Siesta

DM is never reused!

Bug #1630849 reported by Chao Lian on 2016-10-06

This bug affects 2 people

	Status	Importance	Assigned to	Milestone
Siesta	Status tracked in Trunk
4.1	Fix Released	High	Nick Papior	Siesta 4.1-b2
Trunk	Fix Released	High	Nick Papior

Bug Description

DM.History.Depth is not even read in the siesta_option and always 0. Combined with the default value DM.AllowExtrapolation = true and DM.AllowReuse = true, in subroutine new_dm in m_new_dm.F90, the dminit is always true. Every MD step, the DM is reinitialized and never reused.

Version 4.1

See original description

Chao Lian (charleslian) on 2016-10-06

description:

updated

Revision history for this message

Nick Papior (nickpapior) wrote on 2016-10-06:

For which kind of MD calculations are you experiencing this?

Please note that DM_history_depth gets reset to another value in this routine:

subroutine get_allowed_history_depth

in m_new_dm.

Hence, e.g. for the Tests/sih the DM is reused after each MD-step. Although the number of steps can't be controlled.

The logic in the m_new_dm code is under revision and indeed the intent is that DM_history_depth can be set by the user.

Revision history for this message

Chao Lian (charleslian) wrote on 2016-10-06:

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?

Revision history for this message

Nick Papior (nickpapior) wrote on 2016-10-06: