David Farrell wrote: > 432 atoms (960 electrons) on 1024, 4096, 8192 procs > 576 atoms (1280 electrons) on 1024, 2048, 4096 procs > 864 atoms (1920 electrons) on 1024, 2048, 4096 procs
I recently run a test (with CP) of 838 atoms and 2311 electrons on as little as 64 processors (and I think it would also fit into 32 processors). 8192 processors for 432 atoms is way off mark, unless you can use other parallelization levels. > - ndiag > 1 doesn't work in any case is pointing toward the idea that > the parallel orthogonalization isn't working. last time I tried on a BG, it was working (after I fixed a problem, which was on the BG side, not on Q-E side). Please provide a test job (the smaller you have, of course) Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
