× 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

More
5 days 8 hours ago #843 by kallay
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

Please Log in or Create an account to join the conversation.

More
5 days 8 hours 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

Please Log in or Create an account to join the conversation.

More
5 days 7 hours ago #845 by nagypeter
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

Please Log in or Create an account to join the conversation.

Time to create page: 0.022 seconds
Powered by Kunena Forum