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  1. .gitattributes +1 -0
  2. ket_md_followup_2026-09-24/wlong1/md_surfvac_acoh200ps_s1.log +217 -0
  3. ket_md_followup_2026-09-24/wlong1/surfvac_acoh200ps_s1.extxyz +179 -0
  4. ket_md_followup_2026-09-24/wlong1/surfvac_acoh200ps_s1_uma_s1.traj +3 -0
  5. ket_md_followup_2026-09-24/wlong1/surfvac_acoh200ps_s1_uma_s1_final.extxyz +179 -0
  6. ket_md_followup_2026-09-24/wlong1/surfvac_acoh200ps_s1_uma_s1_log.json +0 -0
.gitattributes CHANGED
@@ -99,3 +99,4 @@ ket_md_followup_2026-09-24/wf0/vac2_wateronly_s3_uma_s3.traj filter=lfs diff=lfs
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  ket_md_followup_2026-09-24/wf0/vac4_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_followup_2026-09-24/wf0/vac4_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_followup_2026-09-24/wf0/vac4_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
 
 
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  ket_md_followup_2026-09-24/wf0/vac4_wateronly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_followup_2026-09-24/wf0/vac4_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_followup_2026-09-24/wf0/vac4_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
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+ ket_md_followup_2026-09-24/wlong1/surfvac_acoh200ps_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
ket_md_followup_2026-09-24/wlong1/md_surfvac_acoh200ps_s1.log ADDED
@@ -0,0 +1,217 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ 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.
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+ 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.
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+ WARNING:root:Model is being compiled this might take a while for the first time
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+ W0924 03:47:08.592000 975 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
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+ /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.
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+ warnings.warn(
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+ W0924 03:47:09.250000 975 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.
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+ check(
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+ first force call 50.508 s, E0 = -1411.6538 eV, natoms = 177
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+ projected wall time for 200000 steps: 2806.02 h
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+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
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+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
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+ /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.
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+ warnings.warn(msg, FutureWarning)
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ket_md_followup_2026-09-24/wlong1/surfvac_acoh200ps_s1_uma_s1_log.json ADDED
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