segmentation fault on a water example

[Marius Retegan]

I've forgot to say that the older version worked, even though I've got
some strange results  :-).

On Mon, Mar 9, 2009 at 5:48 PM, Marius Retegan
<marius.s... at gmail.com> wrote:
> Hello,
>
> I'm having some trouble running the cp2k/tests/QMMM/SE/regtest/water_3.inp test.
> With a version compiled this afternoon from CVS i get the following
> output (I posted only the beginning and the error message)
>
> ==============================================================
>  mretegan at fougeron has created process number                        0     27382
>
>  **** **** ******  **  PROGRAM STARTED AT              Mon Mar  9 17:41:14 2009
>  ***** ** ***  *** **   PROGRAM STARTED ON                              fougeron
>  **    ****   ******    PROGRAM STARTED BY                              mretegan
>  ***** **    ** ** **   PROGRAM PROCESS ID                                 27382
>  **** **  *******  **  PROGRAM STARTED IN /fougeron/home/mretegan/software/cp2k
>                                           /tests/QMMM/SE/regtest
>
>  CP2K| version string:                  CP2K version 2.0.1 (Development Version)
>  CP2K| is freely available from                          http://cp2k.berlios.de/
>  CP2K| Program compiled at                          Mon Mar  9 15:25:57 CET 2009
>  CP2K| Program compiled on                                              fougeron
>  CP2K| Program compiled for                                     Linux-ia64-intel
>  CP2K| Last CVS entry                                                     /lib//
>  CP2K| Input file name                                               water_3.inp
> .
> .
> .
>  ********************** begin of velocity initialization ***********************
>  Initial Temperature                                                    298.00 K
>  COM velocity:            0.000000000000      0.000000000000      0.000000000000
>  *********************** end of velocity initialization ************************
>
>
>  Translating the system in order to center the QM fragment in the QM box.
>  QMMM| Information on the QM/MM Electrostatic Potential:
>
>  DISTRIBUTION OF THE NEIGHBOR LISTS
>
>  Total number of particle pairs:                            6
>  Total number of matrix elements:                          27
>  Average number of particle pairs:                          6
>  Maximum number of particle pairs:                          6
>  Average number of matrix element:                         27
>  Maximum number of matrix elements:                        27
>
>
>  DISTRIBUTION OF THE OVERLAP
>
>  Number  of non-zero blocks:                                6
>  Percentage non-zero blocks:                           100.00
>  Average number of blocks per CPU:                          6
>  Maximum number of blocks per CPU:                          6
>  Average number of matrix elements per CPU:                27
>  Maximum number of matrix elements per CPU:                27
>  QMMM| No QM/MM Electrostatic coupling. Just Mechanical Coupling!
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> cp2k.sopt          400000000268CF50  Unknown               Unknown  Unknown
> cp2k.sopt          4000000002687C50  Unknown               Unknown  Unknown
> cp2k.sopt          40000000000B7BF0  Unknown               Unknown  Unknown
> cp2k.sopt          4000000000065F50  Unknown               Unknown  Unknown
> cp2k.sopt          40000000005A1CC0  Unknown               Unknown  Unknown
> cp2k.sopt          400000000059F980  Unknown               Unknown  Unknown
> cp2k.sopt          40000000021EB680  Unknown               Unknown  Unknown
> cp2k.sopt          4000000001890170  Unknown               Unknown  Unknown
> cp2k.sopt          400000000010C3C0  Unknown               Unknown  Unknown
> cp2k.sopt          40000000000FD220  Unknown               Unknown  Unknown
> cp2k.sopt          400000000010BCE0  Unknown               Unknown  Unknown
> cp2k.sopt          4000000000401B40  Unknown               Unknown  Unknown
> cp2k.sopt          4000000000400220  Unknown               Unknown  Unknown
> cp2k.sopt          400000000000FD70  Unknown               Unknown  Unknown
> cp2k.sopt          400000000000D390  Unknown               Unknown  Unknown
> cp2k.sopt          4000000000008200  Unknown               Unknown  Unknown
> cp2k.sopt          40000000000072C0  Unknown               Unknown  Unknown
> libc.so.6.1        2000000000555C50  Unknown               Unknown  Unknown
> cp2k.sopt          4000000000007000  Unknown               Unknown  Unknown
> ==============================================================
>
> My first guess was that the program was miscompiled, and I've tried an
> older version compiled also from CVS on the 4 Feb 2009.
> ==============================================================
>  mretegan at fougeron has created process number                        0     27441
>
>  **** **** ******  **  PROGRAM STARTED AT              Mon Mar  9 17:47:02 2009
>  ***** ** ***  *** **   PROGRAM STARTED ON                              fougeron
>  **    ****   ******    PROGRAM STARTED BY                              mretegan
>  ***** **    ** ** **   PROGRAM PROCESS ID                                 27441
>  **** **  *******  **  PROGRAM STARTED IN /fougeron/home/mretegan/software/cp2k
>                                           /tests/QMMM/SE/regtest
>
>  CP2K| version string:                  CP2K version 2.0.1 (Development Version)
>  CP2K| is freely available from                          http://cp2k.berlios.de/
>  CP2K| Program compiled at                          Mon Mar  9 17:07:32 CET 2009
>  CP2K| Program compiled on                                              fougeron
>  CP2K| Program compiled for                                     Linux-ia64-intel
>  CP2K| Last CVS entry           xray_diffraction.F/1.25/Wed Feb  4 08:44:19 2009
>  CP2K| Input file name                                               water_3.inp
>  ==============================================================
> The same flags where used to compile both versions.
>
> Does anybody have an idea on how to solve this?
>
> Thanks,
> Marius
>