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The active learning goes on until it needs to call DFT, at which point, instead of performing ab initio calculations, it raise this error:
Traceback (most recent call last):
File "[...]/miniconda3/envs/envflare/bin/flare-otf", line 8, in <module>
sys.exit(main())
^^^^^^
File "[...]/miniconda3/envs/envflare/lib/python3.12/site-packages/flare/scripts/otf_train.py", line 380, in main
restart_otf(config)
File "[...]/miniconda3/envs/envflare/lib/python3.12/site-packages/flare/scripts/otf_train.py", line 369, in restart_otf
otf.run()
File "[...]/miniconda3/envs/envflare/lib/python3.12/site-packages/flare/learners/otf.py", line 442, in run
self.md_step() # update positions by Verlet
^^^^^^^^^^^^^^
File "[...]/miniconda3/envs/envflare/lib/python3.12/site-packages/flare/learners/otf.py", line 547, in md_step
self.md.step(tol, self.number_of_steps)
File "[...]/miniconda3/envs/envflare/lib/python3.12/site-packages/flare/md/lammps.py", line 297, in step
self.backup(trj)
File "[...]/miniconda3/envs/envflare/lib/python3.12/site-packages/flare/md/lammps.py", line 319, in backup
thermostat.shape[0]
AssertionError
Package version:
mir-flare 1.4.2
Additional context
The error occurred using 48 cores on a node as well as using 192 cores on 4 nodes.
The text was updated successfully, but these errors were encountered:
Describe the bug
Cannot restart active learning trajectories
To Reproduce
Complete an active learning trajectory, then restart it by running, in the folder containing all files:
flare-otf restart.yaml
Where restart.yaml is:
The active learning goes on until it needs to call DFT, at which point, instead of performing ab initio calculations, it raise this error:
Package version:
mir-flare 1.4.2
Additional context
The error occurred using 48 cores on a node as well as using 192 cores on 4 nodes.
The text was updated successfully, but these errors were encountered: