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  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w21/md_stoich_acoh_s2.log +67 -0
  3. ket_md_seeds_2026-09-23/w21/md_stoich_wateronly_s5.log +62 -0
  4. ket_md_seeds_2026-09-23/w21/md_surfvac_acoh_s3.log +62 -0
  5. ket_md_seeds_2026-09-23/w21/stoich_acoh_s2.extxyz +180 -0
  6. ket_md_seeds_2026-09-23/w21/stoich_acoh_s2_uma_s2.traj +3 -0
  7. ket_md_seeds_2026-09-23/w21/stoich_acoh_s2_uma_s2_final.extxyz +180 -0
  8. ket_md_seeds_2026-09-23/w21/stoich_acoh_s2_uma_s2_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5.extxyz +164 -0
  10. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5_uma_s5.traj +3 -0
  11. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5_uma_s5_final.extxyz +164 -0
  12. ket_md_seeds_2026-09-23/w21/stoich_wateronly_s5_uma_s5_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3.extxyz +179 -0
  14. ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3.traj +3 -0
  15. ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3_final.extxyz +179 -0
  16. ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3_log.json +0 -0
.gitattributes CHANGED
@@ -83,3 +83,6 @@ ket_md_seeds_2026-09-23/w24/surfvac_acohonly_s5_uma_s5.traj filter=lfs diff=lfs
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  ket_md_seeds_2026-09-23/w20/stoich_acoh_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
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  ket_md_seeds_2026-09-23/w20/stoich_acoh_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w20/stoich_acohonly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
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  ket_md_seeds_2026-09-23/w20/surfvac_acoh_s5_uma_s5.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
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+ ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w21/md_stoich_acoh_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 11:31:04.321000 744 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 11:31:06.993000 744 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 129.718 s, E0 = -1420.1824 eV, natoms = 178
11
+ projected wall time for 50000 steps: 1801.63 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 -1420.1824 T 517.4 K 0.0 step/s ETA nan h
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+ step 1000 1.00 ps Epot -1416.3829 T 519.3 K 15.2 step/s ETA 0.89 h
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+ step 2000 2.00 ps Epot -1416.3455 T 561.1 K 15.3 step/s ETA 0.87 h
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+ step 3000 3.00 ps Epot -1415.2347 T 487.6 K 15.3 step/s ETA 0.85 h
20
+ step 4000 4.00 ps Epot -1415.9980 T 582.0 K 15.3 step/s ETA 0.83 h
21
+ step 5000 5.00 ps Epot -1415.4095 T 569.7 K 15.3 step/s ETA 0.82 h
22
+ step 6000 6.00 ps Epot -1415.7130 T 588.3 K 15.3 step/s ETA 0.80 h
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+ step 7000 7.00 ps Epot -1415.8123 T 556.3 K 15.3 step/s ETA 0.78 h
24
+ step 8000 8.00 ps Epot -1416.3494 T 553.6 K 15.3 step/s ETA 0.76 h
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+ step 9000 9.00 ps Epot -1414.2931 T 504.3 K 15.3 step/s ETA 0.74 h
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+ step 10000 10.00 ps Epot -1415.1856 T 512.7 K 15.3 step/s ETA 0.72 h
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+ step 11000 11.00 ps Epot -1416.0233 T 594.5 K 15.4 step/s ETA 0.70 h
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+ step 12000 12.00 ps Epot -1416.1326 T 536.4 K 15.4 step/s ETA 0.68 h
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+ step 13000 13.00 ps Epot -1415.5121 T 480.5 K 15.4 step/s ETA 0.67 h
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+ step 14000 14.00 ps Epot -1415.8991 T 536.2 K 15.5 step/s ETA 0.65 h
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+ step 15000 15.00 ps Epot -1415.7396 T 528.9 K 15.5 step/s ETA 0.63 h
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+ step 16000 16.00 ps Epot -1416.5398 T 505.9 K 15.5 step/s ETA 0.61 h
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+ step 17000 17.00 ps Epot -1416.6394 T 566.7 K 15.5 step/s ETA 0.59 h
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+ step 18000 18.00 ps Epot -1416.8975 T 510.9 K 15.5 step/s ETA 0.57 h
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+ step 19000 19.00 ps Epot -1415.6991 T 507.6 K 15.5 step/s ETA 0.56 h
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+ step 20000 20.00 ps Epot -1415.6085 T 582.0 K 15.5 step/s ETA 0.54 h
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+ step 21000 21.00 ps Epot -1415.9676 T 569.3 K 15.5 step/s ETA 0.52 h
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+ step 22000 22.00 ps Epot -1415.4310 T 615.9 K 15.5 step/s ETA 0.50 h
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+ step 23000 23.00 ps Epot -1416.0728 T 553.1 K 15.5 step/s ETA 0.48 h
40
+ step 24000 24.00 ps Epot -1416.6731 T 514.2 K 15.5 step/s ETA 0.46 h
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+ step 25000 25.00 ps Epot -1417.0624 T 557.0 K 15.6 step/s ETA 0.45 h
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+ step 26000 26.00 ps Epot -1416.0231 T 512.5 K 15.6 step/s ETA 0.43 h
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+ step 27000 27.00 ps Epot -1416.4365 T 486.3 K 15.6 step/s ETA 0.41 h
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+ step 28000 28.00 ps Epot -1416.8137 T 567.5 K 15.6 step/s ETA 0.39 h
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+ step 29000 29.00 ps Epot -1415.8443 T 509.8 K 15.6 step/s ETA 0.37 h
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+ step 30000 30.00 ps Epot -1416.6797 T 573.0 K 15.6 step/s ETA 0.36 h
47
+ step 31000 31.00 ps Epot -1416.4651 T 566.5 K 15.6 step/s ETA 0.34 h
48
+ step 32000 32.00 ps Epot -1416.7536 T 508.0 K 15.6 step/s ETA 0.32 h
49
+ step 33000 33.00 ps Epot -1416.3035 T 504.1 K 15.6 step/s ETA 0.30 h
50
+ step 34000 34.00 ps Epot -1415.7354 T 538.4 K 15.6 step/s ETA 0.29 h
51
+ step 35000 35.00 ps Epot -1415.8900 T 492.1 K 15.5 step/s ETA 0.27 h
52
+ step 36000 36.00 ps Epot -1415.5015 T 468.5 K 15.5 step/s ETA 0.25 h
53
+ step 37000 37.00 ps Epot -1416.8177 T 594.3 K 15.5 step/s ETA 0.23 h
54
+ step 38000 38.00 ps Epot -1416.7496 T 546.0 K 15.6 step/s ETA 0.21 h
55
+ step 39000 39.00 ps Epot -1415.6745 T 546.5 K 15.5 step/s ETA 0.20 h
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+ step 40000 40.00 ps Epot -1417.2673 T 558.9 K 15.6 step/s ETA 0.18 h
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+ step 41000 41.00 ps Epot -1417.1180 T 559.3 K 15.6 step/s ETA 0.16 h
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+ step 42000 42.00 ps Epot -1417.5684 T 508.5 K 15.6 step/s ETA 0.14 h
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+ step 43000 43.00 ps Epot -1415.9687 T 530.4 K 15.6 step/s ETA 0.13 h
60
+ step 44000 44.00 ps Epot -1415.7700 T 565.3 K 15.6 step/s ETA 0.11 h
61
+ step 45000 45.00 ps Epot -1415.8830 T 573.9 K 15.6 step/s ETA 0.09 h
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+ step 46000 46.00 ps Epot -1416.8589 T 610.9 K 15.6 step/s ETA 0.07 h
63
+ step 47000 47.00 ps Epot -1415.9325 T 514.4 K 15.6 step/s ETA 0.05 h
64
+ step 48000 48.00 ps Epot -1416.8724 T 569.4 K 15.6 step/s ETA 0.04 h
65
+ step 49000 49.00 ps Epot -1416.1495 T 531.4 K 15.6 step/s ETA 0.02 h
66
+ step 50000 50.00 ps Epot -1416.1067 T 531.3 K 15.6 step/s ETA 0.00 h
67
+ DONE /workspace/seeds/out/stoich_acoh_s2_uma_s2.traj frames=1001 wall=0.89 h
ket_md_seeds_2026-09-23/w21/md_stoich_wateronly_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 13:21:22.560000 5707 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 48.512 s, E0 = -1326.5381 eV, natoms = 162
6
+ projected wall time for 50000 steps: 673.78 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 -1326.5381 T 435.0 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1323.3077 T 479.0 K 17.3 step/s ETA 0.79 h
13
+ step 2000 2.00 ps Epot -1322.5924 T 532.9 K 17.2 step/s ETA 0.78 h
14
+ step 3000 3.00 ps Epot -1323.2199 T 523.4 K 17.1 step/s ETA 0.76 h
15
+ step 4000 4.00 ps Epot -1324.1882 T 504.4 K 17.1 step/s ETA 0.75 h
16
+ step 5000 5.00 ps Epot -1323.1328 T 541.9 K 17.1 step/s ETA 0.73 h
17
+ step 6000 6.00 ps Epot -1323.1309 T 580.1 K 17.1 step/s ETA 0.72 h
18
+ step 7000 7.00 ps Epot -1323.5509 T 586.4 K 17.0 step/s ETA 0.70 h
19
+ step 8000 8.00 ps Epot -1322.8906 T 490.0 K 17.0 step/s ETA 0.69 h
20
+ step 9000 9.00 ps Epot -1322.7995 T 534.7 K 17.0 step/s ETA 0.67 h
21
+ step 10000 10.00 ps Epot -1322.0281 T 548.9 K 17.0 step/s ETA 0.66 h
22
+ step 11000 11.00 ps Epot -1322.9515 T 595.9 K 17.0 step/s ETA 0.64 h
23
+ step 12000 12.00 ps Epot -1322.8953 T 535.5 K 17.0 step/s ETA 0.62 h
24
+ step 13000 13.00 ps Epot -1322.4775 T 536.4 K 16.9 step/s ETA 0.61 h
25
+ step 14000 14.00 ps Epot -1322.5555 T 514.0 K 16.9 step/s ETA 0.59 h
26
+ step 15000 15.00 ps Epot -1322.8706 T 594.8 K 16.9 step/s ETA 0.57 h
27
+ step 16000 16.00 ps Epot -1323.5964 T 553.1 K 16.9 step/s ETA 0.56 h
28
+ step 17000 17.00 ps Epot -1322.7456 T 513.5 K 16.9 step/s ETA 0.54 h
29
+ step 18000 18.00 ps Epot -1323.0665 T 488.5 K 16.9 step/s ETA 0.53 h
30
+ step 19000 19.00 ps Epot -1322.5049 T 535.0 K 16.9 step/s ETA 0.51 h
31
+ step 20000 20.00 ps Epot -1323.1495 T 583.4 K 16.9 step/s ETA 0.49 h
32
+ step 21000 21.00 ps Epot -1322.1399 T 532.5 K 16.9 step/s ETA 0.48 h
33
+ step 22000 22.00 ps Epot -1321.8307 T 559.5 K 16.9 step/s ETA 0.46 h
34
+ step 23000 23.00 ps Epot -1322.3120 T 530.9 K 16.9 step/s ETA 0.44 h
35
+ step 24000 24.00 ps Epot -1321.5428 T 564.2 K 16.9 step/s ETA 0.43 h
36
+ step 25000 25.00 ps Epot -1322.9309 T 622.0 K 17.0 step/s ETA 0.41 h
37
+ step 26000 26.00 ps Epot -1321.4454 T 567.3 K 17.0 step/s ETA 0.39 h
38
+ step 27000 27.00 ps Epot -1323.1661 T 584.3 K 17.0 step/s ETA 0.38 h
39
+ step 28000 28.00 ps Epot -1322.9092 T 612.0 K 17.0 step/s ETA 0.36 h
40
+ step 29000 29.00 ps Epot -1322.2303 T 504.1 K 17.0 step/s ETA 0.34 h
41
+ step 30000 30.00 ps Epot -1322.9472 T 516.0 K 17.0 step/s ETA 0.33 h
42
+ step 31000 31.00 ps Epot -1323.8650 T 515.3 K 17.0 step/s ETA 0.31 h
43
+ step 32000 32.00 ps Epot -1323.2205 T 460.8 K 16.9 step/s ETA 0.30 h
44
+ step 33000 33.00 ps Epot -1324.1185 T 503.4 K 16.9 step/s ETA 0.28 h
45
+ step 34000 34.00 ps Epot -1322.7096 T 538.8 K 16.9 step/s ETA 0.26 h
46
+ step 35000 35.00 ps Epot -1322.7003 T 479.7 K 16.9 step/s ETA 0.25 h
47
+ step 36000 36.00 ps Epot -1323.8256 T 555.2 K 16.9 step/s ETA 0.23 h
48
