[CP2K:1843] Re: segmentation fault on a water example

[Santo K. P.]

Hi

Have you checked whether your program requires RAM more than available on
your computer?

Santo

On Mon, Mar 9, 2009 at 11:03 AM, Fawzi Mohamed <fa... at gmx.ch> wrote:

>
> If you have problems with a regtest that the web shows should work,
>        http://cp2k.berlios.de/regtest.html
> that is normally a good indication that you miscompiled something.
> The problem is probably your compiler, or your libraries.
>
> Fawzi
>
> On 9-mar-09, at 17:58, Marius Retegan wrote:
>
> > 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
> >>
> >
> > >
>
>
> >
>


-- 

Dr. K. P. Santo
Post doctoral fellow
Department of Mechanical Engineering and
National Institute of  Nano Technology
University of Alberta
Edmonton, Canada
http://www.cein.ualberta.ca/research/nint/theory-modeling-group/people/santo.html
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