× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

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XMRCC error

3 years 5 months ago #922 by prasenjitseal
XMRCC error was created by prasenjitseal

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,

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3 years 5 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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