Datasets:

Seanmonami
/

mlip-stack-docker

@@ -93,3 +93,9 @@ ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1.traj filter=lfs diff=lfs
 ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
 ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
 ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text

 ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
 ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
 ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
+ket_md_followup_2026-09-24/wf0/vac2_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
+ket_md_followup_2026-09-24/wf0/vac2_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
+ket_md_followup_2026-09-24/wf0/vac2_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
+ket_md_followup_2026-09-24/wf0/vac4_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
+ket_md_followup_2026-09-24/wf0/vac4_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
+ket_md_followup_2026-09-24/wf0/vac4_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text

ket_md_followup_2026-09-24/wf0/md_vac2_wateronly_s1.log ADDED Viewed

	@@ -0,0 +1,67 @@

+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.
+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.
+WARNING:root:Model is being compiled this might take a while for the first time
+W0923 18:01:43.291000 1122 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
+/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.
+  warnings.warn(
+W0923 18:01:44.276000 1122 torch/_inductor/utils.py:1436] [3/0_1] Not enough SMs to use max_autotune_gemm mode
+/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.
+  check(
+first force call 68.955 s, E0 = -1308.1092 eV, natoms = 160
+projected wall time for 50000 steps: 957.71 h
+/workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
+  MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
+/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.
+  warnings.warn(msg, FutureWarning)
+step       0     0.00 ps  Epot   -1308.1092  T   421.1 K     0.0 step/s  ETA   nan h
+step    1000     1.00 ps  Epot   -1308.9597  T   567.7 K    18.6 step/s  ETA  0.73 h
+step    2000     2.00 ps  Epot   -1308.5668  T   531.5 K    18.1 step/s  ETA  0.74 h
+step    3000     3.00 ps  Epot   -1310.1485  T   515.1 K    18.0 step/s  ETA  0.73 h
+step    4000     4.00 ps  Epot   -1311.9291  T   522.6 K    17.8 step/s  ETA  0.72 h
+step    5000     5.00 ps  Epot   -1309.8576  T   462.0 K    17.7 step/s  ETA  0.71 h
+step    6000     6.00 ps  Epot   -1309.8945  T   569.7 K    17.7 step/s  ETA  0.69 h
+step    7000     7.00 ps  Epot   -1309.0791  T   516.4 K    17.6 step/s  ETA  0.68 h
+step    8000     8.00 ps  Epot   -1310.6454  T   607.2 K    17.6 step/s  ETA  0.66 h
+step    9000     9.00 ps  Epot   -1310.0510  T   586.3 K    17.5 step/s  ETA  0.65 h
+step   10000    10.00 ps  Epot   -1310.8008  T   610.2 K    17.5 step/s  ETA  0.63 h
+step   11000    11.00 ps  Epot   -1310.3459  T   581.1 K    17.5 step/s  ETA  0.62 h
+step   12000    12.00 ps  Epot   -1310.3173  T   554.1 K    17.4 step/s  ETA  0.61 h
+step   13000    13.00 ps  Epot   -1310.1454  T   535.5 K    17.4 step/s  ETA  0.59 h
+step   14000    14.00 ps  Epot   -1311.1311  T   536.3 K    17.4 step/s  ETA  0.58 h
