[Wien] Problems with self-compiled lapw2

Nils Huntemann Nils.Huntemann at gmx.de
Fri Feb 23 10:58:18 CET 2007


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

-- 
"Feel free" - 5 GB Mailbox, 50 FreeSMS/Monat ...
Jetzt GMX ProMail testen: www.gmx.net/de/go/mailfooter/promail-out


More information about the Wien mailing list