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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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adcc.get_n_threads() doesn't seem to work #173

Open EvGeGr opened 4 months ago

EvGeGr commented 4 months ago

Hello,

I noticed that adcc.set_n_threads() doesn't seem to affect the number of threads, though adcc.get_n_threads() gives the number of threads setup. Just a curious question, how efficacy (speed) of adcc is as compared to that in QChem?

Kind regards, Evgeniy

maxscheurer commented 4 months ago

Hi,

what lead you to the conclusion that set_n_threads(num_threads) does not affect the number of threads? adcc should definitely run in parallel setting that flag, at least for the officially deployed versions 😄

We did some speed comparisons when we wrote the paper (I think it's in the SI), but have since improved performance of some routines by a bit, but I don't have any benchmarks at hand.

EvGeGr commented 4 months ago

Hi,

many thanks for your response! Concerning the number of threads, I meant that I noticed (when monitoring an adcc job with top) that adcc always runs (at least in my case) with the maximum available number of threads (CPUs) despite setting set_n_threads() to a particular (less than maximum) number of threads.

I also noticed (again using top) that my addc job (the python process) is always in "S" (interruptible sleep) state. Is that normal?

Kind regards, Evgeniy