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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
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                7 years 7 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
 
            
        
                7 years 7 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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                7 years 7 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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         - Mihaly Kallay
 
            
        
                7 years 7 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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