Response stops for large systems

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Addiw7
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Response stops for large systems

Post by Addiw7 » 08 Mar 2019, 18:49

Dear All,

I want to do both OPA and TPA transition moment calculations for quite a large systems.
Already for a system of 3052 primitive and 2142 contracted basis functions either OPA or TPA calculations fail when first
RSPCTL microiteration starts. I get errors like this:

Segmentation fault
dalton.x finished with non-zero exit code: 139


Neither increasing .MAXRM help nor reducing number of excited states helps.

I attach my output. Could you give a clue about variable that should be increased? To investigate such a large molecule, I had
to change MAXWOP in infvar.h to 150000.
Attachments
output.log
(337.01 KiB) Downloaded 32 times

hjaaj
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Country: Denmark

Re: Response stops for large systems

Post by hjaaj » 10 Mar 2019, 23:09

Some questions:
1) does the stderr give a traceback?
2) same problem without .PEQM ?
3) you might try OPA with .PRINT of 15, this could give an indication of where in the code the segmentation faults happens ...

hjaaj
Posts: 317
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Response stops for large systems

Post by hjaaj » 10 Mar 2019, 23:11

PS. ".MAXRM" is for max reduced space, and with 15 roots the reduced space has dimension 15 in micro-iteration 1, so far below default .MAXRM.

Addiw7
Posts: 76
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: Response stops for large systems

Post by Addiw7 » 12 Mar 2019, 10:50

hjaaj wrote:
10 Mar 2019, 23:09
Some questions:
1) does the stderr give a traceback?
2) same problem without .PEQM ?
3) you might try OPA with .PRINT of 15, this could give an indication of where in the code the segmentation faults happens ...
1) No, it just says that there is 1 note in DALTON.out

2 and 3) I will check that.

Addiw7
Posts: 76
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: Response stops for large systems

Post by Addiw7 » 13 Mar 2019, 09:53

So,

2) the same problem without .PEQM

3) the output with .PRINT 15 does not really tell me much but maybe you can figure it out. I have deleted the Matrix < abs(phi_p) abs(phi_q) >
and Matrix < phi_p^2 phi_q^2 > outputs because they made the output too large.
Attachments
output-nomatrix.log
(340.27 KiB) Downloaded 26 times

hjaaj
Posts: 317
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Response stops for large systems

Post by hjaaj » 13 Mar 2019, 16:47

Hmm. Seems to abort in DFT integration. More questions:
1) does it work with 10 or 5 roots ?
2) does it work for a 64 bit integer build?

Addiw7
Posts: 76
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: Response stops for large systems

Post by Addiw7 » 28 Mar 2019, 10:38

hjaaj wrote:
13 Mar 2019, 16:47
1) does it work with 10 or 5 roots ?
2) does it work for a 64 bit integer build?
I'm sorry for not answering for two weeks.

1) No, it does not.

2) In this case, the calculations do not proceed beyond dispersion correction calculations.
I attach the DALTON.out file which gives information about errors in MPI during reading PE potential file (I guess).
Attachments
DALTON.out
(10.6 KiB) Downloaded 35 times

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