Adding_MD_integration_tests
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 37fe17 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:
705 bytes
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| Line | |
|---|
| 1 | # Step Temperature [K] Temperature [a.u.]
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|---|
| 2 | 0 0 0
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|---|
| 3 | 1 1.401 4.43672e-06
|
|---|
| 4 | 2 12.1231 3.83917e-05
|
|---|
| 5 | 3 31.1417 9.86199e-05
|
|---|
| 6 | 4 54.3465 0.000172105
|
|---|
| 7 | 5 77.1936 0.000244458
|
|---|
| 8 | 6 96.0579 0.000304198
|
|---|
| 9 | 7 109.223 0.000345888
|
|---|
| 10 | 8 117.141 0.000370965
|
|---|
| 11 | 9 121.858 0.000385901
|
|---|
| 12 | 10 125.811 0.000398422
|
|---|
| 13 | 11 130.531 0.000413369
|
|---|
| 14 | 12 135.791 0.000430026
|
|---|
| 15 | 13 139.614 0.000442133
|
|---|
| 16 | 14 139.133 0.00044061
|
|---|
| 17 | 15 131.924 0.000417778
|
|---|
| 18 | 16 117.233 0.000371254
|
|---|
| 19 | 17 96.5924 0.00030589
|
|---|
| 20 | 18 73.5771 0.000233005
|
|---|
| 21 | 19 52.8127 0.000167248
|
|---|
| 22 | 20 38.6022 0.000122246
|
|---|
| 23 | 21 33.6441 0.000106545
|
|---|
| 24 | 22 38.2554 0.000121148
|
|---|
| 25 | 23 50.3448 0.000159433
|
|---|
| 26 | 24 66.1378 0.000209446
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|---|
| 27 | 25 81.4161 0.00025783
|
|---|
| 28 | 26 92.8669 0.000294092
|
|---|
| 29 | 27 99.0621 0.000313711
|
|---|
| 30 | 28 100.71 0.00031893
|
|---|
| 31 | 29 100.06 0.000316871
|
|---|
| 32 | 30 0 0
|
|---|
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