Hi Urban, Brief reply 'cause I didn't want to leave this post incomplete. The code kept crashing when calling one of the cp_dbcsr_mult_ routines. Yet, to save your time and mine I decided to install GNU compilers from the 4.4.0 dist. That worked, as now my serial and || exes run just fine (they have passed several of the tests provided). I'm aware this is not a clean-cut solution but I had to be pragmatic to keep moving forward. Help very appreciated, Carlos <div class="gmail_quote">On Fri, May 20, 2011 at 3:17 PM, Urban Borštnik <<a href="mailto:urban.b...@gmail.com">urban.b...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi Carlos, One very quick to find out where your executable gets stuck--since it is completely non-parallel--is to run it through gdb. First, recompile with the "-g" option to get debugging symbols in the executable. Then run "gdb /path/to/cp2k/cp2k.sopt -i input.inp" with the appropriate path & input filename. When it gets stuck, simply press Ctrl-C and it should print a stack trace (or type in "bt" to get it). Try it several times to see if it always hangs at the same point. Then let us know where it gets stuck. Another option is to turn on tracing by adding "TRACE ON" to the GLOBAL section of the input file. Cheers, Urban <div><div></div><div class="h5"> On Fri, 2011-05-20 at 14:28 -0400, Carlos Campana wrote: > Hello CP2Kers, > Been recently driven to use CP2K given its possibilities. Managed to > compile a simple serial version using gnu compilers. See below for gcc > version. > > >gfortran -v > >Using built-in specs. > >COLLECT_GCC=./gfortran > >COLLECT_LTO_WRAPPER=/home/ccampana/Install/GNU-GCC-dist/GCC-install/libexec/gcc/x86_64-unknown-linux-gnu/4.6.0/lto-wrapper > >Target: x86_64-unknown-linux-gnu > >Configured with: ../dist/configure > --prefix=/home/ccampana/Install/GNU-GCC-dist/GCC-install > --with-gmp=/home/ccampana/Install/GNU-GCC-dist/GMP > >--with-mpc=/home/ccampana/Install/GNU-GCC-dist/MPC > --with-ppl=/home/ccampana/Install/GNU-GCC-dist/PPL > --with-mpfr=/home/ccampana/Install/GNU-GCC-dist/MPFR > >--with-cloog=/home/ccampana/Install/GNU-GCC-dist/CLOOG > --enable-cloog-backend=isl --enable-languages=c,c++,fortran > >Thread model: posix > >gcc version 4.6.0 20110301 (experimental) (GCC) > > My building file is attached here ( Linux-x86-64-gfortran_ccc.sopt ). > Very basic built. > A first simple test (H2O-MOs.inp) went fine. Yet, as soon as I try to > print the molecular orbitals to a cube file by uncommenting the > MO_CUBES section within H2O-MOs.inp the exe fails/hangs indefinitely. > See log file. I have used the same compiler for the blas and lapack. > Miscompiled exe with gfortran? > Has anyone ran into similar problems. Hints/recommendations? > Thanks, > Carlos > > > > > > > </div></div>> -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to cp2k > +<a href="mailto:unsub...@googlegroups.com">unsub...@googlegroups.com</a>. > For more options, visit this group at > <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>