Dear group! I am experiencing the following problem with pw.x. When I run a job on a single core with 8 processors, the calculation does not exceed the available RAM, i.e. it works. When I run the same job on two cores, the calculation crashes (mpierun: Forwarding signal 12 to job) [relevant log-parts see below]. However, I can compute this job on two cores with a smaller k-point sampling, hence I suspect that it has to do somehow with the memory demands/distribution. I am using the "Davidson iterative diagonalization" as a minimizer, with just settings for the thresholds (convergence, 1st iterative diagonalization). Can you please point me into the right direction? With thanks Yours Wolfgang --- Parallel version (MPI)
Number of processors in use: 16 R & G space division: proc/pool = 16 ... Subspace diagonalization in iterative solution of the eigenvalue problem: a parallel distributed memory algorithm will be used, eigenstates matrixes will be distributed block like on ortho sub-group = 4* 4 procs ... Planes per process (thick) : nr3 = 90 npp = 6 ncplane = 8100 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 6 339 18817 6 339 18817 92 2668 2 6 339 18817 6 339 18817 92 2668 3 6 339 18817 6 339 18817 92 2668 4 6 338 18812 6 338 18812 92 2668 5 6 338 18812 6 338 18812 93 2669 6 6 338 18812 6 338 18812 93 2669 7 6 338 18812 6 338 18812 93 2669 8 6 338 18812 6 338 18812 93 2669 9 6 338 18812 6 338 18812 93 2669 10 6 338 18812 6 338 18812 93 2669 11 5 339 18817 5 339 18817 93 2669 12 5 339 18815 5 339 18815 93 2669 13 5 339 18815 5 339 18815 93 2669 14 5 339 18815 5 339 18815 92 2666 15 5 339 18815 5 339 18815 92 2666 16 5 339 18815 5 339 18815 92 2666 tot 90 5417 301027 90 5417 301027 1481 42691 ... G cutoff = 1729.8995 ( 301027 G-vectors) FFT grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.63 Mb ( 2373, 128) NL pseudopotentials 9.12 Mb ( 2373, 252) Each V/rho on FFT grid 1.48 Mb ( 48600, 2) Each G-vector array 0.14 Mb ( 18817) G-vector shells 0.01 Mb ( 1370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.54 Mb ( 2373, 512) Each subspace H/S matrix 4.00 Mb ( 512, 512) Each <psi_i|beta_j> matrix 0.49 Mb ( 252, 128) Arrays for rho mixing 5.93 Mb ( 48600, 8) Initial potential from superposition of free atoms 16 total processes killed (some possibly by mpirun during cleanup) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100531/7c9a054e/attachment.htm
