[Wien] Segmentation fault in lapw2 during slab calculation

[Laurence Marks]

Are you sure it is that small? If it is that will cripple Wien2k --
you would have to compile with options to put into swap or disc using
-heap-arrays <size> or similar, There is probably a kernel change to
increase it, or you have the wrong parameter.

On Thu, Apr 11, 2013 at 4:24 PM, Anders Glans <paglans at lbl.gov> wrote:
> 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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>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi