[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