+step   15000    15.00 ps  Epot   -1310.8572  T   473.9 K    17.3 step/s  ETA  0.56 h
+step   16000    16.00 ps  Epot   -1310.2651  T   493.6 K    17.3 step/s  ETA  0.54 h
+step   17000    17.00 ps  Epot   -1309.8395  T   525.4 K    17.3 step/s  ETA  0.53 h
+step   18000    18.00 ps  Epot   -1310.7335  T   530.3 K    17.3 step/s  ETA  0.51 h
+step   19000    19.00 ps  Epot   -1311.0046  T   573.9 K    17.3 step/s  ETA  0.50 h
+step   20000    20.00 ps  Epot   -1311.1520  T   605.7 K    17.3 step/s  ETA  0.48 h
+step   21000    21.00 ps  Epot   -1310.3008  T   549.3 K    17.3 step/s  ETA  0.47 h
+step   22000    22.00 ps  Epot   -1310.9643  T   568.2 K    17.3 step/s  ETA  0.45 h
+step   23000    23.00 ps  Epot   -1309.5870  T   492.0 K    17.3 step/s  ETA  0.43 h
+step   24000    24.00 ps  Epot   -1309.9748  T   606.0 K    17.3 step/s  ETA  0.42 h
+step   25000    25.00 ps  Epot   -1310.1641  T   534.6 K    17.3 step/s  ETA  0.40 h
+step   26000    26.00 ps  Epot   -1310.1917  T   603.0 K    17.3 step/s  ETA  0.39 h
+step   27000    27.00 ps  Epot   -1311.3332  T   548.1 K    17.3 step/s  ETA  0.37 h
+step   28000    28.00 ps  Epot   -1311.4691  T   511.7 K    17.3 step/s  ETA  0.35 h
+step   29000    29.00 ps  Epot   -1310.6003  T   499.3 K    17.3 step/s  ETA  0.34 h
+step   30000    30.00 ps  Epot   -1309.7728  T   454.2 K    17.3 step/s  ETA  0.32 h
+step   31000    31.00 ps  Epot   -1310.7227  T   605.8 K    17.3 step/s  ETA  0.30 h
+step   32000    32.00 ps  Epot   -1311.1447  T   546.1 K    17.3 step/s  ETA  0.29 h
+step   33000    33.00 ps  Epot   -1310.9231  T   531.5 K    17.3 step/s  ETA  0.27 h
+step   34000    34.00 ps  Epot   -1310.9670  T   526.2 K    17.3 step/s  ETA  0.26 h
+step   35000    35.00 ps  Epot   -1311.2667  T   506.2 K    17.3 step/s  ETA  0.24 h
+step   36000    36.00 ps  Epot   -1310.9129  T   544.2 K    17.3 step/s  ETA  0.22 h
+step   37000    37.00 ps  Epot   -1310.3776  T   477.5 K    17.3 step/s  ETA  0.21 h
+step   38000    38.00 ps  Epot   -1311.6257  T   534.3 K    17.3 step/s  ETA  0.19 h
+step   39000    39.00 ps  Epot   -1311.1118  T   525.8 K    17.3 step/s  ETA  0.18 h
+step   40000    40.00 ps  Epot   -1310.7526  T   523.1 K    17.3 step/s  ETA  0.16 h
+step   41000    41.00 ps  Epot   -1310.3301  T   512.1 K    17.3 step/s  ETA  0.14 h
+step   42000    42.00 ps  Epot   -1311.1390  T   494.5 K    17.3 step/s  ETA  0.13 h
+step   43000    43.00 ps  Epot   -1311.3460  T   508.1 K    17.3 step/s  ETA  0.11 h
+step   44000    44.00 ps  Epot   -1310.7062  T   526.4 K    17.3 step/s  ETA  0.10 h
+step   45000    45.00 ps  Epot   -1310.6895  T   547.7 K    17.3 step/s  ETA  0.08 h
+step   46000    46.00 ps  Epot   -1310.4109  T   604.1 K    17.3 step/s  ETA  0.06 h
+step   47000    47.00 ps  Epot   -1310.4120  T   557.7 K    17.3 step/s  ETA  0.05 h
+step   48000    48.00 ps  Epot   -1311.2312  T   623.3 K    17.3 step/s  ETA  0.03 h
+step   49000    49.00 ps  Epot   -1310.5129  T   535.3 K    17.3 step/s  ETA  0.02 h
+step   50000    50.00 ps  Epot   -1310.2342  T   558.4 K    17.3 step/s  ETA  0.00 h
+DONE /workspace/seeds/out/vac2_wateronly_s1_uma_s1.traj frames=1001 wall=0.80 h

