Hi Have you checked whether your program requires RAM more than available on your computer? Santo <div class="gmail_quote">On Mon, Mar 9, 2009 at 11:03 AM, Fawzi Mohamed <f...@gmx.ch> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> If you have problems with a regtest that the web shows should work, <a href="http://cp2k.berlios.de/regtest.html" target="_blank">http://cp2k.berlios.de/regtest.html</a> that is normally a good indication that you miscompiled something. The problem is probably your compiler, or your libraries. Fawzi <div><div></div><div class="h5"> 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 > <<a href="mailto:marius.s...@gmail.com">marius.s...@gmail.com</a>> 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@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 <a href="http://cp2k.berlios.de/" target="_blank">http://cp2k.berlios.de/</a> >> 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@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 <a href="http://cp2k.berlios.de/" target="_blank">http://cp2k.berlios.de/</a> >> 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 >> > > > </div></div></blockquote></div> -- Dr. K. P. Santo Post doctoral fellow Department of Mechanical Engineering and National Institute of Nano Technology University of Alberta Edmonton, Canada <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>