[CP2K:3041] Re: Segfault with psmp

[Alin Marin Elena]

Hi Ondrej,

firstly I will change the compiler to eliminate a bug in the intel compiler...
then I will reduce the optimisation flags....

Alin

On Tuesday 11 January 2011 14:25:23 Ondrej Marsalek wrote:
> I have simplified the problem further by doing a ssmp build. The arch
> file can be found here:
> 
> http://marge.uochb.cas.cz/~marsalek/tmp/Linux-x86-64-intel.psmp
> 
> And the problem persists as described, regardless of the number of
> OpenMP threads.
> 
> Any ideas how to get this working?
> 
> Thanks,
> Ondrej
> 
> On Thu, Jan 6, 2011 at 14:04, Ondrej Marsalek <ondrej.... at gmail.com> 
wrote:
> > Dear all,
> > 
> > I get a segfault with a psmp build of cp2k trunk. The corresponding
> > popt works. The problem occurs even when run as a single process and
> > with OMP_NUM_THREADS=1. This is what it looks like to gdb:
> > 
> > ==========
> > ...
> >  Spin 1
> > 
> >  Number of electrons:                                                  
> >       17 Number of occupied orbitals:                                  
> >               17 Number of molecular orbitals:                        
> >                        17
> > 
> >  Spin 2
> > 
> >  Number of electrons:                                                  
> >       16 Number of occupied orbitals:                                  
> >               16 Number of molecular orbitals:                        
> >                        16
> > 
> >  Number of orbital functions:                                          
> >      169 Number of independent orbital functions:                      
> >              169
> > 
> >  Extrapolation method: initial_guess
> > 
> > Program received signal SIGSEGV, Segmentation fault.
> > [Switching to Thread 0x7fffef887700 (LWP 23493)]
> > __libc_free (mem=0x2020202000000001) at malloc.c:3709
> > 3709    malloc.c: No such file or directory.
> >        in malloc.c
> > (gdb) backtrace
> > #0  __libc_free (mem=0x2020202000000001) at malloc.c:3709
> > #1  0x000000000257a6ec in for_deallocate ()
> > #2  0x00000000016d413b in
> > QS_COLLOCATE_DENSITY::L_qs_collocate_density_mp_calculate_rho_elec__917_
> > _par_region0_2_110 ()
> >    at
> > /home/andy/build/cp2k/cp2k/makefiles/../src/qs_collocate_density.F:1163
> > #3  0x0000000002634763 in L_kmp_invoke_pass_parms ()
> > #4  0x00007fffffff53fc in ?? ()
> > #5  0x00007fffffff53c4 in ?? ()
> > #6  0x00007fffffff5380 in ?? ()
> > ...
> > ==========
> > 
> > The CPU is a Core i7. The arch file and the input that triggers the
> > segfault (almost immediately after start) are here:
> > 
> > http://marge.uochb.cas.cz/~marsalek/tmp/W3-H3O-min-global.tar.gz
> > http://marge.uochb.cas.cz/~marsalek/tmp/Linux-x86-64-intel.psmp
> > 
> > The versions used for the build are:
> > cp2k trunk checked out today
> > OpenMPI 1.5
> > Intel Compiler 11.1.073 and corresponding MKL
> > 
> > I understand that this might be difficult or impossible to reproduce,
> > but would be grateful for any suggestions as for how to try to resolve
> > this.
> > 
> > Thanks,
> > Ondrej
-- 
I force myself to contradict myself in order to avoid conforming to my own 
taste. -- Marcel Duchamp
Without Questions there are no Answers!
_____________________________________________________________________
Alin Marin ELENA
Advanced Molecular Simulation Research Laboratory  
School of Physics, University College Dublin
----  
Ardionsamblú Móilíneach Saotharlann Taighde
Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath
-----------------------------------------------------------------------------------
Address:
Room 318, UCD Engineering and Material Science Centre
University College Dublin
Belfield, Dublin 4, Ireland
-----------------------------------------------------------------------------------
http://alin.elenaworld.net
alin.... at ucdconnect.ie, alinm... at gmail.com
______________________________________________________________________