regression?

[Alin Marin Elena]

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






-- 
 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

  -----------------------------------------------------------------------------------
  http://alin.elenaworld.net
  ______________________________________________________________________
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