Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 167523 was 37fe17, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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TESTS: Added MD tests on methane, ethane, and water-filled system.
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-
Property mode
set to
100644
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File size:
651 bytes
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| Rev | Line | |
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| [37fe17] | 1 | # Step Temperature [K] Temperature [a.u.]
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| 2 | 0 0 0
|
|---|
| 3 | 1 1578.88 0.00500003
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|---|
| 4 | 2 12430.3 0.0393643
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|---|
| 5 | 3 26507 0.0839426
|
|---|
| 6 | 4 35077.8 0.111085
|
|---|
| 7 | 5 34197.4 0.108297
|
|---|
| 8 | 6 25566.8 0.0809653
|
|---|
| 9 | 7 14001.2 0.0443391
|
|---|
| 10 | 8 4595.55 0.0145533
|
|---|
| 11 | 9 950.218 0.00300917
|
|---|
| 12 | 10 4381.29 0.0138747
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|---|
| 13 | 11 13703.6 0.0433966
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|---|
| 14 | 12 25399.1 0.0804341
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|---|
| 15 | 13 34352.2 0.108787
|
|---|
| 16 | 14 35593.2 0.112717
|
|---|
| 17 | 15 27188.8 0.0861017
|
|---|
| 18 | 16 12958.7 0.0410378
|
|---|
| 19 | 17 1781.96 0.00564314
|
|---|
| 20 | 18 1581.75 0.00500911
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|---|
| 21 | 19 12456.1 0.0394462
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|---|
| 22 | 20 26589.9 0.0842055
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|---|
| 23 | 21 35058.8 0.111025
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|---|
| 24 | 22 33936.4 0.10747
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|---|
| 25 | 23 25087.5 0.0794473
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|---|
| 26 | 24 13471.1 0.0426603
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|---|
| 27 | 25 4223.04 0.0133736
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|---|
| 28 | 26 884.702 0.00280169
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|---|
| 29 | 27 4652.58 0.0147339
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|---|
| 30 | 28 14204.6 0.0449835
|
|---|
| 31 | 29 25917.7 0.0820766
|
|---|
| 32 | 30 0 0
|
|---|
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