ket_md_followup_2026-09-24/wf0/md_vac2_wateronly_s2.log ADDED Viewed

	@@ -0,0 +1,62 @@

+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.
+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.
+WARNING:root:Model is being compiled this might take a while for the first time
+W0923 18:51:24.461000 5708 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
+first force call 36.984 s, E0 = -1309.5516 eV, natoms = 160
+projected wall time for 50000 steps: 513.67 h
+/workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
+  MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
+/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.
+  warnings.warn(msg, FutureWarning)
+step       0     0.00 ps  Epot   -1309.5516  T   535.5 K     0.0 step/s  ETA   nan h
+step    1000     1.00 ps  Epot   -1309.2642  T   558.4 K    18.2 step/s  ETA  0.75 h
+step    2000     2.00 ps  Epot   -1310.1267  T   588.2 K    17.9 step/s  ETA  0.74 h
+step    3000     3.00 ps  Epot   -1310.6373  T   620.9 K    17.8 step/s  ETA  0.73 h
+step    4000     4.00 ps  Epot   -1309.1113  T   636.9 K    17.8 step/s  ETA  0.72 h
+step    5000     5.00 ps  Epot   -1307.7800  T   515.2 K    17.8 step/s  ETA  0.70 h
+step    6000     6.00 ps  Epot   -1309.6397  T   552.1 K    17.8 step/s  ETA  0.69 h
+step    7000     7.00 ps  Epot   -1309.4390  T   560.5 K    17.7 step/s  ETA  0.67 h
+step    8000     8.00 ps  Epot   -1309.2637  T   528.7 K    17.7 step/s  ETA  0.66 h
+step    9000     9.00 ps  Epot   -1308.9147  T   641.5 K    17.7 step/s  ETA  0.64 h
+step   10000    10.00 ps  Epot   -1308.3619  T   574.8 K    17.6 step/s  ETA  0.63 h
+step   11000    11.00 ps  Epot   -1309.3943  T   486.2 K    17.6 step/s  ETA  0.62 h
+step   12000    12.00 ps  Epot   -1310.2692  T   561.7 K    17.6 step/s  ETA  0.60 h
+step   13000    13.00 ps  Epot   -1310.7863  T   556.6 K    17.6 step/s  ETA  0.58 h
+step   14000    14.00 ps  Epot   -1308.8362  T   480.6 K    17.6 step/s  ETA  0.57 h
+step   15000    15.00 ps  Epot   -1308.3802  T   486.4 K    17.6 step/s  ETA  0.55 h
+step   16000    16.00 ps  Epot   -1310.1827  T   548.4 K    17.6 step/s  ETA  0.54 h
+step   17000    17.00 ps  Epot   -1310.2751  T   570.4 K    17.6 step/s  ETA  0.52 h
+step   18000    18.00 ps  Epot   -1311.0899  T   537.0 K    17.5 step/s  ETA  0.51 h
+step   19000    19.00 ps  Epot   -1309.8074  T   546.8 K    17.5 step/s  ETA  0.49 h
+step   20000    20.00 ps  Epot   -1310.3159  T   523.7 K    17.5 step/s  ETA  0.48 h
+step   21000    21.00 ps  Epot   -1310.6276  T   554.0 K    17.5 step/s  ETA  0.46 h
+step   22000    22.00 ps  Epot   -1310.5550  T   561.6 K    17.5 step/s  ETA  0.44 h
+step   23000    23.00 ps  Epot   -1310.7823  T   539.6 K    17.5 step/s  ETA  0.43 h
+step   24000    24.00 ps  Epot   -1311.2790  T   550.2 K    17.5 step/s  ETA  0.41 h
+step   25000    25.00 ps  Epot   -1311.2506  T   485.2 K    17.5 step/s  ETA  0.40 h
+step   26000    26.00 ps  Epot   -1310.8927  T   514.2 K    17.5 step/s  ETA  0.38 h
+step   27000    27.00 ps  Epot   -1310.1577  T   555.3 K    17.5 step/s  ETA  0.36 h
+step   28000    28.00 ps  Epot   -1310.1387  T   587.3 K    17.5 step/s  ETA  0.35 h
+step   29000    29.00 ps  Epot   -1311.9274  T   563.2 K    17.5 step/s  ETA  0.33 h
+step   30000    30.00 ps  Epot   -1311.2462  T   568.5 K    17.5 step/s  ETA  0.32 h
+step   31000    31.00 ps  Epot   -1310.4887  T   513.6 K    17.5 step/s  ETA  0.30 h
+step   32000    32.00 ps  Epot   -1310.1013  T   552.9 K    17.5 step/s  ETA  0.29 h
+step   33000    33.00 ps  Epot   -1310.6726  T   568.9 K    17.5 step/s  ETA  0.27 h
+step   34000    34.00 ps  Epot   -1310.4844  T   581.5 K    17.5 step/s  ETA  0.25 h
+step   35000    35.00 ps  Epot   -1310.2791  T   550.0 K    17.5 step/s  ETA  0.24 h
+step   36000    36.00 ps  Epot   -1310.9324  T   511.4 K    17.5 step/s  ETA  0.22 h
+step   37000    37.00 ps  Epot   -1310.1555  T   533.1 K    17.5 step/s  ETA  0.21 h
+step   38000    38.00 ps  Epot   -1310.1106  T   510.6 K    17.5 step/s  ETA  0.19 h
+step   39000    39.00 ps  Epot   -1310.1578  T   522.4 K    17.5 step/s  ETA  0.17 h
+step   40000    40.00 ps  Epot   -1311.3117  T   499.7 K    17.5 step/s  ETA  0.16 h
+step   41000    41.00 ps  Epot   -1311.2474  T   520.1 K    17.5 step/s  ETA  0.14 h
+step   42000    42.00 ps  Epot   -1311.5672  T   584.1 K    17.5 step/s  ETA  0.13 h
+step   43000    43.00 ps  Epot   -1311.1383  T   510.9 K    17.5 step/s  ETA  0.11 h
+step   44000    44.00 ps  Epot   -1311.3684  T   478.3 K    17.5 step/s  ETA  0.10 h
+step   45000    45.00 ps  Epot   -1310.2210  T   528.9 K    17.5 step/s  ETA  0.08 h
+step   46000    46.00 ps  Epot   -1310.5395  T   528.2 K    17.5 step/s  ETA  0.06 h
+step   47000    47.00 ps  Epot   -1311.2594  T   576.4 K    17.6 step/s  ETA  0.05 h
+step   48000    48.00 ps  Epot   -1311.2733  T   514.8 K    17.6 step/s  ETA  0.03 h
+step   49000    49.00 ps  Epot   -1310.7703  T   496.2 K    17.6 step/s  ETA  0.02 h
+step   50000    50.00 ps  Epot   -1311.0735  T   571.0 K    17.6 step/s  ETA  0.00 h
+DONE /workspace/seeds/out/vac2_wateronly_s2_uma_s2.traj frames=1001 wall=0.79 h

