Siesta

  1. Bug #1630849
  2. Comment #2

Comment 2 for bug 1630849

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Chao Lian (charleslian) wrote :

Yes, it works for CG but my case is Verlet MD, because DM.AllowExtrapolation = false by default in CG but true in MD. It can be fixed by set DM.AllowExtrapolation = false manually, but still quite weird not to reuse DM in MD, right?