Hi<br><br>Have you checked whether your program requires RAM more than available on your computer?<br><br>Santo<br><br><div class="gmail_quote">On Mon, Mar 9, 2009 at 11:03 AM, Fawzi Mohamed <span dir="ltr"><f...@gmx.ch></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
If you have problems with a regtest that the web shows should work,<br>
<a href="http://cp2k.berlios.de/regtest.html" target="_blank">http://cp2k.berlios.de/regtest.html</a><br>
that is normally a good indication that you miscompiled something.<br>
The problem is probably your compiler, or your libraries.<br>
<font color="#888888"><br>
Fawzi<br>
</font><div><div></div><div class="h5"><br>
On 9-mar-09, at 17:58, Marius Retegan wrote:<br>
<br>
> I've forgot to say that the older version worked, even though I've got<br>
> some strange results :-).<br>
><br>
> On Mon, Mar 9, 2009 at 5:48 PM, Marius Retegan<br>
> <<a href="mailto:marius.s...@gmail.com">marius.s...@gmail.com</a>> wrote:<br>
>> Hello,<br>
>><br>
>> I'm having some trouble running the cp2k/tests/QMMM/SE/regtest/<br>
>> water_3.inp test.<br>
>> With a version compiled this afternoon from CVS i get the following<br>
>> output (I posted only the beginning and the error message)<br>
>><br>
>> ==============================================================<br>
>> mretegan@fougeron has created process<br>
>> number 0 27382<br>
>><br>
>> **** **** ****** ** PROGRAM STARTED AT Mon Mar 9<br>
>> 17:41:14 2009<br>
>> ***** ** *** *** ** PROGRAM STARTED<br>
>> ON fougeron<br>
>> ** **** ****** PROGRAM STARTED<br>
>> BY mretegan<br>
>> ***** ** ** ** ** PROGRAM PROCESS<br>
>> ID 27382<br>
>> **** ** ******* ** PROGRAM STARTED IN /fougeron/home/mretegan/<br>
>> software/cp2k<br>
>> /tests/QMMM/SE/regtest<br>
>><br>
>> CP2K| version string: CP2K version 2.0.1<br>
>> (Development Version)<br>
>> CP2K| is freely available from <a href="http://cp2k.berlios.de/" target="_blank">http://cp2k.berlios.de/</a><br>
>> CP2K| Program compiled at Mon Mar 9<br>
>> 15:25:57 CET 2009<br>
>> CP2K| Program compiled<br>
>> on fougeron<br>
>> CP2K| Program compiled for<br>
>> Linux-ia64-intel<br>
>> CP2K| Last CVS<br>
>> entry /lib//<br>
>> CP2K| Input file<br>
>> name water_3.inp<br>
>> .<br>
>> .<br>
>> .<br>
>> ********************** begin of velocity initialization<br>
>> ***********************<br>
>> Initial<br>
>> Temperature<br>
>> 298.00 K<br>
>> COM velocity: 0.000000000000 0.000000000000<br>
>> 0.000000000000<br>
>> *********************** end of velocity initialization<br>
>> ************************<br>
>><br>
>><br>
>> Translating the system in order to center the QM fragment in the<br>
>> QM box.<br>
>> QMMM| Information on the QM/MM Electrostatic Potential:<br>
>><br>
>> DISTRIBUTION OF THE NEIGHBOR LISTS<br>
>><br>
>> Total number of particle pairs: 6<br>
>> Total number of matrix elements: 27<br>
>> Average number of particle pairs: 6<br>
>> Maximum number of particle pairs: 6<br>
>> Average number of matrix element: 27<br>
>> Maximum number of matrix elements: 27<br>
>><br>
>><br>
>> DISTRIBUTION OF THE OVERLAP<br>
>><br>
>> Number of non-zero blocks: 6<br>
>> Percentage non-zero blocks: 100.00<br>
>> Average number of blocks per CPU: 6<br>
>> Maximum number of blocks per CPU: 6<br>
>> Average number of matrix elements per CPU: 27<br>
>> Maximum number of matrix elements per CPU: 27<br>
>> QMMM| No QM/MM Electrostatic coupling. Just Mechanical Coupling!<br>
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>> Image PC Routine Line<br>
>> Source<br>
>> cp2k.sopt 400000000268CF50 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000002687C50 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 40000000000B7BF0 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000000065F50 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 40000000005A1CC0 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 400000000059F980 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 40000000021EB680 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000001890170 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 400000000010C3C0 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 40000000000FD220 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 400000000010BCE0 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000000401B40 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000000400220 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 400000000000FD70 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 400000000000D390 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000000008200 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 40000000000072C0 Unknown Unknown<br>
>> Unknown<br>
>> libc.so.6.1 2000000000555C50 Unknown Unknown<br>
>> Unknown<br>
>> cp2k.sopt 4000000000007000 Unknown Unknown<br>
>> Unknown<br>
>> ==============================================================<br>
>><br>
>> My first guess was that the program was miscompiled, and I've tried<br>
>> an<br>
>> older version compiled also from CVS on the 4 Feb 2009.<br>
>> ==============================================================<br>
>> mretegan@fougeron has created process<br>
>> number 0 27441<br>
>><br>
>> **** **** ****** ** PROGRAM STARTED AT Mon Mar 9<br>
>> 17:47:02 2009<br>
>> ***** ** *** *** ** PROGRAM STARTED<br>
>> ON fougeron<br>
>> ** **** ****** PROGRAM STARTED<br>
>> BY mretegan<br>
>> ***** ** ** ** ** PROGRAM PROCESS<br>
>> ID 27441<br>
>> **** ** ******* ** PROGRAM STARTED IN /fougeron/home/mretegan/<br>
>> software/cp2k<br>
>> /tests/QMMM/SE/regtest<br>
>><br>
>> CP2K| version string: CP2K version 2.0.1<br>
>> (Development Version)<br>
>> CP2K| is freely available from <a href="http://cp2k.berlios.de/" target="_blank">http://cp2k.berlios.de/</a><br>
>> CP2K| Program compiled at Mon Mar 9<br>
>> 17:07:32 CET 2009<br>
>> CP2K| Program compiled<br>
>> on fougeron<br>
>> CP2K| Program compiled for<br>
>> Linux-ia64-intel<br>
>> CP2K| Last CVS entry xray_diffraction.F/1.25/Wed Feb 4<br>
>> 08:44:19 2009<br>
>> CP2K| Input file<br>
>> name water_3.inp<br>
>> ==============================================================<br>
>> The same flags where used to compile both versions.<br>
>><br>
>> Does anybody have an idea on how to solve this?<br>
>><br>
>> Thanks,<br>
>> Marius<br>
>><br>
><br>
> ><br>
<br>
<br>
<br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br> <br>Dr. K. P. Santo<br>Post doctoral fellow<br>Department of Mechanical Engineering and<br>National Institute of Nano Technology<br>University of Alberta<br>
Edmonton, Canada<br><a href="http://www.cein.ualberta.ca/research/nint/theory-modeling-group/people/santo.html">http://www.cein.ualberta.ca/research/nint/theory-modeling-group/people/santo.html</a><br>