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  1. .gitattributes +2 -0
  2. ket_md_seeds_2026-09-23/w20/md_stoich_acoh_s3.log +62 -0
  3. ket_md_seeds_2026-09-23/w20/md_surfvac_acoh_s4.log +62 -0
  4. ket_md_seeds_2026-09-23/w20/stoich_acoh_s3.extxyz +180 -0
  5. ket_md_seeds_2026-09-23/w20/stoich_acoh_s3_uma_s3.traj +3 -0
  6. ket_md_seeds_2026-09-23/w20/stoich_acoh_s3_uma_s3_final.extxyz +180 -0
  7. ket_md_seeds_2026-09-23/w20/stoich_acoh_s3_uma_s3_log.json +0 -0
  8. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4.extxyz +179 -0
  9. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4.traj +3 -0
  10. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4_final.extxyz +179 -0
  11. ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4_log.json +0 -0
.gitattributes CHANGED
@@ -86,3 +86,5 @@ ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5.traj filter=lfs diff=lfs merg
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  ket_md_seeds_2026-09-23/w21/stoich_acoh_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
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  ket_md_seeds_2026-09-23/w21/stoich_acoh_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
88
  ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
89
+ ket_md_seeds_2026-09-23/w20/stoich_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w20/md_stoich_acoh_s3.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 14:22:26.735000 6518 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 22.913 s, E0 = -1420.4041 eV, natoms = 178
6
+ projected wall time for 50000 steps: 318.24 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1420.4041 T 510.8 K 0.0 step/s ETA nan h
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+ step 42000 42.00 ps Epot -1415.8785 T 468.8 K 22.2 step/s ETA 0.10 h
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+ step 43000 43.00 ps Epot -1417.5941 T 501.3 K 22.2 step/s ETA 0.09 h
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+ step 50000 50.00 ps Epot -1417.0200 T 583.8 K 22.2 step/s ETA 0.00 h
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+ DONE /workspace/seeds/out/stoich_acoh_s3_uma_s3.traj frames=1001 wall=0.62 h
ket_md_seeds_2026-09-23/w20/md_surfvac_acoh_s4.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 15:00:32.364000 7006 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 23.017 s, E0 = -1411.1780 eV, natoms = 177
6
+ projected wall time for 50000 steps: 319.68 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
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+ step 50000 50.00 ps Epot -1411.4384 T 509.7 K 22.4 step/s ETA 0.00 h
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+ DONE /workspace/seeds/out/surfvac_acoh_s4_uma_s4.traj frames=1001 wall=0.62 h
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ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4_log.json ADDED
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