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MOLPRO+MRCC run; is it stuck or proceeding okay
- jsimmie
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9 years 2 weeks 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 2 weeks 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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9 years 2 weeks 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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9 years 2 weeks 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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