DFT single point crashes for large systems

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
Addiw7
Posts: 59
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 25 times
DALTON.out
(12.24 KiB) Downloaded 33 times

User avatar
magnus
Posts: 438
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

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: 59
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)

User avatar
magnus
Posts: 438
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: DFT single point crashes for large systems

Post by magnus » 20 Aug 2018, 19:56

This may not be relevant anymore but there are two possible issues with your setup:
  • MXQM3 in include/qm3.h should have the same value as MXCENT_QM in include/mxcent.h
  • using a lower threshold for numerical linear dependency
I was able to get past the first iteration by fixing these two points though I was also using a newer version of Dalton.

Addiw7
Posts: 59
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 » 27 Aug 2018, 15:43

Thank you for time to check that. I will also give it a try after I recompile Dalton 2016.2 that I got.

By the way, what was the wall time for first iteration and how many processors did you use?

User avatar
magnus
Posts: 438
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: DFT single point crashes for large systems

Post by magnus » 04 Sep 2018, 10:59

Unfortunately I deleted the files after verification and never checked the timings. I believe it was several hours using probably 12 nodes with 24 MPI processes per node.

Post Reply

Who is online

Users browsing this forum: No registered users and 4 guests