× 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

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Another restarting issue?

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11 months 1 week ago - 11 months 1 week ago #954 by Edums
Hello,
I am not sure how close is this issue to the one posted before, but I am having troubles restarting an LR-CCSD calculation. After reading the other topic, I am under the impression that the issue might be related with the first step of the calculation not being able to converge, hence the restart file has to start over. However, the restarted calculation apparently lost the minimization path, and is worst than the original.

So my questions are:
1) Is "rest=1" enough to restart an aborted calculation (due to time restrictions in my local server).
2) If that is the case, is there any recommended strategy to complete this calculation, for example, starting with a lower level calculation?

I am attaching input, first log file (output.log.1st), and restarted log file (output.log).
Thanks a lot for your help, and this excellent program

File Attachment:

File Name: files.zip
File Size:42 KB
Attachments:
Last edit: 11 months 1 week ago by Edums.

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11 months 1 week ago #955 by kallay
Replied by kallay on topic Another restarting issue?
It depends on where the calculation is aborted. For a LR-CC calculation, rest=1 will not work if the calculation was aborted in the ground-state CC part (this is the case for your calculation), it is only useful if the calculation crashed in the LR part. Even in this case it may happen that the files are damaged as the calculation is aborted at an I/O operation, and the restart will not be successful.

Best regards,
Mihaly Kallay

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