lanl / qmd-progress

PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
https://qmd-progress.readthedocs.io/
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Two-level model example generates a STOP #294

Open finkeljos opened 3 months ago

finkeljos commented 3 months ago

Describe the bug BML generates an unknown matrix type STOP

To Reproduce Steps to reproduce the behavior:

  1. Build two-level model in the examples folder.
  2. set NOrbs=1000 in input file
  3. Run the example

Output I get the following BML error:

ham_bml 0.000 0.000 -1.000 0.000 -0.135 0.000 -0.018 0.000 -0.002 0.000 0.000 0.000 0.000 -1.000 0.000 -0.135 0.000 -0.018 0.000 -0.002 -1.000 0.000 0.000 0.000 -1.000 0.000 -0.135 0.000 -0.018 0.000 0.000 -1.000 0.000 0.000 0.000 -1.000 0.000 -0.135 0.000 -0.018 -0.135 0.000 -1.000 0.000 0.000 0.000 -1.000 0.000 -0.135 0.000 0.000 -0.135 0.000 -1.000 0.000 0.000 0.000 -1.000 0.000 -0.135 -0.018 0.000 -0.135 0.000 -1.000 0.000 0.000 0.000 -1.000 0.000 0.000 -0.018 0.000 -0.135 0.000 -1.000 0.000 0.000 0.000 -1.000 -0.002 0.000 -0.018 0.000 -0.135 0.000 -1.000 0.000 0.000 0.000 0.000 -0.002 0.000 -0.018 0.000 -0.135 0.000 -1.000 0.000 0.000 Sparsity Ham= 0.98799999999999999
prg_build_density_T0: BML_DMODE_SEQUENTIAL STOP Unknown matrix type in bml_get_deep_type

Desktop (please complete the following information): LANL Chicoma cluster. Loaded the modules:

module load gcc/10.3.0 cuda/11.6 cmake