Error

Hello,I want to do a SCS-CC2 calculation with computing task and  input&output information
May I ask what is the reason for this error? What should I do to solve this problem, thanks.

Dear Wang,

Unfortunately, this text file is not sufficient to solve the problem, which is likely related to memory management. The keyword cialg=direct might resolve the issue, as it makes the algorithm more robust. For further investigation, we would need the version of the program you are using and the detailed output.

Best regards,
Dávid

Dear Mesterdavid
         Thank you! The version of the program I am using is mrcc.2023-08-28.binary.tar. The detailed output file is placed in the attachment. Looking forward to your further reply.

Dear Wang,

Unfortunately, the requested 120 GB of memory is not sufficient for the calculation, and the program stops at a point where there is no warning message regarding this. There are two possible solutions to address the issue:
1. Increase the available memory. If the files written to the hard disk are available, the calculation can be restarted without any issues using the scfiguess=off and rest=1 options.
2. Apply our reduced-cost approximations (see the keyword redcost_exc in the manual). Please note that the default thresholds were determined for the aug-cc-pTVZ basis set. If you wish to use this option, it may be worthwhile to experiment with the cutoff parameters (lnoepsv and naf_cor keyword) for smaller examples.

Best regards,
Dávid