Comments (1)
Hi @YukeLi-chem, this is as expected, because every time after DFT is called, lammps is restarted from the last step before DFT, and therefore it will recalculate the last step. That is why the thermo info is printed twice. If you want to use it for post analysis, you can remove the duplicated lines and make plots
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Related Issues (20)
- Compiling LAMMPS with KOKKOS Library Failing with FLARE HOT 6
- MemoryError calling GaussianProcess HOT 1
- Wrong `QE` DFT calculator name in GoogleColab tutorial? HOT 2
- Building with classic intel compilers fails: null pointer
- Coogle colab tutorial is missing HOT 2
- Time of Update GP (s) increases a lot as more DFT calls HOT 1
- otf run hangs at the very first step
- Trajectory extraction HOT 7
- 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
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