TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: surajit on November 30, 2015, 07:14:46 AM

Title: Restarting frequency
Post by: surajit on November 30, 2015, 07:14:46 AM

Hi,

Is there any way to restart a frequency calculation (aoforce or numforce) if it breaks before

completion?

Thanks in advance.

Title: Re: Restarting frequency
Post by: Glxblt76 on November 30, 2015, 06:27:38 PM

Dear surajit,

I had such a problem when my workstation shut down abruptly because of an outage. If I remember correctly, I fixed it by simply restarting the frequency calculation for the molecule's directory in which it had stopped.

Title: Re: Restarting frequency
Post by: christof.haettig on December 15, 2015, 11:51:11 PM

NumForce can be restarted since a number of years if the directories it had created are still available.
It checks theses directories and does not repeat calculations for points where result are already there.  But it might be a good idea to check if the output from the latest point are complete. If not, it might be a good idea to delete the output file(s) for this point.

For aoforce some restart cabability is in the code. But I don't know this is already active in the release version. Ask your distributor.