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polyluxus / runxtb.bash

wrapper for the extended tight-binding semi-empirical program package xtb
GNU General Public License v3.0
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crest not reading in the correct number of threads #45

Open O2-AC opened 5 months ago

O2-AC commented 5 months ago

When using runxtb -p48 -C crest the script will correctly set the queuing system parameters and export the correct environment variables for xtb. However, crest will not pick those environment variables up and only run with 4 processors. Not sure where that setting is coming from, though.

Example when using crest directly (exactly as in the generated submission script):

$ crest coord
...
 Estimated runtime for one MTD (9.0 ps) on a single thread: 7 min 46 sec
 Estimated runtime for a batch of 14 MTDs on 4 threads: 31 min 4 sec
...

Example when using crest explicitly with the -T option:

$ crest coord -T 24
...
 Estimated runtime for one MTD (9.0 ps) on a single thread: 17 min 30 sec
 Estimated runtime for a batch of 14 MTDs on 24 threads: 17 min 30 sec
...