+ step 37000 37.00 ps Epot -1322.6485 T 565.2 K 16.9 step/s ETA 0.21 h
49
+ step 38000 38.00 ps Epot -1323.2620 T 509.5 K 16.9 step/s ETA 0.20 h
50
+ step 39000 39.00 ps Epot -1322.7502 T 488.7 K 16.9 step/s ETA 0.18 h
51
+ step 40000 40.00 ps Epot -1324.1438 T 586.2 K 16.9 step/s ETA 0.16 h
52
+ step 41000 41.00 ps Epot -1322.8715 T 524.9 K 16.9 step/s ETA 0.15 h
53
+ step 42000 42.00 ps Epot -1323.4489 T 560.2 K 16.9 step/s ETA 0.13 h
54
+ step 43000 43.00 ps Epot -1323.0369 T 529.6 K 16.9 step/s ETA 0.12 h
55
+ step 44000 44.00 ps Epot -1322.1443 T 485.3 K 16.9 step/s ETA 0.10 h
56
+ step 45000 45.00 ps Epot -1323.8785 T 603.9 K 16.8 step/s ETA 0.08 h
57
+ step 46000 46.00 ps Epot -1322.0914 T 515.9 K 16.8 step/s ETA 0.07 h
58
+ step 47000 47.00 ps Epot -1322.3800 T 506.2 K 16.8 step/s ETA 0.05 h
59
+ step 48000 48.00 ps Epot -1323.9745 T 546.4 K 16.8 step/s ETA 0.03 h
60
+ step 49000 49.00 ps Epot -1322.5984 T 524.8 K 16.8 step/s ETA 0.02 h
61
+ step 50000 50.00 ps Epot -1322.1633 T 532.6 K 16.8 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_wateronly_s5_uma_s5.traj frames=1001 wall=0.83 h
ket_md_seeds_2026-09-23/w21/md_surfvac_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 12:27:12.875000 5158 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 55.393 s, E0 = -1411.5125 eV, natoms = 177
6
+ projected wall time for 50000 steps: 769.35 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 -1411.5125 T 514.4 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1409.4972 T 496.9 K 16.2 step/s ETA 0.84 h
13
+ step 2000 2.00 ps Epot -1410.0311 T 515.2 K 15.9 step/s ETA 0.84 h
14
+ step 3000 3.00 ps Epot -1411.0748 T 586.8 K 15.8 step/s ETA 0.82 h
15
+ step 4000 4.00 ps Epot -1412.2388 T 516.8 K 15.7 step/s ETA 0.81 h
16
+ step 5000 5.00 ps Epot -1411.0316 T 542.4 K 15.6 step/s ETA 0.80 h
17
+ step 6000 6.00 ps Epot -1411.4924 T 549.2 K 15.6 step/s ETA 0.78 h
18
+ step 7000 7.00 ps Epot -1411.0260 T 604.5 K 15.5 step/s ETA 0.77 h
19
+ step 8000 8.00 ps Epot -1410.4341 T 483.9 K 15.5 step/s ETA 0.75 h
20
+ step 9000 9.00 ps Epot -1411.2506 T 484.6 K 15.4 step/s ETA 0.74 h
21
+ step 10000 10.00 ps Epot -1411.0323 T 523.2 K 15.4 step/s ETA 0.72 h
22
+ step 11000 11.00 ps Epot -1410.9954 T 505.6 K 15.4 step/s ETA 0.70 h
23
+ step 12000 12.00 ps Epot -1411.6975 T 548.5 K 15.4 step/s ETA 0.68 h
24
+ step 13000 13.00 ps Epot -1411.2114 T 563.2 K 15.4 step/s ETA 0.67 h
25
+ step 14000 14.00 ps Epot -1410.7987 T 615.1 K 15.4 step/s ETA 0.65 h
26
+ step 15000 15.00 ps Epot -1409.9748 T 576.1 K 15.4 step/s ETA 0.63 h
27
+ step 16000 16.00 ps Epot -1410.3995 T 553.7 K 15.4 step/s ETA 0.61 h
28
+ step 17000 17.00 ps Epot -1409.1551 T 536.5 K 15.4 step/s ETA 0.59 h
29
+ step 18000 18.00 ps Epot -1409.6348 T 531.5 K 15.5 step/s ETA 0.57 h
30
+ step 19000 19.00 ps Epot -1410.9938 T 519.9 K 15.5 step/s ETA 0.56 h
31
+ step 20000 20.00 ps Epot -1411.5523 T 544.5 K 15.5 step/s ETA 0.54 h
32
+ step 21000 21.00 ps Epot -1412.9788 T 526.3 K 15.5 step/s ETA 0.52 h
33
+ step 22000 22.00 ps Epot -1411.9496 T 549.3 K 15.5 step/s ETA 0.50 h
34
+ step 23000 23.00 ps Epot -1411.1773 T 529.5 K 15.5 step/s ETA 0.48 h
35
+ step 24000 24.00 ps Epot -1410.7962 T 471.7 K 15.6 step/s ETA 0.46 h
36
+ step 25000 25.00 ps Epot -1411.3463 T 454.2 K 15.6 step/s ETA 0.45 h
37
+ step 26000 26.00 ps Epot -1411.2170 T 498.8 K 15.6 step/s ETA 0.43 h
38
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ket_md_seeds_2026-09-23/w21/surfvac_acoh_s3_uma_s3_log.json ADDED
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