Search found 66 matches

by arnfinn
07 Jan 2015, 14:30
Forum: Running Dalton
Topic: Response vector not found on file RSPVEC - SOCs calculations
Replies: 33
Views: 30159

Re: Response vector not found on file RSPVEC - SOCs calculat

I have started a calculation with your input, so see if I experience the same issues. Just to be sure, are you sure you have not deleted or overwritten your scratch directory by another calculation?
by arnfinn
22 Dec 2014, 12:26
Forum: Running Dalton
Topic: the same .dal input file but failed running?
Replies: 11
Views: 10267

Re: the same .dal input file but failed running?

The problem is that Dalton detects C2 symmetry and, therefore, your dalton input is not longer valid. You can either specify "NoSymmetry" in your molecule input or ask for something like

Code: Select all

.ROOTS
5  5
(calculate 5 excitations in symmetry A and 5 in B)
by arnfinn
22 Dec 2014, 11:48
Forum: Running Dalton
Topic: the same .dal input file but failed running?
Replies: 11
Views: 10267

Re: the same .dal input file but failed running?

I was able to reproduce your error and will try to take a look at it.

The following error was, in my case, printed to stderr:

Code: Select all

forrtl: severe (59): list-directed I/O syntax error, unit 11, file /global/work/.../DALTON.INP
by arnfinn
22 Dec 2014, 11:12
Forum: Running Dalton
Topic: the same .dal input file but failed running?
Replies: 11
Views: 10267

Re: the same .dal input file but failed running?

Did you get any more information from the standard output (stdout) or standard error (stderr)?
by arnfinn
19 Dec 2014, 13:28
Forum: Running Dalton
Topic: Large AOTWOINT file
Replies: 2
Views: 3787

Re: Large AOTWOINT file

According to your output you ran your calculation on one core. You have to invoke your calculation with "dalton -N 12 ..." if you want to run on 12 cores. Then Dalton will not make the AOTWOINT file at all, since it will calculate the 2-electron integrals on-the-fly when needed. If you want to run o...
by arnfinn
15 Dec 2014, 12:48
Forum: General discussions
Topic: DFT functionals
Replies: 4
Views: 8803

Re: DFT functionals

by arnfinn
10 Dec 2014, 12:09
Forum: Running Dalton
Topic: PCM calculation problem
Replies: 4
Views: 5892

Re: PCM calculation problem

You can go into DALTON/include/pcmdef.h and increase MXSP. Afterwards you have to recompile Dalton.

Another option is to define on which atoms you want to put spheres in your dalton input file, and then do not add spheres to the hydrogens.
by arnfinn
13 Nov 2014, 09:09
Forum: Installing Dalton
Topic: How to unpack these files
Replies: 1
Views: 5637

Re: How to unpack these files

You can either go into the ECD.tst file and copy the dal and mol files from there by hand, or you can run the test (in the test folder) with ./test.pl --dalton /home/$USER/dalton-release/build-2013.4/dalton --keep --list ECD where you point to the dalton script with --dalton. The files you want will...
by arnfinn
04 Nov 2014, 15:19
Forum: Running Dalton
Topic: How to include external basis sets?
Replies: 7
Views: 7079

Re: How to include external basis sets?

wqchen wrote:Hi, I am new to dalton. I'd like to know whether can we include external basis sets into dalton, like 6-31+G(d) and so on ? And how?
FYI, 6-31+G(d) is named 6-31+G* in Dalton.
by arnfinn
24 Oct 2014, 11:46
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 14423

Re: Orbital analysis in TPA

Personally I just run an OPA calculation as well as the TPA calculation. Then you will get printed the orbitals involved. OPA is anyway much faster to calculate than TPA, so in percentage not much extra computer time. As a side note, since you are asking for 20 roots you might be interested in this ...
by arnfinn
23 Oct 2014, 09:52
Forum: General discussions
Topic: How to install an compile gmolden5.1.macoX.64 on MAC OS X?
Replies: 3
Views: 7890

Re: How to install an compile gmolden5.1.macoX.64 on MAC OS

If you are using macport you can install it with that (sudo port install molden):
https://www.macports.org/ports.php?by=n ... str=molden
You can probably get it through Fink or Homebrew as well, but I am not sure.
by arnfinn
25 Aug 2014, 11:05
Forum: Running Dalton
Topic: Which Functionals are available for quadratic response.
Replies: 7
Views: 11038

Re: Which Functionals are available for quadratic response.

