[Wien] Segmentation fault in lapw2 during slab calculation

[Anders Glans]

Ah, yes. The stack size seems to have a hard upper limit of 65MB under Mac OS 10.7.

I have moved over to our linux cluster where the system runs fine.

Thank you all for your suggestions,
Anders

On Apr 9, 2013, at 22:23 PM, Peter Blaha wrote:

> 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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