Comments (2)
one more observation. multiprocess.cpu_count() gives total number of cpu on the node, not the number requested by slurm. This also needs to be fixed.
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The problem is in the gp.py predict function. It nests a parallelized function (set_L_alpha) in another parallelized function. I'll quickly fix this bug. But the multiprocessing model should be further improve.
from flare.
Related Issues (20)
- OTF SGP models with force_only=True, not working with OTF.from_checkpint() HOT 2
- Output file inquire HOT 3
- Is the specific coarse-grain version available? HOT 1
- seg fault when predicting local uncertainty with trained sgp calculator HOT 4
- Potential Parallelism for Hyperparameter Tuning
- Execluding some species from training HOT 1
- Bug: Python API cannot save trained model (Segmentation fault, list index out of range) HOT 3
- Adding 'Select' atomic environments to a pre-trained SGP Model using off-line training HOT 3
- Can't clone flare on windows because of tests/test_files/output_files/. Possibly OUTCAR naming not allowed on windows HOT 1
- Google Colab FLARE+LAMMPS crashing HOT 3
- About Mapped GP HOT 1
- Mapped Model in LAMMPS inaccurate compared to ASE SGP Model HOT 4
- Mapped GP Model Grid Options for SGP HOT 2
- How to accelerate training with large dataset HOT 4
- Can't access tutorial notebooks on Colab HOT 2
- Can not exclude stresses from training HOT 4
- Wrong parsing of the results which sticks numbers together.
- Supercell selection in offline training for 2 different systems
- Hyperparameter optimization giving abnormally high energy noise
- AssertionError thermostat.shape HOT 1
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from flare.