[CP2K:4964] Problem with MPI and CP2k

[M. Brehm]

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:
>
> 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 
>
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>
>
>
> On 19 Feb 2014, at 14:35, M. Brehm <brehm... at googlemail.com<javascript:>> 
> 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 
> > 
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