ket_md_followup_2026-09-24/wf0/md_vac2_wateronly_s3.log ADDED Viewed

	@@ -0,0 +1,62 @@

+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.
+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.
+WARNING:root:Model is being compiled this might take a while for the first time
+W0923 19:39:53.112000 6429 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
+first force call 35.099 s, E0 = -1309.0390 eV, natoms = 160
+projected wall time for 50000 steps: 487.49 h
+/workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
+  MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
+/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.
+  warnings.warn(msg, FutureWarning)
+step       0     0.00 ps  Epot   -1309.0390  T   534.7 K     0.0 step/s  ETA   nan h
+step    1000     1.00 ps  Epot   -1307.5423  T   599.5 K    18.2 step/s  ETA  0.75 h
+step    2000     2.00 ps  Epot   -1306.8343  T   569.6 K    17.9 step/s  ETA  0.74 h
+step    3000     3.00 ps  Epot   -1308.2678  T   554.9 K    17.9 step/s  ETA  0.73 h
+step    4000     4.00 ps  Epot   -1308.6832  T   538.0 K    17.9 step/s  ETA  0.71 h
+step    5000     5.00 ps  Epot   -1309.0606  T   512.9 K    17.9 step/s  ETA  0.70 h
+step    6000     6.00 ps  Epot   -1309.0824  T   618.9 K    17.8 step/s  ETA  0.69 h
+step    7000     7.00 ps  Epot   -1310.2707  T   556.2 K    17.7 step/s  ETA  0.67 h
+step    8000     8.00 ps  Epot   -1310.5185  T   630.5 K    17.7 step/s  ETA  0.66 h
+step    9000     9.00 ps  Epot   -1310.8780  T   535.5 K    17.7 step/s  ETA  0.64 h
+step   10000    10.00 ps  Epot   -1311.7950  T   550.1 K    17.7 step/s  ETA  0.63 h
+step   11000    11.00 ps  Epot   -1311.1855  T   491.3 K    17.7 step/s  ETA  0.61 h
+step   12000    12.00 ps  Epot   -1310.7030  T   461.6 K    17.7 step/s  ETA  0.60 h
+step   13000    13.00 ps  Epot   -1311.4044  T   491.2 K    17.6 step/s  ETA  0.58 h
+step   14000    14.00 ps  Epot   -1311.3234  T   583.5 K    17.6 step/s  ETA  0.57 h
+step   15000    15.00 ps  Epot   -1311.7480  T   542.3 K    17.6 step/s  ETA  0.55 h
+step   16000    16.00 ps  Epot   -1309.9569  T   462.6 K    17.6 step/s  ETA  0.54 h
+step   17000    17.00 ps  Epot   -1309.2427  T   537.6 K    17.6 step/s  ETA  0.52 h
+step   18000    18.00 ps  Epot   -1309.3288  T   600.9 K    17.6 step/s  ETA  0.51 h
+step   19000    19.00 ps  Epot   -1309.7155  T   635.0 K    17.6 step/s  ETA  0.49 h
+step   20000    20.00 ps  Epot   -1311.1295  T   569.3 K    17.6 step/s  ETA  0.47 h
+step   21000    21.00 ps  Epot   -1311.3914  T   566.3 K    17.6 step/s  ETA  0.46 h
+step   22000    22.00 ps  Epot   -1310.4855  T   552.3 K    17.6 step/s  ETA  0.44 h
+step   23000    23.00 ps  Epot   -1309.9281  T   504.9 K    17.6 step/s  ETA  0.43 h
+step   24000    24.00 ps  Epot   -1310.7774  T   563.8 K    17.5 step/s  ETA  0.41 h
+step   25000    25.00 ps  Epot   -1310.7938  T   468.5 K    17.5 step/s  ETA  0.40 h
+step   26000    26.00 ps  Epot   -1311.1125  T   600.2 K    17.6 step/s  ETA  0.38 h
+step   27000    27.00 ps  Epot   -1310.9134  T   555.9 K    17.6 step/s  ETA  0.36 h
+step   28000    28.00 ps  Epot   -1310.8010  T   594.7 K    17.6 step/s  ETA  0.35 h
+step   29000    29.00 ps  Epot   -1309.9626  T   483.8 K    17.6 step/s  ETA  0.33 h
+step   30000    30.00 ps  Epot   -1311.5583  T   574.8 K    17.5 step/s  ETA  0.32 h
+step   31000    31.00 ps  Epot   -1310.7690  T   532.9 K    17.5 step/s  ETA  0.30 h
+step   32000    32.00 ps  Epot   -1310.3526  T   495.7 K    17.5 step/s  ETA  0.28 h
+step   33000    33.00 ps  Epot   -1310.4924  T   470.8 K    17.5 step/s  ETA  0.27 h
+step   34000    34.00 ps  Epot   -1310.6949  T   610.1 K    17.5 step/s  ETA  0.25 h
+step   35000    35.00 ps  Epot   -1310.3454  T   562.4 K    17.5 step/s  ETA  0.24 h
+step   36000    36.00 ps  Epot   -1310.2020  T   536.9 K    17.5 step/s  ETA  0.22 h
+step   37000    37.00 ps  Epot   -1311.0651  T   520.7 K    17.5 step/s  ETA  0.21 h
+step   38000    38.00 ps  Epot   -1310.7418  T   507.4 K    17.5 step/s  ETA  0.19 h
+step   39000    39.00 ps  Epot   -1311.9826  T   534.1 K    17.5 step/s  ETA  0.17 h
+step   40000    40.00 ps  Epot   -1311.5887  T   527.8 K    17.5 step/s  ETA  0.16 h
+step   41000    41.00 ps  Epot   -1310.2942  T   521.9 K    17.5 step/s  ETA  0.14 h
+step   42000    42.00 ps  Epot   -1309.9027  T   530.2 K    17.5 step/s  ETA  0.13 h
+step   43000    43.00 ps  Epot   -1310.4704  T   515.9 K    17.5 step/s  ETA  0.11 h
+step   44000    44.00 ps  Epot   -1310.8038  T   533.5 K    17.5 step/s  ETA  0.10 h
+step   45000    45.00 ps  Epot   -1311.3924  T   546.9 K    17.5 step/s  ETA  0.08 h
+step   46000    46.00 ps  Epot   -1311.2570  T   456.3 K    17.5 step/s  ETA  0.06 h
+step   47000    47.00 ps  Epot   -1311.5808  T   508.8 K    17.5 step/s  ETA  0.05 h
+step   48000    48.00 ps  Epot   -1310.5658  T   501.5 K    17.5 step/s  ETA  0.03 h
+step   49000    49.00 ps  Epot   -1310.0462  T   571.3 K    17.5 step/s  ETA  0.02 h
+step   50000    50.00 ps  Epot   -1311.0957  T   570.2 K    17.5 step/s  ETA  0.00 h
+DONE /workspace/seeds/out/vac2_wateronly_s3_uma_s3.traj frames=1001 wall=0.79 h

