regression?

Alin Marin Elena alinm... at gmail.com
Fri Jun 17 21:32:40 CEST 2011


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
  ______________________________________________________________________
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hftests.tar.bz2
Type: application/x-bzip-compressed-tar
Size: 571817 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20110617/cf4ca00f/attachment.bin>
-------------- next part --------------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More information about the CP2K-user mailing list