MOLPRO+MRCC run; is it stuck or proceeding okay

More
7 years 2 months ago #220 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?
Attachments:

Please Log in or Create an account to join the conversation.

More
7 years 2 months ago #221 by kallay
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

Please Log in or Create an account to join the conversation.

More
7 years 2 months ago #224 by jsimmie
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?

Please Log in or Create an account to join the conversation.

More
7 years 2 months ago #225 by kallay
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;

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

Time to create page: 0.016 seconds
Powered by Kunena Forum