ket_md_followup_2026-09-24/wf0/md_vac4_wateronly_s1.log ADDED Viewed

	@@ -0,0 +1,62 @@

+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.
+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.
+WARNING:root:Model is being compiled this might take a while for the first time
+W0923 20:28:23.560000 7137 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
+first force call 36.585 s, E0 = -1289.2445 eV, natoms = 158
+projected wall time for 50000 steps: 508.12 h
+/workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
+  MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
+/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.
+  warnings.warn(msg, FutureWarning)
+step       0     0.00 ps  Epot   -1289.2445  T   426.6 K     0.0 step/s  ETA   nan h
+step    1000     1.00 ps  Epot   -1291.5895  T   600.6 K    18.6 step/s  ETA  0.73 h
+step    2000     2.00 ps  Epot   -1292.2107  T   614.2 K    18.3 step/s  ETA  0.73 h
+step    3000     3.00 ps  Epot   -1295.5511  T   647.5 K    18.1 step/s  ETA  0.72 h
+step    4000     4.00 ps  Epot   -1295.1288  T   542.5 K    18.0 step/s  ETA  0.71 h
+step    5000     5.00 ps  Epot   -1294.3260  T   484.1 K    18.0 step/s  ETA  0.70 h
+step    6000     6.00 ps  Epot   -1296.0451  T   586.0 K    17.9 step/s  ETA  0.68 h
+step    7000     7.00 ps  Epot   -1294.1214  T   560.7 K    17.9 step/s  ETA  0.67 h
+step    8000     8.00 ps  Epot   -1295.5372  T   594.6 K    17.9 step/s  ETA  0.65 h
+step    9000     9.00 ps  Epot   -1295.8294  T   543.6 K    17.9 step/s  ETA  0.64 h
+step   10000    10.00 ps  Epot   -1296.2100  T   553.2 K    17.8 step/s  ETA  0.62 h
+step   11000    11.00 ps  Epot   -1296.4617  T   578.2 K    17.8 step/s  ETA  0.61 h
+step   12000    12.00 ps  Epot   -1297.4657  T   520.5 K    17.8 step/s  ETA  0.59 h
+step   13000    13.00 ps  Epot   -1297.1825  T   568.9 K    17.8 step/s  ETA  0.58 h
+step   14000    14.00 ps  Epot   -1296.5622  T   438.1 K    17.8 step/s  ETA  0.56 h
+step   15000    15.00 ps  Epot   -1297.2333  T   481.6 K    17.8 step/s  ETA  0.55 h
+step   16000    16.00 ps  Epot   -1297.5447  T   478.8 K    17.8 step/s  ETA  0.53 h
+step   17000    17.00 ps  Epot   -1297.1331  T   476.5 K    17.8 step/s  ETA  0.51 h
+step   18000    18.00 ps  Epot   -1296.4301  T   463.0 K    17.8 step/s  ETA  0.50 h
+step   19000    19.00 ps  Epot   -1295.9669  T   572.6 K    17.8 step/s  ETA  0.48 h
+step   20000    20.00 ps  Epot   -1296.2137  T   537.5 K    17.8 step/s  ETA  0.47 h
+step   21000    21.00 ps  Epot   -1297.1639  T   631.6 K    17.8 step/s  ETA  0.45 h
+step   22000    22.00 ps  Epot   -1297.5638  T   544.3 K    17.8 step/s  ETA  0.44 h
+step   23000    23.00 ps  Epot   -1295.7243  T   538.3 K    17.8 step/s  ETA  0.42 h
+step   24000    24.00 ps  Epot   -1296.2691  T   567.0 K    17.8 step/s  ETA  0.41 h
+step   25000    25.00 ps  Epot   -1297.1120  T   506.9 K    17.8 step/s  ETA  0.39 h
+step   26000    26.00 ps  Epot   -1296.2961  T   556.9 K    17.8 step/s  ETA  0.38 h
+step   27000    27.00 ps  Epot   -1296.2907  T   556.3 K    17.8 step/s  ETA  0.36 h
+step   28000    28.00 ps  Epot   -1295.4514  T   542.4 K    17.8 step/s  ETA  0.34 h
+step   29000    29.00 ps  Epot   -1296.0617  T   559.5 K    17.8 step/s  ETA  0.33 h
+step   30000    30.00 ps  Epot   -1296.3429  T   558.7 K    17.8 step/s  ETA  0.31 h
+step   31000    31.00 ps  Epot   -1296.4577  T   531.5 K    17.8 step/s  ETA  0.30 h
+step   32000    32.00 ps  Epot   -1297.1379  T   462.8 K    17.8 step/s  ETA  0.28 h
+step   33000    33.00 ps  Epot   -1296.7941  T   540.0 K    17.8 step/s  ETA  0.27 h
+step   34000    34.00 ps  Epot   -1297.3738  T   517.1 K    17.8 step/s  ETA  0.25 h
+step   35000    35.00 ps  Epot   -1295.8087  T   579.9 K    17.7 step/s  ETA  0.23 h
+step   36000    36.00 ps  Epot   -1296.7342  T   513.8 K    17.7 step/s  ETA  0.22 h
+step   37000    37.00 ps  Epot   -1295.7139  T   548.8 K    17.7 step/s  ETA  0.20 h
+step   38000    38.00 ps  Epot   -1296.8082  T   565.4 K    17.7 step/s  ETA  0.19 h
+step   39000    39.00 ps  Epot   -1295.9303  T   569.8 K    17.7 step/s  ETA  0.17 h
+step   40000    40.00 ps  Epot   -1296.3960  T   616.0 K    17.7 step/s  ETA  0.16 h
+step   41000    41.00 ps  Epot   -1296.1501  T   558.6 K    17.8 step/s  ETA  0.14 h
+step   42000    42.00 ps  Epot   -1295.2718  T   605.9 K    17.8 step/s  ETA  0.13 h
+step   43000    43.00 ps  Epot   -1296.0949  T   587.8 K    17.8 step/s  ETA  0.11 h
+step   44000    44.00 ps  Epot   -1297.3417  T   569.4 K    17.8 step/s  ETA  0.09 h
+step   45000    45.00 ps  Epot   -1297.0736  T   580.0 K    17.8 step/s  ETA  0.08 h
+step   46000    46.00 ps  Epot   -1296.4870  T   514.9 K    17.8 step/s  ETA  0.06 h
+step   47000    47.00 ps  Epot   -1295.9053  T   514.4 K    17.8 step/s  ETA  0.05 h
+step   48000    48.00 ps  Epot   -1297.2764  T   522.8 K    17.8 step/s  ETA  0.03 h
+step   49000    49.00 ps  Epot   -1296.1095  T   446.1 K    17.8 step/s  ETA  0.02 h
+step   50000    50.00 ps  Epot   -1296.3267  T   542.6 K    17.8 step/s  ETA  0.00 h
+DONE /workspace/seeds/out/vac4_wateronly_s1_uma_s1.traj frames=1001 wall=0.78 h

