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× 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:
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  • the output of build.mrcc
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Basis set specification error

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3 years 1 day 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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3 years 1 day ago #844 by Nike
Replied by Nike on topic Basis set specification error
Your calculation is also quite large:
3562381143 (your number of determinants, for CCSDTQ)
3186301162 (my number of determinants, for CCSDT)

My calculation is using 133G of RAM:
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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3 years 1 day 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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