<div dir="ltr">Hi Iain, I just checked it, and it really was the cause. Thank you for this hint! I am not sure if I would ever have found that for myself... This is probably one of the most silly mistakes I ever made *lol* Thanks and best regards, Martin Am Mittwoch, 19. Februar 2014 16:03:05 UTC+1 schrieb IBethune:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Martin, I believe the cause is that the preprocessor define -D__PARALLEL is case sensitive and should be -D__parallel . Cheers - Iain -- Iain Bethune Project Manager, EPCC Email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="dGd-RAhNHA4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ibe...@epcc.ed.ac.uk</a> Twitter: @IainBethune Web: <a href="http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\46sa\75D\46sntz\0751\46usg\75AFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;">http://www2.epcc.ed.ac.uk/~ibethune Tel/Fax</a>: +44 (0)131 650 5201/6555 Mob: +44 (0)7598317015 Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ On 19 Feb 2014, at 14:35, M. Brehm <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="dGd-RAhNHA4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">brehmin...@googlemail.com</a>> wrote: > Hello, > > currently, I am trying to get a parallel CP2k to run on the cluster of my new institution. I have some experience in compiling MPI-parallelized CP2k. On some other clusters before (and on my local machine) it always worked fine. But now I am facing a problem, and am out of ideas how to solve it. Your suggestions are appreciated. > > The compilation itself works fine (GCC 4.7.1, OpenMPI, OpenBLAS, Scalapack, Libint, LibXC, FFTW3). Executing a single process via "mpirun cp2k.popt" also works fine. All regtests are passed. > > But if I specify "mpirun -np 2 cp2k.popt" (or more than 2), it seems that mpirun spawns independent CP2k processes, which do not see or know each other. All output is written multiple times to stdout, and CP2k says: "GLOBAL| Total number of message passing processes 1", which is wrong, because there are several processes. Then, of course, it crashes, because of this inconsistency. (The crash is "err=-300 sum of local cols not equal global colscp_fm_struct.F") > > I tried many things to fix this. Our cluster has the module system, so I loaded all different MPI distributions which were available (OpenMPI in several versions, MPICH2 in several versions, Intel MPI). The MPI versions match the compiler I am using (all compiled with GCC 4.7.1). The result is always exactly the same like described above. I also tried to compile an own version of OpenMPI, but still the result is the same. > > I wrote a small MPI test program, which just prints the number of total MPI processes on the screen. This works fine! Other MPI-parallelized programs are working as well. The Scalapack library has some test executables - those also run fine in parallel, and show a nice scaling behavior. This error only occurs in conjunction with CP2k. > > Do you have any hints on the cause for this error? Any help is appreciated. > > Best regards, > Martin > > P.S.: The makefile I used: > > CC = mpicc > CPP = > FC = mpif90 > LD = mpif90 > AR = ar -r > CPPFLAGS = > DFLAGS = -D__GFORTRAN -D__FFTSG -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__PARALLEL -D__BLACS -D__SCALAPACK > FCFLAGS = -O3 -march=native -ffast-math -funroll-loops -g -ffree-form -I/home/brehmm/CP2k/fftw_3.3.3/include $(DFLAGS) > LDFLAGS = $(FCFLAGS) -static-libgfortran > LIBS = libderiv.a libint.a -lstdc++ libfftw3.a libscalapack.a libopenblas.a libxc.a > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="dGd-RAhNHA4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="dGd-RAhNHA4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank" onmousedown="this.href='https://groups.google.com/groups/opt_out';return true;" onclick="this.href='https://groups.google.com/groups/opt_out';return true;">https://groups.google.com/groups/opt_out</a>. </blockquote></div>