ket_md_followup_2026-09-24/wf0/md_vac4_wateronly_s2.log ADDED Viewed

	@@ -0,0 +1,62 @@

+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.
+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.
+WARNING:root:Model is being compiled this might take a while for the first time
+W0923 21:16:15.021000 7845 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
+first force call 36.546 s, E0 = -1290.8079 eV, natoms = 158
+projected wall time for 50000 steps: 507.58 h
+/workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
+  MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
+/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.
+  warnings.warn(msg, FutureWarning)
+step       0     0.00 ps  Epot   -1290.8079  T   541.5 K     0.0 step/s  ETA   nan h
+step    1000     1.00 ps  Epot   -1292.2760  T   609.9 K    18.7 step/s  ETA  0.73 h
+step    2000     2.00 ps  Epot   -1292.3869  T   536.9 K    18.4 step/s  ETA  0.72 h
+step    3000     3.00 ps  Epot   -1294.1940  T   514.7 K    18.4 step/s  ETA  0.71 h
+step    4000     4.00 ps  Epot   -1294.7344  T   568.0 K    18.3 step/s  ETA  0.70 h
+step    5000     5.00 ps  Epot   -1296.6062  T   517.1 K    18.3 step/s  ETA  0.68 h
+step    6000     6.00 ps  Epot   -1296.8875  T   508.4 K    18.2 step/s  ETA  0.67 h
+step    7000     7.00 ps  Epot   -1296.0677  T   527.6 K    18.2 step/s  ETA  0.66 h
+step    8000     8.00 ps  Epot   -1296.5342  T   593.0 K    18.2 step/s  ETA  0.64 h
+step    9000     9.00 ps  Epot   -1297.0228  T   583.0 K    18.2 step/s  ETA  0.63 h
+step   10000    10.00 ps  Epot   -1295.7435  T   567.2 K    18.1 step/s  ETA  0.61 h
+step   11000    11.00 ps  Epot   -1296.4995  T   538.4 K    18.1 step/s  ETA  0.60 h
+step   12000    12.00 ps  Epot   -1296.6202  T   590.9 K    18.1 step/s  ETA  0.58 h
+step   13000    13.00 ps  Epot   -1296.3996  T   547.2 K    18.1 step/s  ETA  0.57 h
+step   14000    14.00 ps  Epot   -1296.7725  T   544.2 K    18.1 step/s  ETA  0.55 h
+step   15000    15.00 ps  Epot   -1296.9366  T   565.1 K    18.1 step/s  ETA  0.54 h
+step   16000    16.00 ps  Epot   -1296.9781  T   561.4 K    18.1 step/s  ETA  0.52 h
+step   17000    17.00 ps  Epot   -1296.5391  T   503.1 K    18.1 step/s  ETA  0.51 h
+step   18000    18.00 ps  Epot   -1296.5718  T   513.0 K    18.1 step/s  ETA  0.49 h
+step   19000    19.00 ps  Epot   -1296.6519  T   541.6 K    18.1 step/s  ETA  0.48 h
+step   20000    20.00 ps  Epot   -1297.1497  T   556.3 K    18.1 step/s  ETA  0.46 h
+step   21000    21.00 ps  Epot   -1296.8392  T   537.3 K    18.1 step/s  ETA  0.44 h
+step   22000    22.00 ps  Epot   -1296.3530  T   461.6 K    18.1 step/s  ETA  0.43 h
+step   23000    23.00 ps  Epot   -1297.5172  T   559.3 K    18.1 step/s  ETA  0.41 h
+step   24000    24.00 ps  Epot   -1296.5491  T   493.5 K    18.1 step/s  ETA  0.40 h
+step   25000    25.00 ps  Epot   -1296.8978  T   479.3 K    18.1 step/s  ETA  0.38 h
+step   26000    26.00 ps  Epot   -1296.2619  T   563.5 K    18.1 step/s  ETA  0.37 h
+step   27000    27.00 ps  Epot   -1297.2780  T   590.5 K    18.1 step/s  ETA  0.35 h
+step   28000    28.00 ps  Epot   -1297.0528  T   514.5 K    18.1 step/s  ETA  0.34 h
+step   29000    29.00 ps  Epot   -1295.9729  T   533.1 K    18.1 step/s  ETA  0.32 h
+step   30000    30.00 ps  Epot   -1296.5094  T   565.4 K    18.1 step/s  ETA  0.31 h
+step   31000    31.00 ps  Epot   -1294.9572  T   510.7 K    18.1 step/s  ETA  0.29 h
+step   32000    32.00 ps  Epot   -1297.0674  T   567.3 K    18.1 step/s  ETA  0.28 h
+step   33000    33.00 ps  Epot   -1297.6313  T   558.5 K    18.1 step/s  ETA  0.26 h
+step   34000    34.00 ps  Epot   -1295.7562  T   519.7 K    18.1 step/s  ETA  0.25 h
+step   35000    35.00 ps  Epot   -1296.6015  T   512.4 K    18.1 step/s  ETA  0.23 h
+step   36000    36.00 ps  Epot   -1296.6720  T   461.7 K    18.1 step/s  ETA  0.21 h
+step   37000    37.00 ps  Epot   -1296.9496  T   505.9 K    18.1 step/s  ETA  0.20 h
+step   38000    38.00 ps  Epot   -1296.8348  T   506.9 K    18.1 step/s  ETA  0.18 h
+step   39000    39.00 ps  Epot   -1297.4392  T   635.8 K    18.1 step/s  ETA  0.17 h
+step   40000    40.00 ps  Epot   -1295.5980  T   553.6 K    18.1 step/s  ETA  0.15 h
+step   41000    41.00 ps  Epot   -1296.0022  T   614.9 K    18.1 step/s  ETA  0.14 h
+step   42000    42.00 ps  Epot   -1296.4625  T   582.3 K    18.1 step/s  ETA  0.12 h
+step   43000    43.00 ps  Epot   -1296.5313  T   601.8 K    18.1 step/s  ETA  0.11 h
+step   44000    44.00 ps  Epot   -1296.7108  T   542.6 K    18.1 step/s  ETA  0.09 h
+step   45000    45.00 ps  Epot   -1295.9339  T   563.6 K    18.1 step/s  ETA  0.08 h
+step   46000    46.00 ps  Epot   -1294.9577  T   554.4 K    18.1 step/s  ETA  0.06 h
+step   47000    47.00 ps  Epot   -1295.9760  T   549.4 K    18.1 step/s  ETA  0.05 h
+step   48000    48.00 ps  Epot   -1296.5010  T   532.4 K    18.1 step/s  ETA  0.03 h
+step   49000    49.00 ps  Epot   -1297.4758  T   499.2 K    18.1 step/s  ETA  0.02 h
+step   50000    50.00 ps  Epot   -1296.3797  T   543.4 K    18.1 step/s  ETA  0.00 h
+DONE /workspace/seeds/out/vac4_wateronly_s2_uma_s2.traj frames=1001 wall=0.77 h

