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
DFT single point crashes for large systems
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- Posts: 77
- 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
- Attachments
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- DALTON_MOLECULE.out
- (133.88 KiB) Downloaded 84 times
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- DALTON.out
- (12.24 KiB) Downloaded 102 times
- magnus
- Posts: 478
- 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
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.
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- Posts: 77
- 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
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)
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)
- magnus
- Posts: 478
- 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
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
-
- Posts: 77
- 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
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?
By the way, what was the wall time for first iteration and how many processors did you use?
- magnus
- Posts: 478
- 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
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.
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