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XMRCC error

  • prasenjitseal
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3 years 10 months ago #922 by prasenjitseal
XMRCC error was created by prasenjitseal
Hi,

I am trying to run a CCSDT(Q) calculations but ends up with the following error.

************************ 2020-06-14 10:31:46 *************************
Executing xmrcc...

**********************************************************************
CC(3)(4) calculation


Allocation of****** Mbytes of memory...
Number of spinorbitals: 236
Number of alpha electrons: 19
Number of beta electrons: 18
Spin multiplicity: 2
z-component of spin: 0.5
Spatial symmetry: 1
Convergence criterion: 1.0E-06
Construction of occupation graphs...
Number of 0 -fold excitations: 1
Number of 1 -fold excitations: 3681
Number of 2 -fold excitations: 4972671
Number of 3 -fold excitations: 3201647031
Total number of configurations: 3206623384
Calculation of coupling coefficients...
Length of intermediate file (Mbytes): 32978.1

======================================================================

Spin case 1 Alpha: 0 Beta: 4
Number of excitations: 11998948500

Fatal error in exec xmrcc.
Program will stop.

************************ 2020-06-14 10:31:50 *************************
Error at the termination of mrcc.
**********************************************************************

Any help would highly be appreciated.

Thanks and best regards,
Prasenjit

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  • kallay
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3 years 10 months ago #923 by kallay
Replied by kallay on topic XMRCC error
Dear Prasenjit,
The system you consider seems to be rather large. You should try to increase the amount of memory available to the program.
Best regards,
Mihaly Kallay

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