ket_md_followup_2026-09-24/wf0/md_vac4_wateronly_s3.log ADDED Viewed

	@@ -0,0 +1,62 @@

+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.
+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.
+WARNING:root:Model is being compiled this might take a while for the first time
+W0923 22:03:13.344000 8550 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
+first force call 35.634 s, E0 = -1290.1786 eV, natoms = 158
+projected wall time for 50000 steps: 494.91 h
+/workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
+  MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
+/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.
+  warnings.warn(msg, FutureWarning)
+step       0     0.00 ps  Epot   -1290.1786  T   535.2 K     0.0 step/s  ETA   nan h
+step    1000     1.00 ps  Epot   -1291.7053  T   659.4 K    18.3 step/s  ETA  0.75 h
+step    2000     2.00 ps  Epot   -1293.0624  T   577.3 K    18.2 step/s  ETA  0.73 h
+step    3000     3.00 ps  Epot   -1293.2088  T   583.1 K    18.2 step/s  ETA  0.72 h
+step    4000     4.00 ps  Epot   -1292.1346  T   518.6 K    18.3 step/s  ETA  0.70 h
+step    5000     5.00 ps  Epot   -1294.4276  T   543.0 K    18.3 step/s  ETA  0.68 h
+step    6000     6.00 ps  Epot   -1294.8502  T   499.8 K    18.3 step/s  ETA  0.67 h
+step    7000     7.00 ps  Epot   -1294.8381  T   521.5 K    18.3 step/s  ETA  0.65 h
+step    8000     8.00 ps  Epot   -1293.3449  T   459.1 K    18.3 step/s  ETA  0.64 h
+step    9000     9.00 ps  Epot   -1295.0111  T   566.2 K    18.4 step/s  ETA  0.62 h
+step   10000    10.00 ps  Epot   -1293.7009  T   628.5 K    18.4 step/s  ETA  0.60 h
+step   11000    11.00 ps  Epot   -1294.1054  T   570.7 K    18.4 step/s  ETA  0.59 h
+step   12000    12.00 ps  Epot   -1293.4269  T   555.3 K    18.4 step/s  ETA  0.57 h
+step   13000    13.00 ps  Epot   -1293.6465  T   606.6 K    18.4 step/s  ETA  0.56 h
+step   14000    14.00 ps  Epot   -1294.4589  T   575.3 K    18.4 step/s  ETA  0.54 h
+step   15000    15.00 ps  Epot   -1294.1950  T   517.5 K    18.4 step/s  ETA  0.53 h
+step   16000    16.00 ps  Epot   -1295.0096  T   530.5 K    18.4 step/s  ETA  0.51 h
+step   17000    17.00 ps  Epot   -1294.3496  T   548.1 K    18.4 step/s  ETA  0.50 h
+step   18000    18.00 ps  Epot   -1293.1539  T   515.2 K    18.4 step/s  ETA  0.48 h
+step   19000    19.00 ps  Epot   -1293.4877  T   566.7 K    18.4 step/s  ETA  0.47 h
+step   20000    20.00 ps  Epot   -1292.6265  T   544.0 K    18.4 step/s  ETA  0.45 h
+step   21000    21.00 ps  Epot   -1293.6229  T   585.6 K    18.4 step/s  ETA  0.44 h
+step   22000    22.00 ps  Epot   -1295.3932  T   626.3 K    18.4 step/s  ETA  0.42 h
+step   23000    23.00 ps  Epot   -1295.4914  T   631.7 K    18.4 step/s  ETA  0.41 h
+step   24000    24.00 ps  Epot   -1295.1054  T   562.8 K    18.4 step/s  ETA  0.39 h
+step   25000    25.00 ps  Epot   -1294.5720  T   539.8 K    18.4 step/s  ETA  0.38 h
+step   26000    26.00 ps  Epot   -1294.6667  T   614.2 K    18.4 step/s  ETA  0.36 h
+step   27000    27.00 ps  Epot   -1295.3225  T   562.0 K    18.4 step/s  ETA  0.35 h
+step   28000    28.00 ps  Epot   -1296.2020  T   609.5 K    18.3 step/s  ETA  0.33 h
+step   29000    29.00 ps  Epot   -1295.7198  T   542.7 K    18.3 step/s  ETA  0.32 h
+step   30000    30.00 ps  Epot   -1295.2165  T   565.7 K    18.3 step/s  ETA  0.30 h
+step   31000    31.00 ps  Epot   -1295.6313  T   497.7 K    18.3 step/s  ETA  0.29 h
