[Wien] Problems with self-compiled lapw2

[Peter Blaha]

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/
--------------------------------------------------------------------------