[CP2K:3300] regression?

[Alin Marin Elena]

Hi Urban,

I have got it running, thank you!
Using openmpi instead of mpt seems to have done the trick... for both gcc 
4.5.1 and intel 2011.1.107

Cause you mentioned bounds checking before... 
when using the intel compilers both 2011.1.107 and 2011.4.191 it fails
with some backtrace of the form (for this example). 

forrtl: severe (408): fort: (2): Subscript #1 of the array RECV_META has value 
1 which is greater than the upper bound of 0

Image              PC                Routine            Line        Source             
cp2k.p0            000000000897FCEA  Unknown               Unknown  Unknown
cp2k.p0            000000000897E865  Unknown               Unknown  Unknown
cp2k.p0            0000000008920C96  Unknown               Unknown  Unknown
cp2k.p0            00000000088D5005  Unknown               Unknown  Unknown
cp2k.p0            00000000088D5459  Unknown               Unknown  Unknown
cp2k.p0            000000000828160F  dbcsr_transformat        2771  
dbcsr_transformations.F
cp2k.p0            0000000000429E94  cp_dbcsr_interfac         644  
cp_dbcsr_interface.F
cp2k.p0            00000000038C28C8  cp_dbcsr_operatio        2170  
cp_dbcsr_operations.F
cp2k.p0            0000000003891D09  cp_dbcsr_operatio         640  
cp_dbcsr_operations.F
cp2k.p0            000000000584BA56  qs_initial_guess_         493  
qs_initial_guess.F
cp2k.p0            00000000017EB7BC  qs_scf_mp_scf_env        2264  qs_scf.F
cp2k.p0            00000000017D857C  qs_scf_mp_init_sc        1791  qs_scf.F
cp2k.p0            00000000017B2DEC  qs_scf_mp_scf_            366  qs_scf.F
cp2k.p0            0000000001097D60  qs_energy_mp_qs_e         224  
qs_energy.F
cp2k.p0            0000000001095561  qs_energy_mp_qs_e         115  
qs_energy.F
cp2k.p0            00000000010D16B6  qs_force_mp_qs_fo         227  qs_force.F
cp2k.p0            000000000062FCEF  force_env_methods         219  
force_env_methods.F
cp2k.p0            0000000000413642  cp2k_runs_mp_cp2k         331  
cp2k_runs.F
cp2k.p0            00000000004271E7  cp2k_runs_mp_run_        1115  
cp2k_runs.F
cp2k.p0            000000000040EEE4  MAIN__                    291  cp2k.F
cp2k.p0            000000000040BCAC  Unknown               Unknown  Unknown
libc.so.6          00007F07F4EBFBC6  Unknown               Unknown  Unknown
cp2k.p0            000000000040BBA9  Unknown               Unknown  Unknown


any ideas?

regards,

Alin

On Fri 17 Jun 2011 22:55:50 Urban Borštnik 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
-- 
 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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