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
Offline
Administrator
Mihaly Kallay

4 years 7 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

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

Nike
Offline
Premium Member

4 years 7 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

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

nagypeter
Offline
Premium Member
MRCC developer

4 years 7 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

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

Time to create page: 0.040 seconds

Basis set specification error

MRCC Login