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# Restarts during perturbative corrections?

1 month 1 week ago #678
by Nike

*Restarts during perturbative corrections?*was created by

*Nike*

Dear all,

I understand that if a job crashes during the perturbative corrections, then using rest=1 will mean MRCC goes back to the iterative step for 1 iteration, then starts the perturbative correction all the way from the beginning (spin case 1).

I have just had a job crash on "spin case 19" after about 22 days (32000 minutes) of calculations to do spin cases 1-18:

I wonder if it's possible to make it so that we can save the results from spin cases 1-18, and then when we restart, just start with spin-case 19 immediately?

Also, I wonder if the energy contributions for each spin-case can be printed when the spin-case finishes?

The reason why is that I don't want to wait another 22 days to do spin-cases 1-18 all over again, and in the cases where there's only 19 spin-cases in total, then an estimate based on spin-cases 1-18 seems good enough. (of course ideally we'd do all 19 spin-cases, but if it means we have to restart from spin-case 1 and wait 22 days, we would rather just use the energy estimate coming from the first 18/19 spin cases).

Finally, is there an equation we can refer to in order to understand the different spin cases? I have looked at:

M. Kállay and J. Gauss (2008) Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case. J. Chem. Phys. 129, pp. 144101, in the context of the notation in:

M. Kállay and J. Gauss (2005) Approximate treatment of higher excitations in coupled-cluster theory. J. Chem. Phys. 123, pp. 214105.

and:

Y. J. Bomble, J. F. Stanton, M. Kállay and J. Gauss (2005) Coupled cluster methods including non-iterative approximate quadruple excitation corrections. J. Chem. Phys. 123, pp. 054101.

I understand usually we only have 3 spin-cases and it becomes more spin-cases when we don't have enough RAM to do the 3 spin-cases fully, but what are the new spin-cases and how are they designed?

With best wishes!

Nike

I understand that if a job crashes during the perturbative corrections, then using rest=1 will mean MRCC goes back to the iterative step for 1 iteration, then starts the perturbative correction all the way from the beginning (spin case 1).

I have just had a job crash on "spin case 19" after about 22 days (32000 minutes) of calculations to do spin cases 1-18:

```
Perturbative corrections are calculated...
======================================================================
Spin case 1 Alpha: 2 Beta: 4
Number of excitations: 9674854
CPU time [min]: 18814.564 Wall time [min]: 9849.788
======================================================================
Spin case 2 Alpha: 3 Beta: 3
Number of excitations: 53660880
CPU time [min]: 20286.653 Wall time [min]: 10593.980
======================================================================
Spin case 3 Alpha: 4 Beta: 2
Number of excitations: 29030306
CPU time [min]: 21454.478 Wall time [min]: 11180.785
======================================================================
Spin case 4 Alpha: 5 Beta: 1
Number of excitations: 1377072
CPU time [min]: 21644.188 Wall time [min]: 11276.145
======================================================================
Spin case 5 Alpha: 2 Beta: 4
Number of excitations: 18634890
CPU time [min]: 22963.355 Wall time [min]: 11946.315
======================================================================
Spin case 6 Alpha: 2 Beta: 4
Number of excitations: 41794692
CPU time [min]: 25978.119 Wall time [min]: 13466.476
======================================================================
Spin case 7 Alpha: 3 Beta: 3
Number of excitations: 160982640
CPU time [min]: 31526.117 Wall time [min]: 16290.082
======================================================================
Spin case 8 Alpha: 3 Beta: 3
Number of excitations: 167173416
CPU time [min]: 36412.186 Wall time [min]: 18741.087
======================================================================
Spin case 9 Alpha: 4 Beta: 2
Number of excitations: 120744756
CPU time [min]: 41132.122 Wall time [min]: 21124.516
======================================================================
Spin case 10 Alpha: 4 Beta: 2
Number of excitations: 58067420
CPU time [min]: 43282.776 Wall time [min]: 22209.112
======================================================================
Spin case 11 Alpha: 5 Beta: 1
Number of excitations: 7463460
CPU time [min]: 44156.062 Wall time [min]: 22646.983
======================================================================
Spin case 12 Alpha: 5 Beta: 1
Number of excitations: 1327932
CPU time [min]: 44337.005 Wall time [min]: 22737.989
======================================================================
Spin case 13 Alpha: 2 Beta: 4
Number of excitations: 8318486
CPU time [min]: 44885.268 Wall time [min]: 23013.016
======================================================================
Spin case 14 Alpha: 2 Beta: 4
Number of excitations: 80495544
CPU time [min]: 51382.765 Wall time [min]: 26288.737
======================================================================
Spin case 15 Alpha: 2 Beta: 4
Number of excitations: 62686156
CPU time [min]: 55646.355 Wall time [min]: 28444.712
======================================================================
Spin case 16 Alpha: 3 Beta: 3
Number of excitations: 149058000
CPU time [min]: 60427.369 Wall time [min]: 30840.410
======================================================================
Spin case 17 Alpha: 3 Beta: 3
Number of excitations: 501528416
CPU time [min]: 77089.610 Wall time [min]: 39213.258
======================================================================
Spin case 18 Alpha: 3 Beta: 3
Number of excitations: 160979568
CPU time [min]: 82699.806 Wall time [min]: 42054.491
======================================================================
Spin case 19 Alpha: 4 Beta: 2
Number of excitations: 174126680
Fatal error in mrcc.
Program will stop.
************************ 2019-02-04 08:03:39 *************************
Error at the termination of mrcc.
**********************************************************************
```

