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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:
This information really helps us during troubleshooting
- 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
Error
- wang
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4 weeks 1 day ago #1480
by wang
Error was created by wang
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.
May I ask what is the reason for this error? What should I do to solve this problem, thanks.
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- mesterdavid
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4 weeks 1 day ago #1481
by mesterdavid
Replied by mesterdavid on topic Error
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
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
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- wang
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4 weeks 23 hours ago #1482
by wang
Replied by wang on topic Error
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.
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.
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- mesterdavid
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3 weeks 6 days ago #1483
by mesterdavid
Replied by mesterdavid on topic Error
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
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
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