slow.
> > To compile I used ifort 9.1.041 and mkl 8.1.1. on a Intel E6400 Suse
> Linux 10.2 (Kernel 2.6.18.2-34-default x86_64), 1 GB ram. I tried many
> different options (also -O0) and all I found in here:
> http://www.ghfecher.de/Fecher_CompileIntel.pdf
> > Now I used:
> > 
> > Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3
> -xP 
> > Linker Flags:-L/opt/intel/fce/9.1.041/lib/ -lguide -lpthread
> > R_LIB (LAPACK+BLAS):-L/opt/intel/mkl/8.1.1/lib/em64t/ -lmkl_lapack
> -lmkl_em64t -lguide -lpthread 
> > 
> > My Version is WIEN2k_07.2 (Release 20/2/2007), but I get the same result
> with WIEN2k_06.4. 
> > If I use the self compiled Version in non-parallel case it works. Where
> is the difference causing the segmentation fault, if I use lapw2 in
> parallel?
> > I hope you can help me,
> > best regards, 
> > Nils
> > 
> > lapw2_1.def:
> >  2,'wien.nsh',    'unknown','formatted',0
> >  3,'wien.in1',   'unknown','formatted',0
> >  4,'wien.inso',           'unknown','formatted',0
> >  5,'wien.in2',   'old',    'formatted',0
> >  6,'wien.output2_1','unknown','formatted',0
> >  8,'wien.clmval_1','unknown','formatted',0
> > 10,'wien.vector_1', 'unknown','unformatted',9000
> > 11,'wien.weight',    'unknown','formatted',0
> > 13,'wien.recprlist',      'unknown','unformatted',9000
> > 14,'wien.kgen',        'unknown','formatted',0
> > 15,'wien.tmp',       'unknown','formatted',0
> > 16,'wien.qtl',       'unknown','formatted',0
> > 17,'wien.weightaver','unknown','formatted',0
> > 18,'wien.vsp',       'old',    'formatted',0
> > 19,'wien.vns',       'unknown','formatted',0
> > 20,'wien.struct',         'old',    'formatted',0
> > 21,'wien.scf2_1',   'unknown','formatted',0
> > 22,'wien.rotlm',   'unknown',    'formatted',0
> > 23,'wien.radwf',   'unknown',    'formatted',0
> > 24,'wien.almblm',   'unknown',    'formatted',0
> > 26,'wien.weigh_1',   'unknown','unformatted',0
> > 27,'wien.weighdn_1',   'unknown','unformatted',0
> > 28,'wien.vrespval_1',   'unknown','formatted',0
> > 29,'wien.energydn_1','unknown','formatted',0
> > 30,'wien.energy_1', 'unknown','formatted',0
> > 31,'wien.help_1', 'unknown','formatted',0
> > 
> 
> -- 
> 
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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