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MOLPRO+MRCC run; is it stuck or proceeding okay
- jsimmie
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                9 years 11 months ago                #220
        by jsimmie
    
    
 	
					
                                	
			
				    
            
            
            
            
            
                                
    
                                                
    
        MOLPRO+MRCC run; is it stuck or proceeding okay was created by jsimmie            
    
        As a complete novice trying to make sense of the output is hard work and what to do in the case of a crash so I would appreciate some info on the progress of this job.
If the latter is a restart possible?
    If the latter is a restart possible?
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- kallay
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- Mihaly Kallay
            
        
                9 years 11 months ago                #221
        by kallay
    
    
            
Best regards,
Mihaly Kallay
    
            
            
            
            
            
                                
    
                                                
    
        Replied by kallay on topic MOLPRO+MRCC run; is it stuck or proceeding okay            
    
        It is strange. The molpro interface should generate some input at this point as it was done at the first mrcc calling, then mrcc should start running. Probably the I/O is buffered, and a bigger bunch is coming later. Alternatively, something has got stuck. You should check the machine if something is running there and you can also check the /localscratch/698298/mrcc_76468/mrcc.out file, into which mrcc should write.    
            Best regards,
Mihaly Kallay
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- jsimmie
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                9 years 11 months ago                #224
        by jsimmie
    
    
            
            
            
            
            
                                
    
                                                
    
        Replied by jsimmie on topic MOLPRO+MRCC run; is it stuck or proceeding okay            
    
        Okay I have discovered how to do that (checking the mrcc.out file) which I will do as that second call to MRCC is implemented.  In general is there a restart capability between MOLPRO & MRCC so that I can initiate the job at the end of the last successful routine?    
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- kallay
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- Mihaly Kallay
            
        
                9 years 11 months ago                #225
        by kallay
    
    
            
Best regards,
Mihaly Kallay
    
            
            
            
            
            
                                
    
                                                
    
        Replied by kallay on topic MOLPRO+MRCC run; is it stuck or proceeding okay            
    
        For that purpose you should specify the directory where mrcc is executed. E.g., to restart a CCSDT calculation from converged CCSD amplitudes you need:
mrcc,method=ccsd,dir=mrccdirectory;
mrcc,method=ccsdt,dir=mrccdirectory,rest=1;
            mrcc,method=ccsd,dir=mrccdirectory;
mrcc,method=ccsdt,dir=mrccdirectory,rest=1;
Best regards,
Mihaly Kallay
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