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  1. .gitattributes +2 -0
  2. ket_md_followup_2026-09-24/wf3/md_surfvac_water12100ps_s1.log +117 -0
  3. ket_md_followup_2026-09-24/wf3/md_surfvac_water12100ps_s2.log +112 -0
  4. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1.extxyz +181 -0
  5. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1_uma_s1.traj +3 -0
  6. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1_uma_s1_final.extxyz +181 -0
  7. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1_uma_s1_log.json +0 -0
  8. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2.extxyz +181 -0
  9. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2_uma_s2.traj +3 -0
  10. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2_uma_s2_final.extxyz +181 -0
  11. ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2_uma_s2_log.json +0 -0
.gitattributes CHANGED
@@ -91,3 +91,5 @@ ket_md_seeds_2026-09-23/w20/surfvac_acoh_s4_uma_s4.traj filter=lfs diff=lfs merg
91
  ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
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  ket_md_seeds_2026-09-23/w21/stoich_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
92
  ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w21/surfvac_wateronly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
94
+ ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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+ 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/wf3/md_surfvac_water12100ps_s1.log ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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 18:09:09.604000 837 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 18:09:11.743000 837 torch/_inductor/utils.py:1436] [3/0_1] Not enough SMs to use max_autotune_gemm mode
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+ /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 112.047 s, E0 = -1402.0096 eV, natoms = 179
11
+ projected wall time for 100000 steps: 3112.42 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)
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+ step 0 0.00 ps Epot -1402.0096 T 449.9 K 0.0 step/s ETA nan h
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+ step 1000 1.00 ps Epot -1402.2284 T 496.7 K 16.6 step/s ETA 1.66 h
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97
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100
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111
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113
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116
+ step 100000 100.00 ps Epot -1405.1146 T 551.2 K 15.8 step/s ETA 0.00 h
117
+ DONE /workspace/seeds/out/surfvac_water12100ps_s1_uma_s1.traj frames=2001 wall=1.76 h
ket_md_followup_2026-09-24/wf3/md_surfvac_water12100ps_s2.log ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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 19:57:03.127000 5501 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 49.311 s, E0 = -1400.9683 eV, natoms = 179
6
+ projected wall time for 100000 steps: 1369.74 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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ket_md_followup_2026-09-24/wf3/surfvac_water12100ps_s2_uma_s2_log.json ADDED
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