Eigenvalue routine RGG failed

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
jdonnelly
Posts: 7
Joined: 21 May 2015, 22:19
First name(s): Julie
Last name(s): Donnelly
Affiliation: University of Central Florida
Country: United States

Eigenvalue routine RGG failed

Post by jdonnelly » 21 May 2015, 22:40

We recently compiled Dalton 2015, but I am having trouble running two-photon absorption calculations. The error I am receiving is below. It looks like the wavefunction converges, but the two-photon probability isn't calculated. Any help would be greatly appreciated. Thank you.

FATAL ERROR **RESPONS: Eigenvalue routine RGG failed

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu May 21 15:51:05 2015
Host name : ec147

@ MPI MASTER, node no.: 0
@ Reason: RSPRED: Eigenvalue routine failed

>>>> Total CPU time used in DALTON: 3 hours 55 minutes 24 seconds
>>>> Total wall time used in DALTON: 3 hours 55 minutes 47 seconds


QTRACE dump of internal trace stack

kennethruud
Posts: 252
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Eigenvalue routine RGG failed

Post by kennethruud » 22 May 2015, 06:13

The routine that calculates the eigenvalues fail to converge, this is correct. However, without any further information on the characteristics of your calculation, it is hard to give you any help on how to make it possibly work (or understand why it fails). Input files and output file would be very helpful in order to proceed any further.


Kenneth

jdonnelly
Posts: 7
Joined: 21 May 2015, 22:19
First name(s): Julie
Last name(s): Donnelly
Affiliation: University of Central Florida
Country: United States

Re: Eigenvalue routine RGG failed

Post by jdonnelly » 22 May 2015, 18:41

Hi, Kenneth. I am trying to get you the output file, but I can't seem to get it to upload. Not sure who to contact. Not sure if it's something with my user settings.

kennethruud
Posts: 252
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Eigenvalue routine RGG failed

Post by kennethruud » 23 May 2015, 10:35

I am afraid I cannot help you on such technical issues. Perhaps send it to me in a separate e-mail. Email address is firstname.lastname at uit.no


Kenneth Ruud

jdonnelly
Posts: 7
Joined: 21 May 2015, 22:19
First name(s): Julie
Last name(s): Donnelly
Affiliation: University of Central Florida
Country: United States

Re: Eigenvalue routine RGG failed

Post by jdonnelly » 26 May 2015, 13:28

I e-mailed the output file to you. I had to compress it as it was to large to send.

Julie

jdonnelly
Posts: 7
Joined: 21 May 2015, 22:19
First name(s): Julie
Last name(s): Donnelly
Affiliation: University of Central Florida
Country: United States

Re: Eigenvalue routine RGG failed

Post by jdonnelly » 27 May 2015, 13:19

Here is a link to a Dropbox folder that contains the file as well.

https://www.dropbox.com/sh/u8pp71ep2sxm ... N_hha?dl=0

Post Reply

Who is online

Users browsing this forum: No registered users and 3 guests