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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
Combining rest=1 and rest=2
- Nike
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6 years 8 months ago #535
by Nike
Combining rest=1 and rest=2 was created by Nike
Greetings!
If I want to do CC(6) with rest=2, but it crashes after CC(5), rest=2 starts all the way back from CC(2) and rest=1 will only give me CC(6) from the fort.16 of CC(5), without calculating CC(5)(6).
If a job crashes at CC(5), is there a way to get CC(5)(6) and CC(6) with only 1 run, using the fort.16 from the completed CC(5)?
With best wises!!
Nike
If I want to do CC(6) with rest=2, but it crashes after CC(5), rest=2 starts all the way back from CC(2) and rest=1 will only give me CC(6) from the fort.16 of CC(5), without calculating CC(5)(6).
If a job crashes at CC(5), is there a way to get CC(5)(6) and CC(6) with only 1 run, using the fort.16 from the completed CC(5)?
With best wises!!
Nike
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- kallay
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- Mihaly Kallay
6 years 8 months ago #536
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Combining rest=1 and rest=2
Sorry, I do not understand. CC(6) with rest=2 should work. If it crashes, please post the output file.
Best regards,
Mihaly Kallay
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6 years 8 months ago #545
by Nike
Replied by Nike on topic Combining rest=1 and rest=2
Dear Mihaly,
Sorry for taking so long to reply. I wanted to try again just to make sure the behavior I was describing was correct, but the cluster has been down all week.
I finally lost patience and ran on a different machine.
As I remembered before, rest=2 starts all the way back from CCSD and repeats the CCSD, CCSD(T), CCSDT, CCSDT(Q), CCSDTQ, and CCSDTQ(P) from before.
Ideally I'd be able to combine rest=2 with rest=1 and get CCSDTQP(H) and CCSDTQPH by reading in the CCSDTQP amplitudes and doing CC(5)(6) and CC(6) in a "rest=2" type way (ie. running the program just once).
Instead I have to use rest=1 with CC(5)(6), wait until it finishes and then run CC(6) with rest=1.
With best wishes,
Nike
Sorry for taking so long to reply. I wanted to try again just to make sure the behavior I was describing was correct, but the cluster has been down all week.
I finally lost patience and ran on a different machine.
As I remembered before, rest=2 starts all the way back from CCSD and repeats the CCSD, CCSD(T), CCSDT, CCSDT(Q), CCSDTQ, and CCSDTQ(P) from before.
Ideally I'd be able to combine rest=2 with rest=1 and get CCSDTQP(H) and CCSDTQPH by reading in the CCSDTQP amplitudes and doing CC(5)(6) and CC(6) in a "rest=2" type way (ie. running the program just once).
Instead I have to use rest=1 with CC(5)(6), wait until it finishes and then run CC(6) with rest=1.
With best wishes,
Nike
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- kallay
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- Mihaly Kallay
6 years 8 months ago #546
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Combining rest=1 and rest=2
Dear Nike,
Currently the two-step procedure is the only option, rest=1 cannot be combined with rest=2 in one run.
Currently the two-step procedure is the only option, rest=1 cannot be combined with rest=2 in one run.
Best regards,
Mihaly Kallay
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