CCSD calculations stall on SIRIUS

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Addiw7
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First name(s): Dawid
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CCSD calculations stall on SIRIUS

Post by Addiw7 » 23 May 2016, 17:07

Dear Dalton Experts,

I attach two set of input and output files that are for CCSD TPA calculations. For some reason they all stall when SIRIUS is to be executed.
Any ideas, why?

Best regards,
Dawid Grabarek
Attachments
formaldehyde.tar.gz
(7.86 KiB) Downloaded 297 times
water.tar.gz
(7.58 KiB) Downloaded 272 times

taylor
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Re: CCSD calculations stall on SIRIUS

Post by taylor » 23 May 2016, 17:29

PLEASE JUST UPLOAD YOUR OUTPUT FILES! I would like to help but I do not see why that, instead of simply downloading one or two files and opening them with TextEdit (Mac OS X) I should have to download a gzipped tarfile and fool about with expanding it to see what your issue is. Given that I've been using UNIX for well over thirty years it is not that I'm unfamiliar with the commands necessary to deal with such files, but why should I need to?! Please, just upload your outputs!

Best regards
Pete

Addiw7
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Re: CCSD calculations stall on SIRIUS

Post by Addiw7 » 23 May 2016, 18:19

As you wish ...
Attachments
DALTON.dal
(200 Bytes) Downloaded 353 times
MOLECULE.mol
(299 Bytes) Downloaded 303 times
DALTON.out
(1.67 KiB) Downloaded 360 times
DALTON_MOLECULE.out
(25.25 KiB) Downloaded 305 times

taylor
Posts: 545
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First name(s): Peter
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Re: CCSD calculations stall on SIRIUS

Post by taylor » 23 May 2016, 19:31

Your response appears to be "what you want, here it is, numbnuts", rather than any attempt to get a real response to what your problem is. The notion that your calculation "stalls" --- well, what does that mean? Does it go into an infinite loop so a "top" shows it using 100% of your CPU (or nX100% of your multicore system)? Does it take a lot longer than you think it ought to take? I mean, what does "stall" mean??

As a result, my view is "well, sunshine, you got a problem!" And in fact, I really do guess you got a problem! But I'm out, so if you get a response from anybody else maybe you'll make progress... But I have to say your attitude, which seems to me that we can telepathically figure out what you're not getting, dare I say it, quite right, is not one that would win many friends, even in a community that really tries to help its members use the program effectively...

Best regards
Pete
P.S. And you did not seem to actually read my initial response, because I told you explicitly you do not need to include input files: they are printed as part of your output...

kennethruud
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Re: CCSD calculations stall on SIRIUS

Post by kennethruud » 29 May 2016, 16:00

Hi!

I have not tested this, so I am not sure it is the cause of your problem, but I note that you actually employ symmetry in your calculation (by letting the program detect the symmetry of your symmetric molecule). The syntax is then not correct for .NCCEXCI, and the following line have to contain the number of excited states you want to calculate in each of the four irreps of your molecule.


Best regards,

Kenneth

xiongyan21
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Re: CCSD calculations stall on SIRIUS

Post by xiongyan21 » 01 Jun 2016, 05:37

Dear Prof. Ruud
Sure.
For HCHO using Dalton2016.1, the specification of the irreps in .NCCEXCI makes the calculation finish and get the result.
Last edited by xiongyan21 on 09 Jun 2016, 12:07, edited 6 times in total.

Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: CCSD calculations stall on SIRIUS

Post by Addiw7 » 08 Jun 2016, 18:12

kennethruud wrote:Hi!

I have not tested this, so I am not sure it is the cause of your problem, but I note that you actually employ symmetry in your calculation (by letting the program detect the symmetry of your symmetric molecule). The syntax is then not correct for .NCCEXCI, and the following line have to contain the number of excited states you want to calculate in each of the four irreps of your molecule.


Best regards,

Kenneth
Yes, professor Ruud, you were right. The issue was employing the symmetry and then not being consistent in the DALTON.dal file.
Also using

Code: Select all

Nosymmetry
in MOLECULE.mol file solves the issue.

Best regards,
Dawid Grabarek

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