Memory problems (?) ussing SOPPA (shieldings)

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Yuly A
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Memory problems (?) ussing SOPPA (shieldings)

Post by Yuly A » 17 May 2017, 10:23

Hello Dalton community,

I am calculating shielding constants in Au-X using SOPPA (X=F, Cl, Br, I), and in this moment I am trying AuBr. But when the calculation starts ABACUS section ("Starting in Static Property Section (ABACUS)"), it falls, without showing any error.

I had this problem before with AuF and AuCl, and it was solved by moving to a machine with more disk and more RAM, witch I am using now. But in AuBr it does not seem to be enough. I have tried with Dalton2013, Dalton2016, and Dalton2016.2, configured in 64 bt, and the machine has 60 GB of RAM and 180 GB of free disk.

In this moment I am not clear if it is a memory or disk problem, or another . So I would be grateful if someone can help me with this.

Besides, I was wondering if you could give me access to download an old version of Dalton, the Dalton2015 version. Because I was reading some tips in the Dalton forum related to this problem and it seem that the Dalton2015 version worked fine.

I already have the two licenses Dalton2015 and Dalton 2016, but I do not know where to go to download the Dalton2015 version.



Thank you so much for everything.

Yuly A

Output
au_aubr_soppa.out
(78.12 KiB) Downloaded 145 times
Last edited by Yuly A on 17 May 2017, 19:59, edited 3 times in total.

sauer
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by sauer » 17 May 2017, 15:58

Hi Yuly,
I am trying to reproduce your error on my machine, but I do not have the basis set. This is not part of the Dalton distribution. Could you send me the basis set files, and then I can try to reproduce your error.
Best wishes
Stephan

Yuly A
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by Yuly A » 17 May 2017, 20:02

Hi Stephan,
Thank you. Could you run it with aug-cc-pVTZ-lresc basis set?. I am looking forward to your reply.
Best wishes.
Yuly A.

sauer
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by sauer » 17 May 2017, 20:42

Hi Yuly,

sorry, no aug-cc-pVTZ-lresc does not have Au. You need to send me your basis set file and then I can run it.

Best wishes
Stephan

Yuly A
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by Yuly A » 17 May 2017, 21:53

Stephen,
Thank you. I will send them to you.
Best wishes.
Yuly A.

sauer
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by sauer » 17 May 2017, 23:20

Hi Yuly,

thanks, now the calculation started.

By the way, why did you turn off the symmetry in the calculation? You should be able to run it in C2v symmetry, which would make it less demanding. But let's see, whether it works at all on my machine.

Best wishes
Stephan

sauer
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by sauer » 19 May 2017, 08:03

I can reproduce your error now.

It has actually nothing to do with SOPPA but is a memory problem in the integral transformation. I am currently trying to get around it by giving it more memory and by running the same job in 2015.

Best wishes
Stephan

sauer
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by sauer » 20 May 2017, 00:03

Hola Yuly,

aqui tienes el output del Dalton 2015. En esta version el calculo funciona pero no en la version 2016. Pero esto no es un problema de SOPPA pero de la transformacion de integrales, como puedes ver en el output de Dalton 2016.

Salu2
Stephan
Attachments
sigma_AuBr-16-34GB.out
(80.29 KiB) Downloaded 122 times
sigma_AuBr-15.out
(87.81 KiB) Downloaded 129 times

Yuly A
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by Yuly A » 21 May 2017, 01:46

Hello Professor Stephan, thank you very much!. I am very happy to have these results. I wanted to ask you if it is possible to access the DALTON 2015 version, because although we have the license, we do not have the code now, and I do not know where to access it.

Regarding his question of turn off the symmetry, we had seen in the output of Dirac that when performing the operations of symmetry, the origin of the gauge -initially defined by us- could change its relative position in the molecule. Also, in the output of Dalton there is a warning about problems when symmetry and defined gauge are used together. Therefore, and because we do not know how the program specifically works, we did turn off the symmetry.

Best wishes

Yuly A.

xiongyan21
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by xiongyan21 » 21 May 2017, 05:50

Dear Prof. Sauer
I wish I could learn not only DAlTON but also Spanish from you.
Actually, it seems there are no in stock basis set called aug-cc-pVTZ-Jun1 and no aug-cc-pVTZ-lresc supporting Au in DALTON2016.2.
Thus, I cannot reproduce your result.
Last edited by xiongyan21 on 21 May 2017, 14:02, edited 2 times in total.

sauer
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Joined: 27 Aug 2013, 16:37
First name(s): Stephan P. A.
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Affiliation: Department of Chemistry, University of Copenhagen
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Re: Memory problems (?) ussing SOPPA (shieldings)

Post by sauer » 21 May 2017, 08:23

Dear Yan,

thanks for trying to reproduce the results, but I think we have located the problem now. Something must have changed in the integral transformation from 2015 to 2016, which prevents Yuly to run a SOPPA calcualtion with large basis sets, but this is not a problem of the SOPPA calculation, but probably of the integral transformation and thus it is off my table :-).

And yes, the basis sets, which Yuly is trying to use are not in the Dalton basis set library but are private basis sets.

Best regards
Stephan

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