[Wien] Segmentation fault in lapw2 during slab calculation

[Peter Blaha]

You set NMATMAX=30000 which seems very large (even for 18GB).

I don't know the Macs, but we had some problems with Macs setting some
limits to "infinity" in W2kutils.c.  It could be that Macs limit the stacksize to a certain
value, which cannot be increased ????

Use the commands     limit  or  ulimit
and check that most of these variables are set to unlimited (file, data, stack-size)

Am 10.04.2013 01:34, schrieb Anders Glans:
> Dear wien2k community,
>
> I have been doing a series of calculations for platinum slabs. 3, 5, 7, and 9 layers go through without a hitch, but I get a Segmentation fault in lapw2 in the first iteration of an scf when attempting 11 layers. The slabs were created with structeditor, and all of them had 30 bohr vacuum.
>
> OS: Mac OS X 10.7.5, case sensitive file system, 18GB RAM.
> I am running version 12.1 of wien2k.
> Compiler: Intel ifort 13.3.171 with associated MKL
>
> The segfault happens both for k-point parallel and serial runs.
>
> I get the same result if I run through the web interface or command line, so an example of a typical run looks like:
>
> $ init_lapw -b -red 5 -rkmax 6 -numk 1000
> ...
> $ x lapw0
>   LAPW0 END
> $ x lapw1
>   LAPW1 END
> $ x lapw2
> Segmentation fault
> (time info)
> error: command   /Users/Anders/WIEN2k_12/lapw2 lapw2.def   failed
>
>
> My OPTIONS file:
>
> current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -g -traceback -check all
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback
> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib -pthread
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lm
> current:RP_LIBS:-L/opt/scalapack/lib/ -lscalapack -L/opt/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>
> NMATMAX = 30000
> NUME = 3000
>
> By inserting write statements, I have figured out that the code makes it to just before the call to l2main in lapw2 (around line 570 in lapw2.F) -- a write statement directly after the declarations in l2main.F does not get printed. Even though I have -g -traceback in the compilation, I am uncertain how to extract the actual traceback information...
>
> Any help with figuring out what needs to be done to run this calculation would be much appreciated.
>
> Thank you,
> Anders Glans
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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