[Wien] Segmentation fault in lapw2 during slab calculation

[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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