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  1. .gitattributes +2 -0
  2. ket_md_seeds_2026-09-23/w7/md_stoich_acoh_s5.log +62 -0
  3. ket_md_seeds_2026-09-23/w7/md_surfvac_wateronly_s2.log +67 -0
  4. ket_md_seeds_2026-09-23/w7/stoich_acoh_s5.extxyz +180 -0
  5. ket_md_seeds_2026-09-23/w7/stoich_acoh_s5_uma_s5.traj +3 -0
  6. ket_md_seeds_2026-09-23/w7/stoich_acoh_s5_uma_s5_final.extxyz +180 -0
  7. ket_md_seeds_2026-09-23/w7/stoich_acoh_s5_uma_s5_log.json +0 -0
  8. ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2.extxyz +163 -0
  9. ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2.traj +3 -0
  10. ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2_final.extxyz +163 -0
  11. ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2_log.json +0 -0
.gitattributes CHANGED
@@ -66,3 +66,5 @@ ket_md_seeds_2026-09-23/w0/stoich_acohonly_s1_uma_s1.traj filter=lfs diff=lfs me
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  ket_md_seeds_2026-09-23/w0/stoich_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
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  ket_md_seeds_2026-09-23/w0/stoich_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w0/surfvac_acoh_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w0/surfvac_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w7/stoich_acoh_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w7/md_stoich_acoh_s5.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 12:09:34.176000 5266 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 38.575 s, E0 = -1419.6347 eV, natoms = 178
6
+ projected wall time for 50000 steps: 535.76 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 -1419.6347 T 459.0 K 0.0 step/s ETA nan h
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+ step 40000 40.00 ps Epot -1417.3840 T 535.4 K 15.7 step/s ETA 0.18 h
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+ step 41000 41.00 ps Epot -1417.0152 T 559.0 K 15.7 step/s ETA 0.16 h
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+ step 42000 42.00 ps Epot -1416.5353 T 575.7 K 15.7 step/s ETA 0.14 h
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+ step 43000 43.00 ps Epot -1417.5925 T 480.1 K 15.7 step/s ETA 0.12 h
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+ step 44000 44.00 ps Epot -1416.5147 T 573.9 K 15.7 step/s ETA 0.11 h
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+ step 45000 45.00 ps Epot -1416.4877 T 549.4 K 15.7 step/s ETA 0.09 h
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+ step 49000 49.00 ps Epot -1418.7570 T 539.4 K 15.6 step/s ETA 0.02 h
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+ step 50000 50.00 ps Epot -1416.8714 T 552.2 K 15.6 step/s ETA 0.00 h
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+ DONE /workspace/seeds/out/stoich_acoh_s5_uma_s5.traj frames=1001 wall=0.89 h
ket_md_seeds_2026-09-23/w7/md_surfvac_wateronly_s2.log ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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 11:18:50.106000 778 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/compile_fx.py:282: UserWarning: TensorFloat32 tensor cores for float32 matrix multiplication available but not enabled. Consider setting `torch.set_float32_matmul_precision('high')` for better performance.
6
+ warnings.warn(
7
+ W0923 11:18:51.103000 778 torch/_inductor/utils.py:1436] [3/0_1] Not enough SMs to use max_autotune_gemm mode
8
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/lowering.py:1696: FutureWarning: `torch._prims_common.check` is deprecated and will be removed in the future. Please use `torch._check*` functions instead.
9
+ check(
10
+ first force call 71.654 s, E0 = -1318.0382 eV, natoms = 161
11
+ projected wall time for 50000 steps: 995.19 h
12
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
13
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
14
+ /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.
15
+ warnings.warn(msg, FutureWarning)
16
+ step 0 0.00 ps Epot -1318.0382 T 531.3 K 0.0 step/s ETA nan h
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+ step 50000 50.00 ps Epot -1317.4277 T 493.7 K 17.0 step/s ETA 0.00 h
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+ DONE /workspace/seeds/out/surfvac_wateronly_s2_uma_s2.traj frames=1001 wall=0.82 h
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ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2_log.json ADDED
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