[CP2K:3300] regression?

[Alin Marin Elena]

Hi Urban,

Thank you very much for your answer!
I have tried with gcc 4.5.1 all the rest of the environment the
same... and I still get the same problem.
What is your environment please?
I will did not manage to get a backtrace yet... as the segfault seems
to be somewhere in an external library... I will try later with a -O0
-g -fcheck=all -ftraceback...

regards,
Alin


On 17 June 2011 21:55, Urban Borštnik <urban.b... at gmail.com> wrote:
> Dear Alin,
>
> I ran your input with a gfortran-compiled version of the latest cvs (the
> 2.2 development branch) with 24 and 48 processes and could not reproduce
> a crash (with bounds checking).
>
> The first thing I would try is to either reduce the optimization level
> for all files or selectively for "distribution_1d_types" and
> "distribution_methods.F" (in the same way as for "graphcon.F"--take a
> look at your arch file).
>
> The other thing is to get a stack trace to see where the segmentation
> fault occurs...
>
> Cheers,
> Urban
>
> On Fri, 2011-06-17 at 20:32 +0100, Alin Marin Elena wrote:
>> Hi All,
>>
>> I have just compiled cp2k, the last cvs and I discovered a very strange
>> behaviour...
>> I have a small system, 23 atoms and I want to perform some simple DFT
>> calculation. I try to run it in parallel.
>> If I use 12 cores I get my numbers... (HF12good)
>> If I use 24 cores I get a segmentation fault... (HF24broken)
>> If I use 23 cores I get my numbers... (HF23good)
>>
>> When I use an older version of cp2k few months...
>> If I use 24 cores I get my numbers... (HF24good)
>>
>> for all the successfull runs I got the same energy
>> alin at stokes2:~/playground/alin> grep "ENERGY| " HF*good/HF.out
>> HF12good/HF.out: ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> -146.062369186077234
>> HF23good/HF.out: ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> -146.062369186076523
>> HF24good/HF.out: ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> -146.062369186077234
>>
>> Inputs and outputs for all tests can be found in the attachement (or link,if
>> the list rejects it)... to make the attach smaller I removed the .cube files.
>> https://rapidshare.com/files/1317606759/hftests.tar.bz2
>>
>> All the binaries are compiled with the same settings compilers and libs
>> alin at stokes2:~/playground/alin/HF24broken> module list
>> Currently Loaded Modulefiles:
>>   1) intel-mkl/10.2.6.038   2) intel-fc/2011.1.107    3) intel-cc/2011.1.107
>> 4) mpt/2.01 (sgi mpi implementation)
>>
>> alin at stokes2:~/playground/cp2k> cat arch/stokes-intel.popt
>> # this works on my setup on abbaton and baphomet
>> # intel toolchain/mkl/openmpi... parallel threaded and optimised
>> #
>> #
>> CC       = icc
>> CPP      =
>> FC       = ifort
>> LD       = ifort
>> AR       = ar -r
>> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTMKL
>> -I$(MPI_ROOT)/include
>> CPPFLAGS =
>> FCFLAGS  = $(DFLAGS)  -O3 -xSSE4.2 -heap-arrays  -fpp -free
>> FCFLAGS2 = $(DFLAGS)  -O1  -heap-arrays  -fpp -free
>> LDFLAGS  = $(FCFLAGS) -L{$MKLROOT}/lib/em64t
>> LIBS     = -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -
>> lmkl_blacs_sgimpt_lp64 -lmpi
>>
>> OBJECTS_ARCHITECTURE = machine_intel.o
>>
>>
>> graphcon.o: graphcon.F
>>         $(FC) -c $(FCFLAGS2) $<
>>
>>
>>
>> Any suggestion much appreciated,
>>
>> regards,
>>
>> Alin
>>
>>
>>
>>
>>
>>
>
>
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