[CP2K:3303] regression?

[Urban Borštnik]

Hi,

On Sat, 2011-06-18 at 16:31 +0100, Alin Marin Elena wrote:
> 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). 

Is this with the MPT MPI library?

Cheers,
Urban

> 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 Bor�tnik 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