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

This information really helps us during troubleshooting :)

Basis set specification error

  • kallay
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  • Mihaly Kallay
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4 years 6 months ago #843 by kallay
Replied by kallay on topic Basis set specification error
That's the problem: your calculation is running on one CPU core. You should set the OMP_NUM_THREADS and MKL_NUM_THREADS environmental variables, e.g., if you have 4 cores:
export OMP_NUM_THREADS=4
export MKL_NUM_THREADS=4

Best regards,
Mihaly Kallay

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4 years 6 months ago #844 by Nike
Replied by Nike on topic Basis set specification error
Your calculation is also quite large:
Code:
3562381143 (your number of determinants, for CCSDTQ) 3186301162 (my number of determinants, for CCSDT)

My calculation is using 133G of RAM:
Code:
Memory requirements /Mbyte/: Minimal Optimal Real*8: 132800.6798 132800.6798 Integer: 142.5306 Total: 132943.2103 132943.2103

If you are going to use 4 cores, you might need about 140GB of RAM, and I would not be surprised if it takes 10 hours per iteration.

With best wishes!
Nike

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  • nagypeter
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4 years 6 months ago #845 by nagypeter
Replied by nagypeter on topic Basis set specification error
Dear Prasenjit,

Besides turning on the OpenMP parallelization, for further performance improvement tricks I would recommend to read this tread:
www.mrcc.hu/index.php/forum/running-mrcc...-calculation?start=0

Best wishes,
Peter

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