is it possible reboot a SOPPA-CCSD calculation?

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marcos87
Posts: 3
Joined: 21 Mar 2016, 19:19
First name(s): Marcos
Middle name(s): David
Last name(s): Montero
Affiliation: Northeastern University of Argentina
Country: Argentina

is it possible reboot a SOPPA-CCSD calculation?

Post by marcos87 » 31 Oct 2018, 14:46

DALTON.OUT
(89.22 KiB) Not downloaded yet
Hello,

I need some help to reboot a SOPPA-CCSD calculation because it stopped after 13 days. Is it possible reboot the calculation from this part?

The Direct Coupled Cluster Energy Program
-----------------------------------------


Number of t1 amplitudes : 18772
Number of t2 amplitudes : ********
Total number of amplitudes in ccsd : ********

Iter. 1: Coupled cluster MP2 energy : -582.0293120105693561
Iter. 1: Coupled cluster CCSD energy : -581.9573671362588811
Iter. 2: Coupled cluster CCSD energy : -582.0178861653241711
Iter. 3: Coupled cluster CCSD energy : -582.0336156365277702
Iter. 4: Coupled cluster CCSD energy : -582.0322068131366677
Iter. 5: Coupled cluster CCSD energy : -582.0312833691486958
Iter. 6: Coupled cluster CCSD energy : -582.0313921127440153
Iter. 7: Coupled cluster CCSD energy : -582.0314222728561617
Iter. 8: Coupled cluster CCSD energy : -582.0313863520373161
Iter. 9: Coupled cluster CCSD energy : -582.0313892549779666

-----------------------------------------------------------------------------------------------------

These are my inputs from DALTON 2015:


Content of the .dal input file
----------------------------------

**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.NUCMOD
1
**WAVE FUNCTIONS
.HF
.CC
*CC INPUT
.SOPPA(CCSD)
**PROPERTIES
.GAUGEO
3.82159321 0.00036622 2.05965071
.SOPPA(CCSD)
.SHIELD
.SELECT
1
6
**END OF DALTON INPUT


Content of the .mol file
----------------------------

ATOMBASIS
NO2_NH2_a_RMN
propiedades
Angstroms Atomtypes=7 Generators=0
Charge=6.0 Atoms=3 Basis=cc-pCVTZ
C1 0.00000000 0.00000000 0.00000000
C2 0.00000000 0.00000000 1.46758289
C3 1.27978216 0.00000000 -0.66171041
Charge=8.0 Atoms=2 Basis=aug-cc-pCVTZ
O4 2.36594032 -0.00008904 0.04742744 Isotope=17
O5 1.10525578 0.00051472 2.08567759 Isotope=17
Charge=1.0 Atoms=1 Basis=cc-pVTZ
H6 2.02230004 0.00019380 1.08992022
Charge=7.0 Atoms=2 Basis=cc-pCVTZ
N7 -1.13502567 -0.00009978 2.17580620
N8 1.44309972 0.00024454 -1.98202139
Charge=1.0 Atoms=4 Basis=cc-pVTZ
H9 -1.05056456 0.00011603 3.18019319
H10 -2.02612384 -0.00022771 1.69842178
H11 2.38597636 0.00024093 -2.33893580
H12 0.62314975 0.00041976 -2.57569309
Charge=7.0 Atoms=1 Basis=cc-pCVTZ
N13 -1.19713570 0.00012791 -0.74979814
Charge=8.0 Atoms=2 Basis=cc-pCVTZ
O14 -2.29274517 0.00022719 -0.16268933 Isotope=17
O15 -1.14606201 0.00014544 -1.99502499 Isotope=17
FINISH

-----------------------------------------------------------------------------------------

I attach the .out file

I'll appreciate some help!

Thank you

Kind regards,

Marcos-----------

sauer
Posts: 40
Joined: 27 Aug 2013, 16:37
First name(s): Stephan P. A.
Last name(s): Sauer
Affiliation: Department of Chemistry, University of Copenhagen
Country: Denmark
Contact:

Re: is it possible reboot a SOPPA-CCSD calculation?

Post by sauer » 31 Oct 2018, 14:54

Hola Marcos,

well, you are still in the calculation of the CCSD amplitudes. So the question is really, is it possible to restart a CCSD calculation. Well, that depends, as far as I know although I am not an expert on this. The question is whether you still have all the files on the scratch directory. If the files, which contain the cluster amplitudes from the last iteration, are still on the scratch disc, then you should be able to restart the CCSD calculation by adding the .RESTART (see manual page 381) keyword to the CC input. But you have to make sure that the job runs in the same scratch directory.

Good luck
Stephan

marcos87
Posts: 3
Joined: 21 Mar 2016, 19:19
First name(s): Marcos
Middle name(s): David
Last name(s): Montero
Affiliation: Northeastern University of Argentina
Country: Argentina

Re: is it possible reboot a SOPPA-CCSD calculation?

Post by marcos87 » 31 Oct 2018, 15:31

Hola Stephan!

I saw you in Corrientes-Argentina the last week. I'm PhD student and I am writing my Tesis. I'll try what you say me because I still have all files in the scratch directory.

Thank you very much for your answer!
Marcos

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