segmentation fault on a water example

[Marius Retegan]

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