Problem during Three-photon absorption

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
varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Problem during Three-photon absorption

Post by varuniitr » 26 Feb 2015, 07:01

Dear DALTON Users,
I am running job for 3PA calculation. I have problem with no of spheres in one file and other problem which I am unable to recognize. Please see the incomplete outputs attached herewith. Thanks in Advance.
Last edited by varuniitr on 18 Mar 2015, 12:37, edited 1 time in total.

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Problem during Three-photon absorption

Post by taylor » 27 Feb 2015, 09:54

I must say, without wanting to sound as though I'm criticizing, the code seems to be telling you exactly what the problem is, in both cases.

In the first case, the code says there are too many spheres, and says MXSP must be increased. All of these sorts of parameters are defined in header files, and a grep in the DALTON/include directory (or, for that matter, a recursive grep from the top of the source tree) would show you that MXSP is defined in include/pcmdef.h and this is where it can be redefined larger. Note that I know less than nothing about PCM calculations, so whether this is a good idea is a separate question and I'd defer to the experts on this. But the code is telling you what to do, and as I say it seems a simple matter to do it.

In the case of your calculation that aborts in the response part, I have to say again I think the messages from Dalton are crystal-clear. The code tells you that the response equations have not converged in the default number of iterations. It then tells you it is aborting, because the "response vector" on file is not converged. It is difficult for me to see how the code could be more explicit here! The response calculation did not converge, so the result is not usable! Presumably for your calculation you need to increase the number of iterations when solving the response equations. This has been discussed many, many times on this forum (.MAXRED is your friend here, I think).

I would be genuinely interested to know why you think the messages printed by the program in your two cases are unclear or confusing. The Dalton developers are keen to make things as friendly and clear to users as possible, but we are certainly willing to listen to feedback on this.

Best regards
Pete

Joanna
Posts: 116
Joined: 27 Aug 2013, 16:38
First name(s): Joanna
Last name(s): Kauczor
Affiliation: Helsinki
Country: Finland

Re: Problem during Three-photon absorption

Post by Joanna » 27 Feb 2015, 10:05

It is actually .MAX IT, under *CUBIC, as stated very well in the Manual, section 30.1.7, p. 367

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Problem during Three-photon absorption

Post by taylor » 27 Feb 2015, 10:09

Shit, well, I thought it was the usual response equation option, but then I've never run 3PA, he said defensively...

Best regards
Pete

Joanna
Posts: 116
Joined: 27 Aug 2013, 16:38
First name(s): Joanna
Last name(s): Kauczor
Affiliation: Helsinki
Country: Finland

Re: Problem during Three-photon absorption

Post by Joanna » 27 Feb 2015, 10:50

Just for the record:
increasing .MAXRED which in DALTON Response is .MAXRM under *RESPONSE is increasing the maximum size of the reduced space in which the response equation is solved (it is possible that it is smart enough to increase the maximum number of iterations as well, but I do not think so).

I have no doubts, Peter, that if it was you who encountered this problem, you would have checked in the manual where it is properly described in section 30.1.1, p. 351.

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Problem during Three-photon absorption

Post by taylor » 27 Feb 2015, 10:58

Yes, I should have just made the general statement and not got clever with the input options from memory... I myself rarely run response calculations and I can't remember the last time I ran cubic response, so I should have been less explicit. That said, Joanna: you're right --- I would have looked in the manual...

Best regards
Pete

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Problem during Three-photon absorption

Post by varuniitr » 02 Mar 2015, 12:14

taylor wrote:
I would be genuinely interested to know why you think the messages printed by the program in your two cases are unclear or confusing. The Dalton developers are keen to make things as friendly and clear to users as possible, but we are certainly willing to listen to feedback on this.
Pete
Respected Sir,
The messages printed by program are very clear. But, my problem was to know that how to act accordingly, as I am new to DALTON. I really Thank to developers for helping us to run programs. I will work out on whatever you have said in answers. Again Thank you for such a usable responses.

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Problem during Three-photon absorption

Post by varuniitr » 15 Mar 2015, 16:59

Hello Sir,
I am facing the error while doing 3PA calculations in MeCN solvent. Error is *** RSPCTL WARNING-MICROITERATIONS STOPPED BECAUSE
MAXIMUM DIMENSION OF REDUCED SPACE EXCEEDED. The problems came like
1. Error message came due to less no iterations. (Then I resolved it with increasing the no of iterations to 400, 600 and then to 1000 finally)
2. After getting *** RSPCTL WARNING-MICROITERATIONS STOPPED BECAUSE
MAXIMUM DIMENSION OF REDUCED SPACE EXCEEDED. error, I introduced .MAXRM 3000 under *RESPONSE Section.
But same problem is there. I have 20 Gb of RAM of 6 Nodes with 12 cores per node.
I am attaching the output file. Please help.
Attachments
3PA_MeCN_4dft_MeCN.out
(91.36 KiB) Downloaded 197 times

kennethruud
Posts: 253
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Problem during Three-photon absorption

Post by kennethruud » 30 Mar 2015, 08:23

Hi!

In general, it may be difficult with PCM to reach the default convergence threshold of 1.0D-3. I would recommend you relax the threshold to 2.0D-3, which seems to be doable from the results you have received. I also notice it would appear you have spheres on each atom in the molecule for the PCM. This is general not recommendable, and you do get some warnings regarding this. In general, using one sphere for the heavy atoms only, enlarging the size depending on the functional group to also encompass hydrogens, is to be recommended. You can check out some of my own papers with Luca Frediani from around 2004-2008 for examples and suitable radii.


Best regards,

Kenneth Ruud

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Problem during Three-photon absorption

Post by varuniitr » 30 Mar 2015, 17:45

Thank you sir very much for such a nice reply. Let me work out on the suggestion. I will report here back.

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Problem during Three-photon absorption

Post by varuniitr » 01 Apr 2015, 05:07

Thank you very much sir. Its working. Can you please tell me that what is the limit upto which we can relax convergence threshold? Actually in one of my molecules it is converging upto 3.64 D-03. Can I relax it upto 4.0D-03?

kennethruud
Posts: 253
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Problem during Three-photon absorption

Post by kennethruud » 01 Apr 2015, 06:00

Hi!

As it is a threshold governing the quality of your calculated result, there is no right or wrong answer to your question. The error in the computed result is largely linear in the error in your response vectors, so if your result is say, 1000, then a threshold of 1.0D-3 would suggest your results is accurate to 1000+-10, whereas it is accurate to 1000+-40 with a threshold of 4.0D-3 (accurate here not meaning with respect to experiment, only in terms of the number of significant digits you can report for the given computational level).

I would be somewhat more concerned if this convergence happens for first-order perturbed densities than if it happens for the second-order perturbed densities......


Kenneth

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Problem during Three-photon absorption

Post by varuniitr » 01 Apr 2015, 11:39

Thank you very much Sir. I got it.

Post Reply

Who is online

Users browsing this forum: No registered users and 7 guests