Folks,
I think I encountered this before... If an optimisation or dynamics calculation
runs for 500 steps, it often (always?) fails with the following lines:
=====================
Folding of H and S is implicitly performed
New_DM. Step: 499
Re-using DM from previous geometry...
Extrapolating Density Matrix...
Density Matrix sparsity pattern changed.
rank 24 in job 1 wardlaw63_48676 caused collective abort of all ranks
=====================
Is something reset or recalculated in the 500th step that breaks if the geometry
has changed? Can I prevent that?
Cheers,
Herbert
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Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