I wonder if it's possible to make it so that we can save the results from spin cases 1-18, and then when we restart, just start with spin-case 19 immediately?

Also, I wonder if the energy contributions for each spin-case can be printed when the spin-case finishes?

The reason why is that I don't want to wait another 22 days to do spin-cases 1-18 all over again, and in the cases where there's only 19 spin-cases in total, then an estimate based on spin-cases 1-18 seems good enough. (of course ideally we'd do all 19 spin-cases, but if it means we have to restart from spin-case 1 and wait 22 days, we would rather just use the energy estimate coming from the first 18/19 spin cases).

Finally, is there an equation we can refer to in order to understand the different spin cases? I have looked at:

M. Kállay and J. Gauss (2008) Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case. J. Chem. Phys. 129, pp. 144101, in the context of the notation in:

M. Kállay and J. Gauss (2005) Approximate treatment of higher excitations in coupled-cluster theory. J. Chem. Phys. 123, pp. 214105.

and:

Y. J. Bomble, J. F. Stanton, M. Kállay and J. Gauss (2005) Coupled cluster methods including non-iterative approximate quadruple excitation corrections. J. Chem. Phys. 123, pp. 054101.

I understand usually we only have 3 spin-cases and it becomes more spin-cases when we don't have enough RAM to do the 3 spin-cases fully, but what are the new spin-cases and how are they designed?

With best wishes!

Nike

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1 month 1 week ago #679
by kallay

Best regards,

Mihaly Kallay

Replied by

*kallay*on topic*Restarts during perturbative corrections?*
Dear Nike,

Unfortunately, it is not possible to restart the perturbative corrections.

Unfortunately, it is not possible to restart the perturbative corrections.

Best regards,

Mihaly Kallay

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3 weeks 6 days ago #681
by Nike

Replied by

*Nike*on topic*Restarts during perturbative corrections?*
Dear Mihaly,

Is it at least possible to print out the energy contribution from each spin case? I have a case where 125 spin cases out of 127 completed, before the crash. The calculation took about 100 days. I started the calculation again, but if it crashes after 125 or 126 spin cases, I'd like to be able to add up the energy contributions from spin cases 1-125 as an "estimate" of what I would get with 127 spin cases.

With best wishes,

Nike

Is it at least possible to print out the energy contribution from each spin case? I have a case where 125 spin cases out of 127 completed, before the crash. The calculation took about 100 days. I started the calculation again, but if it crashes after 125 or 126 spin cases, I'd like to be able to add up the energy contributions from spin cases 1-125 as an "estimate" of what I would get with 127 spin cases.

With best wishes,

Nike

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3 weeks 4 days ago #685
by kallay

Best regards,

Mihaly Kallay

Replied by

*kallay*on topic*Restarts during perturbative corrections?*
Dear Nike,

Please edit file pert.f, print out variables corr1 and corr2 after line 601, and recompile the code. This will write out the cumulated perturbative corrections.

Please edit file pert.f, print out variables corr1 and corr2 after line 601, and recompile the code. This will write out the cumulated perturbative corrections.

Best regards,

Mihaly Kallay

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