This is, I believe, a list of all implemented DFT functionals in dalton and to which order they have been tested: 1/4 1 B1LYP 3 B1PW91 1 B2GPPLYP 1 B2PIPLYP 1 B2PLYP 3 B2TPLYP 1 B3LYP 3 B3LYPg 1 B3LYPGauss 1 B3P86 1 B3P86g 1 B3PW91 1 B86LYP 1 B86mx 1 B86P86 1 B86PW91 1 B86VWN 1 B86x 3 B97 1 B97-1 1 ...
by arnfinn
18 Aug 2014, 11:18
Forum: Running Dalton
Topic: two-photon:the TPA cross section
Replies: 17
Views: 22981

Re: two-photon:the TPA cross section

I have another question. Does the difference of the Energy is related to the different versions of Dalton? Most probably not, except if you are running into a bug that has been fixed in the later versions (probably not, but very hard to know). Can you give us a link to the article, even if it is in...
by arnfinn
18 Aug 2014, 09:58
Forum: Running Dalton
Topic: two-photon:the TPA cross section
Replies: 17
Views: 22981

Re: two-photon:the TPA cross section

First of all you should use Dalton2013 instead of Dalton 2.0 (the GM numbers are wrong in Dalton 2.0, so you have to use the a.u. numbers). Your dalton input file looks OK, as far as I can see. Are you sure the structures are identical? Can you provide us with the molecule input and a reference to t...
by arnfinn
15 Aug 2014, 07:54
Forum: Running Dalton
Topic: N_SHL exceeds MXTSK
Replies: 5
Views: 6350

Re: N_SHL exceeds MXTSK

Do you think if there's other way instead of modifying incore.h ? Very hard to know without more information about your calculation. If you include the complete output from your calculation, which includes the input files, it is much easier for us to find out why you hit this wall and maybe also wh...
by arnfinn
02 Jul 2014, 19:31
Forum: Running Dalton
Topic: CC not parallelized
Replies: 1
Views: 3083

Re: CC not parallelized

Please run your job on one core (dalton -N 1 ...). You may gain some speed-up by using multi-threaded math libraries.
by arnfinn
25 Jun 2014, 09:47
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when running PCM calculations

The same input files can run successfully after testing with Dalton2013.3 and nprocs=4. The problem before may caused by our sever as well as the conflict between different softwares. But unfortunately Dalton2011 is still failed. It is strange because other group also came across the same problem--...
by arnfinn
25 Jun 2014, 08:37
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when running PCM calculations

Are you sure you get the same error when you run the job in parallel? If yes, can you provide us with an output from such a calculation (from Dalton2013), as well as the std.error? From what I can see in the code, there should not be any such problems if you run the PCM calculation in parallel.
by arnfinn
24 Jun 2014, 15:03
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when run two photon absorption calculate

Yes. When I use one node and 4 procs, the same error appear. I wonder does this problem has sth to do with our sever, for example conflicts between different softwares. I tried to do some debugging, and it seems like you are running out of memory (in the PCM part of the code). Can you try asking fo...
by arnfinn
17 Jun 2014, 13:59
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when run two photon absorption calculate

zhangyujin wrote:Our server only support parallel on the same node, but between different nodes parallel do not work. No matter how many ppns are used, the error still exists.
So you are also running with "dalton -N 16 ...", for instance, and encounter the same error? I did not (running 20 cores on one node).
by arnfinn
17 Jun 2014, 11:45
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when run two photon absorption calculate

I got the error when I ran it in serial, with the following error forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libmkl_avx.so 00002BA5EC3FF790 Unknown Unknown Unknown Error in /home/arnfinn/dalton-release/build/dalton.x, exit code 174 This was with 2013.0. I...
by arnfinn
17 Jun 2014, 11:25
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when run two photon absorption calculate

Personally I would not be too worried about these warnings, especially not for such a large system. The threshold for spitting out these warnings are probably set too tight anyway. I took a quick look at the cavity (gv.off) and it looked ok. BTW, I was not able to reproduce the error with Dalton2013...
by arnfinn
17 Jun 2014, 10:13
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when run two photon absorption calculate

The attachment is the output of Dalton 2013. Same error appears. So you are not getting any standard error (stderr)? Please run the job with /home/software/DALTON-2013.0/build/dalton oc1 oc1 >stdout 2>stderr and give us stdout and stderr. Is it possible for you to try compile with a newer compiler?
by arnfinn
16 Jun 2014, 10:29
Forum: Running Dalton
Topic: error when running PCM calculations
Replies: 26
Views: 22531

Re: error when run two photon absorption calculate

I am not able to reproduce the error (with Dalton2013.3 at least). Can you attach the output from 2013.3?

(and stderror/stdout)