DFT single point crashes for large systems

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Addiw7
Posts: 58
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

DFT single point crashes for large systems

Post by Addiw7 » 10 Aug 2018, 11:23

Dear Dalton Users,

I am performing single-point CAM-B3LYP-D3BJ/aug-cc-pVDZ calculations for large system (421 atoms, 1336 electrons) and I can't see a good
reason my calculations suddenly crash. I attach both outputs. These calculations were restarted using SIRIUS.RST file created after one
SCF optimization step.

This is not a memory issue as used resources are much less than available.

Best wishes,
Dawid
Attachments
DALTON_MOLECULE.out
(133.88 KiB) Downloaded 6 times
DALTON.out
(12.24 KiB) Downloaded 6 times

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magnus
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First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
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Re: DFT single point crashes for large systems

Post by magnus » 10 Aug 2018, 14:14

I suggest that you first update to the latest release (https://gitlab.com/dalton/dalton/tree/release/2016). I assume you had to change some parameters, e.g., in DALTON/include/maxorb.h? If that is the case, you should also provide those changes.

Addiw7
Posts: 58
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: DFT single point crashes for large systems

Post by Addiw7 » 10 Aug 2018, 15:55

Yes, I had to change some parameters in maxorb.h and infvar.h.

In maxorb.h I set


PARAMETER (MXSHEL = 8000, MXPRIM = 80000 )
PARAMETER (MXCORB = 10000, MXORBT = MXCORB*(MXCORB + 1)/2 )
PARAMETER (MAXOCC = 8000)
PARAMETER (MXCORB_CC = 3000 )

and in infvar.h

PARAMETER ( MAXWOP = 5000000 ) which is ten times larger than original value.

and in mxcent.h
PARAMETER (MXCENT_QM = 800, MXCENT = 800, MXCOOR = 3*MXCENT)

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