+step   32000    32.00 ps  Epot   -1296.6245  T   534.3 K    18.3 step/s  ETA  0.27 h
+step   33000    33.00 ps  Epot   -1297.5372  T   510.1 K    18.3 step/s  ETA  0.26 h
+step   34000    34.00 ps  Epot   -1296.8637  T   510.2 K    18.3 step/s  ETA  0.24 h
+step   35000    35.00 ps  Epot   -1297.2495  T   546.2 K    18.3 step/s  ETA  0.23 h
+step   36000    36.00 ps  Epot   -1296.0191  T   532.5 K    18.3 step/s  ETA  0.21 h
+step   37000    37.00 ps  Epot   -1296.1332  T   519.6 K    18.3 step/s  ETA  0.20 h
+step   38000    38.00 ps  Epot   -1296.5664  T   482.6 K    18.3 step/s  ETA  0.18 h
+step   39000    39.00 ps  Epot   -1297.6373  T   525.8 K    18.2 step/s  ETA  0.17 h
+step   40000    40.00 ps  Epot   -1296.9917  T   541.3 K    18.2 step/s  ETA  0.15 h
+step   41000    41.00 ps  Epot   -1296.5796  T   562.3 K    18.2 step/s  ETA  0.14 h
+step   42000    42.00 ps  Epot   -1296.0696  T   527.9 K    18.2 step/s  ETA  0.12 h
+step   43000    43.00 ps  Epot   -1295.9330  T   526.1 K    18.2 step/s  ETA  0.11 h
+step   44000    44.00 ps  Epot   -1296.4141  T   520.3 K    18.2 step/s  ETA  0.09 h
+step   45000    45.00 ps  Epot   -1295.4024  T   503.4 K    18.2 step/s  ETA  0.08 h
+step   46000    46.00 ps  Epot   -1295.7262  T   477.2 K    18.2 step/s  ETA  0.06 h
+step   47000    47.00 ps  Epot   -1295.2225  T   510.8 K    18.2 step/s  ETA  0.05 h
+step   48000    48.00 ps  Epot   -1296.0463  T   500.5 K    18.2 step/s  ETA  0.03 h
+step   49000    49.00 ps  Epot   -1295.3384  T   544.0 K    18.2 step/s  ETA  0.02 h
+step   50000    50.00 ps  Epot   -1296.5861  T   580.8 K    18.2 step/s  ETA  0.00 h
+DONE /workspace/seeds/out/vac4_wateronly_s3_uma_s3.traj frames=1001 wall=0.76 h

ket_md_followup_2026-09-24/wf0/vac2_wateronly_s1.extxyz ADDED Viewed

	@@ -0,0 +1,162 @@

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ket_md_followup_2026-09-24/wf0/vac2_wateronly_s1_uma_s1.traj ADDED Viewed

	@@ -0,0 +1,3 @@

+version https://git-lfs.github.com/spec/v1
+oid sha256:df90526062b269170b4ab9c764c7c38324159cf0860d7fc24bcf97bccb37dc6a
+size 10285259

ket_md_followup_2026-09-24/wf0/vac2_wateronly_s1_uma_s1_final.extxyz ADDED Viewed

	@@ -0,0 +1,162 @@

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ket_md_followup_2026-09-24/wf0/vac2_wateronly_s1_uma_s1_log.json ADDED Viewed

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ket_md_followup_2026-09-24/wf0/vac2_wateronly_s2_uma_s2_log.json ADDED Viewed

The diff for this file is too large to render. See raw diff

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ket_md_followup_2026-09-24/wf0/vac2_wateronly_s3_uma_s3.traj ADDED Viewed

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ket_md_followup_2026-09-24/wf0/vac2_wateronly_s3_uma_s3_log.json ADDED Viewed

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ket_md_followup_2026-09-24/wf0/vac4_wateronly_s1.extxyz ADDED Viewed

	@@ -0,0 +1,160 @@

+158
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ket_md_followup_2026-09-24/wf0/vac4_wateronly_s1_uma_s1_log.json ADDED Viewed

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ket_md_followup_2026-09-24/wf0/vac4_wateronly_s2_uma_s2_log.json ADDED Viewed

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ket_md_followup_2026-09-24/wf0/vac4_wateronly_s3_uma_s3_final.extxyz ADDED Viewed

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ket_md_followup_2026-09-24/wf0/vac4_wateronly_s3_uma_s3_log.json ADDED Viewed

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