[CP2K:3380] Re: segmentation fault

[Jörg Saßmannshausen]

Dear Nikita,

did you use that before you started a run as well? 

Unfortunately, it is some time that I have compiled cp2k so I don't know on 
top of my head. The limit of the stack-size is usually the culprit here.

All the best from a sunny London

Jörg

On Friday 22 July 2011 11:06:51 Nikita wrote:
> Hi Jörg,
> 
> thanks for your suggestion! But I had already tried this before
> compilation, but the error occured all the same.
> Maybe there are some other tricks to overcome this obstacle?
> 
> Thank you in advance,
> Nikita
> 
> On Jul 22, 1:36 pm, Jörg Saßmannshausen <j.sassma... at ucl.ac.uk>
> 
> wrote:
> > Hi Nikita,
> > 
> > the intel compiler is notorious for doing segfaults.
> > 
> > Have you tried:
> > 
> > $ ulimit -s unlimited
> > 
> > That might cure the problem.
> > 
> > Regards
> > 
> > Jörg
> > 
> > On Friday 22 July 2011 10:13:53 Nikita wrote:
> > > Dear CP2K users and developers,
> > > 
> > > I have recently compiled CP2K on our university cluster. But the
> > > calculation failed with the following message:
> > > ********************************************
> > > --------------------------
> > >  OPTIMIZATION STEP:      2
> > >  --------------------------
> > > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > > Image              PC                Routine            Line
> > > Source
> > > cp2k.popt          0000000001195583  Unknown               Unknown
> > > Unknown
> > > cp2k.popt          000000000104A51A  Unknown               Unknown
> > > Unknown
> > > cp2k.popt          00000000004CEDA1  Unknown               Unknown
> > > Unknown
> > > cp2k.popt          000000000040E631  Unknown               Unknown
> > > Unknown
> > > cp2k.popt          00000000004096BE  Unknown               Unknown
> > > Unknown
> > > cp2k.popt          000000000040868C  Unknown               Unknown
> > > Unknown
> > > libc.so.6          00007FED46734CF4  Unknown               Unknown
> > > Unknown
> > > cp2k.popt          0000000000408599  Unknown               Unknown
> > > Unknown
> > > ************************************************
> > > 
> > > Could you suggest any solutions to my problem? By the way, here is my
> > > arch file:
> > > 
> > > **********************************
> > > INTEL_MKL = /opt/intel/mkl/10.2.4.032
> > > INTEL_INC = $(INTEL_MKL)/include/fftw
> > > INTEL_LIB = $(INTEL_MKL)/lib/em64t
> > > 
> > > CC       = mpicc
> > > CPP      =
> > > FC =  mpif90
> > > LD = mpif90
> > > AR       = /usr/bin/ar -r
> > > DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__SCALAPACK -D__BLACS -
> > > D__FFTW3 -D__LIBINT  -D__HAS_NO_ISO_C_BINDING
> > > CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
> > > FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) \
> > >            -O2 -xW -funroll-loops -fpp -free -heap-arrays 64
> > > LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC) -i-static
> > > LIBS     = -L$(INTEL_LIB) -lmkl_scalapack_lp64 -
> > > lmkl_blacs_intelmpi_lp64 \
> > >            -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
> > >            /home/vakula/CP2K_NEW/fftw3_compiled/lib/libfftw3.a \
> > >            /home/vakula/CP2K_NEW/cp2k/tools/hfx_tools/libint_tools/
> > > libint_cpp_wrapper.o \
> > >            /home/vakula/CP2K_NEW/libint_compiled/lib/libderiv.a \
> > >            /home/vakula/CP2K_NEW/libint_compiled/lib/libint.a \
> > >            -lstdc++
> > > 
> > > OBJECTS_ARCHITECTURE = machine_intel.o
> > > ******************************
> > > 
> > > Thank you in advance,
> > > Nikita Vakula
> > > PhD student, Moscow State University
> > 
> > --
> > *************************************************************
> > Jörg Saßmannshausen
> > University College London
> > Department of Chemistry
> > Gordon Street
> > London
> > WC1H 0AJ
> > 
> > email: j.sassma... at ucl.ac.uk
> > web:http://sassy.formativ.net
> > 
> > Please avoid sending me Word or PowerPoint attachments.
> > Seehttp://www.gnu.org/philosophy/no-word-attachments.html

-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html