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 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
Best regards,
Mihaly 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
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 6 months ago #844
by Nike
Replied by Nike on topic Basis set specification error
Your calculation is also quite large:
My calculation is using 133G of RAM:
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
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
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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