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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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Basis set specification error

kallay
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Mihaly Kallay

4 years 1 month 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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Nike
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4 years 1 month 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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MRCC developer

4 years 1 month 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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Basis set specification error

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