Yes, I changed it recently: https://gitlab.com/QEF/q-e/-/commit/334e70c7c6c61f5a16fc5d9027fed52bcf0ffdcf I was fed up with automated tests crashing if k-point parallelization was used.
Paolo On Wed, May 20, 2020 at 10:54 AM Lorenzo Paulatto <paul...@gmail.com> wrote: > You are right, in the sense that now the code just writes > "suboptimal parallelization: some nodes have no k-points" > I'm quite sure I remember the code stopping because it was run with more > pools than k-points, was this changed recently, Paolo? > > > On 5/20/20 10:34 AM, M.J. Hutcheon wrote: > > Dear Lorenzo, > > > >> I'm quite sure that the pw code stops if you try to run with more > >> pools than k-points ! > >> > > This doesn't seem to be the case? I ran a vc-relax and an scf (attached > > output) with these (terrible) parallelism settings, and they ran just > fine. > > > > Best, > > > > Michael > > > > > > On 2020-05-20 09:25, Lorenzo Paulatto wrote: > > > >>> While I am quite sure that such a wasteful parallelization works > >>> anyway for the self-consistent code, > >> > >> I'm quite sure that the pw code stops if you try to run with more > >> pools than k-points ! > >> > >>> I am not equally sure it will for the phonon code. > >> > >> If the ph code does not stop in this case, I'm confident it will not > >> work properly! > >> > >> cheers > >> > >>> It isn't presumably difficult to fix it, but I would move to a more > >>> sensible parallelization. For 20 k points and 32 processors, I would > >>> try 4 pools of 8 processors (mpirun -np 32 > >>> ph.x -nk 4 ...) > >>> Paolo > >>> > >>> On Tue, May 19, 2020 at 2:12 PM M.J. Hutcheon <mjh...@cam.ac.uk > >>> <mailto:mjh...@cam.ac.uk> <mailto:mjh...@cam.ac.uk > >>> <mailto:mjh...@cam.ac.uk>>> wrote: > >>> > >>> Dear QE users/developers, > >>> > >>> Following from the previous request, I've changed to a newer MPI > >>> > library which gives a little more error information, specifically it > >>> does now crash with the following message: > >>> > >>> An error occurred in MPI_Allreduce > >>> eported by process [1564540929,0] > >>> on communicator MPI COMMUNICATOR 6 SPLIT FROM 3 > >>> MPI_ERR_TRUNCATE: message truncated > >>> > MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, > >>> and potentially your MPI job) > >>> > >>> It appears that this is thrown at the end of a self-consistent DFPT > >>> calculation (see the attached output file - it appears the final > >>> iteration has converged). I'm using the development version of QE, > >>> so I suspect that the error arises from somewhere inside > >>> https://gitlab.com/QEF/q-e/-/blob/develop/PHonon/PH/solve_linter.f90. > >>> > >>> I don't really know how to debug/workaround this further, any > >>> ideas/suggestions would be most welcome. > >>> > >>> Best, > >>> > >>> Michael Hutcheon > >>> > >>> TCM group, University of Cambridge > >>> > >>> > >>> > >>> On 2020-05-12 13:29, M.J. Hutcheon wrote: > >>> > >>>> Dear QE users/developers, > >>>> > >>>> I am running an electron-phonon coupling calculation at the gamma > >>>> point for a large unit cell Calcium-Hydride (Output file > >>>> attached). The calculation appears to get stuck during the DFPT > >>>> stage. It does not crash, or produce any error files/output of any > >>>> sort, or run out of walltime, but the calculation does not > >>>> progress either. I have tried different parameter sets (k-point > >>>> grids + cutoffs), which changes the representation where the > >>>> calculation gets stuck, but it still gets stuck. I don't really > >>>> know what to try next, short of compiling QE in debug mode and > >>>> running under a debugger to see where it gets stuck. Any ideas > >>>> before I head down this laborious route? > >>>> > >>>> Many thanks, > >>>> > >>>> Michael Hutcheon > >>>> > >>>> TCM group, University of Cambridge > >>>> > >>> > >>> _______________________________________________ > >>> Quantum ESPRESSO is supported by MaX > >>> (www.max-centre.eu/quantum-espresso > >>> <http://www.max-centre.eu/quantum-espresso> > >>> <http://www.max-centre.eu/quantum-espresso>) > >>> users mailing list users@lists.quantum-espresso.org > >>> <mailto:users@lists.quantum-espresso.org> > >>> <mailto:users@lists.quantum-espresso.org > >>> <mailto:users@lists.quantum-espresso.org>> > >>> https://lists.quantum-espresso.org/mailman/listinfo/users > >>> > >>> > >>> > >>> -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >>> Phone +39-0432-558216, fax +39-0432-558222 > >>> > >>> > >>> _______________________________________________ > >>> Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso > >>> <http://www.max-centre.eu/quantum-espresso>) > >>> users mailing list users@lists.quantum-espresso.org > >>> <mailto:users@lists.quantum-espresso.org> > >>> https://lists.quantum-espresso.org/mailman/listinfo/users > >>> > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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