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Benzene Dimer

This benchmark is used to test the code's performance on larger molecular systems and its parallel scaling efficiency.

System

  • System: Two benzene molecules (C₆H₆) in a stacked configuration.
  • Electrons: 84 valence electrons (with ECPs).

Workflow

  1. MPI Setup: Run with varying numbers of MPI tasks (e.g., 1, 2, 4, 8 nodes).
  2. Performance: Measure the time per block (time/blk in output).
  3. Scaling: The speedup should be nearly linear with the number of cores.

Note

Ensure that vmc_nconf (walkers per core) is kept constant or adjusted appropriately for strong/weak scaling tests.