[CP2K:1840] Re: segmentation fault on a water example

[Fawzi Mohamed]

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
>>
>
> >