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16:30:58
drmeister
I added per-node/per-thread logging and my attempt at load balancing is absolute shite.
16:31:37
drmeister
I was sorting the jobs based on the number of atoms - figuring more atoms take more time.
16:32:34
drmeister
That's not at all the case - the amount of time varies hugely. Now I suspect that some non-linear optimizations are getting trapped and I'm letting them wander too long.
19:37:10
stassats
i would have made a queue of jobs from which each thread repeatedly gets a job (or a batch of jobs, if each individual one is very small)
20:04:50
drmeister
It's not a burning issue - it looks like I can push MPI into the future a bit because I think I solved the issue with the tail. I had an almost infinite loop of error /error handling.
20:24:06
yitzi
If it is not already in the container then just add that to the apt-get install in the def file
22:18:46
drmeister
It was a handler that recognized 3 or 4 linear atoms (a problem for non-linear optimization) and that caught the error and tried to shake up the 3 or 4 linear atoms. It doesn't work very well probably because the rest of the structure forces the atoms back into a linear arrangement.
22:19:28
drmeister
There was a potential infinite loop of handling the error and then restarting the calculation and it generating the error again. It would very occasionally knock itself out of that cycle.