TURBOMOLE Modules => Aoforce and Numforce => Topic started by: agnesst on September 25, 2020, 02:27:56 PM

Title: Aoforce restart?
Post by: agnesst on September 25, 2020, 02:27:56 PM

Is there a possibility to restart aoforce calculation? (I use TM 7.4)
If I already have generated the large files dS, dF, g_sxi_a, rhs_a, sxi_a, etc.? (Which takes ages to generate them for big system...)
Not to have to start from the beginning?

I would be grateful for answer and help.
Title: Re: Aoforce restart?
Post by: uwe on September 26, 2020, 12:31:56 PM

aoforce does a restart by default. There are a couple of checkpoints where the restart data is saved to disk, and the last complete checkpoint is used automatically. There should be a keyword $restart force in the control file, and if a new start of aoforce find this keyword, it will read in all available intermediate results.

If the calculation takes very long, check if the amount of memory ($maxcor) is sufficient. In the output of aoforce, there is a section:

 Blocking parameters
    index      start shell   last shell  start bf    last bf    #bf
       1             1          90             1        252    252

If there is more than one line, aoforce cannot use a sufficient amount of memory to do the whole job in one sweep, and it divides the tasks into individual blocks. The more blocks (lines) you have, the longer the job will take - but it will finish sooner or later and not stop due to insufficient memory.

The hopefully good news is that for large systems the generation of dS, g_sxi_a, etc. is the most time consuming step and the subsequent CPKS iterations will not take as much time.

Good luck!

Title: Re: Aoforce restart?
Post by: agnesst on October 01, 2020, 03:14:47 PM
Thank you, Uwe!