source: tests/integration/MolecularDynamics/post/water-system_initial_steps.data@ 37fe17

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
Last change on this file since 37fe17 was 37fe17, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTS: Added MD tests on methane, ethane, and water-filled system.
  • Property mode set to 100644
File size: 11.4 KB
RevLine 
[37fe17]1# ATOMDATA Id type x=3 u=3 F=3 neighbors=2
2# Box 10 0 0 0 10 0 0 0 10
31 O 2.38667 1.66667 1.66667 0 0 0 0 0 0 2 3
42 H 3.10667 1.66667 2.22467 0 0 0 0 0 0 1 0
53 H 1.66667 1.66667 2.22467 0 0 0 0 0 0 1 0
64 O 2.38667 1.66667 5 0 0 0 0 0 0 5 6
75 H 3.10667 1.66667 5.558 0 0 0 0 0 0 4 0
86 H 1.66667 1.66667 5.558 0 0 0 0 0 0 4 0
97 O 2.38667 1.66667 8.33333 0 0 0 0 0 0 8 9
108 H 3.10667 1.66667 8.89133 0 0 0 0 0 0 7 0
119 H 1.66667 1.66667 8.89133 0 0 0 0 0 0 7 0
1210 O 2.38667 5 1.66667 0 0 0 0 0 0 11 12
1311 H 3.10667 5 2.22467 0 0 0 0 0 0 10 0
1412 H 1.66667 5 2.22467 0 0 0 0 0 0 10 0
1513 O 2.38667 5 5 0 0 0 0 0 0 14 15
1614 H 3.10667 5 5.558 0 0 0 0 0 0 13 0
1715 H 1.66667 5 5.558 0 0 0 0 0 0 13 0
1816 O 2.38667 5 8.33333 0 0 0 0 0 0 17 18
1917 H 3.10667 5 8.89133 0 0 0 0 0 0 16 0
2018 H 1.66667 5 8.89133 0 0 0 0 0 0 16 0
2119 O 2.38667 8.33333 1.66667 0 0 0 0 0 0 20 21
2220 H 3.10667 8.33333 2.22467 0 0 0 0 0 0 19 0
2321 H 1.66667 8.33333 2.22467 0 0 0 0 0 0 19 0
2422 O 2.38667 8.33333 5 0 0 0 0 0 0 23 24
2523 H 3.10667 8.33333 5.558 0 0 0 0 0 0 22 0
2624 H 1.66667 8.33333 5.558 0 0 0 0 0 0 22 0
2725 O 2.38667 8.33333 8.33333 0 0 0 0 0 0 26 27
2826 H 3.10667 8.33333 8.89133 0 0 0 0 0 0 25 0
2927 H 1.66667 8.33333 8.89133 0 0 0 0 0 0 25 0
3028 O 5.72 1.66667 1.66667 0 0 0 0 0 0 29 30
3129 H 6.44 1.66667 2.22467 0 0 0 0 0 0 28 0
3230 H 5 1.66667 2.22467 0 0 0 0 0 0 28 0
3331 O 5.72 1.66667 5 0 0 0 0 0 0 32 33
3432 H 6.44 1.66667 5.558 0 0 0 0 0 0 31 0
3533 H 5 1.66667 5.558 0 0 0 0 0 0 31 0
3634 O 5.72 1.66667 8.33333 0 0 0 0 0 0 35 36
3735 H 6.44 1.66667 8.89133 0 0 0 0 0 0 34 0
3836 H 5 1.66667 8.89133 0 0 0 0 0 0 34 0
3937 O 5.72 5 1.66667 0 0 0 0 0 0 38 39
4038 H 6.44 5 2.22467 0 0 0 0 0 0 37 0
4139 H 5 5 2.22467 0 0 0 0 0 0 37 0
4240 O 5.72 5 5 0 0 0 0 0 0 41 42
4341 H 6.44 5 5.558 0 0 0 0 0 0 40 0
4442 H 5 5 5.558 0 0 0 0 0 0 40 0
4543 O 5.72 5 8.33333 0 0 0 0 0 0 44 45
4644 H 6.44 5 8.89133 0 0 0 0 0 0 43 0
4745 H 5 5 8.89133 0 0 0 0 0 0 43 0
4846 O 5.72 8.33333 1.66667 0 0 0 0 0 0 47 48
4947 H 6.44 8.33333 2.22467 0 0 0 0 0 0 46 0
5048 H 5 8.33333 2.22467 0 0 0 0 0 0 46 0
5149 O 5.72 8.33333 5 0 0 0 0 0 0 50 51
5250 H 6.44 8.33333 5.558 0 0 0 0 0 0 49 0
5351 H 5 8.33333 5.558 0 0 0 0 0 0 49 0
5452 O 5.72 8.33333 8.33333 0 0 0 0 0 0 53 54
5553 H 6.44 8.33333 8.89133 0 0 0 0 0 0 52 0
5654 H 5 8.33333 8.89133 0 0 0 0 0 0 52 0
5755 O 9.05333 1.66667 1.66667 0 0 0 0 0 0 56 57
5856 H 9.77333 1.66667 2.22467 0 0 0 0 0 0 55 0
5957 H 8.33333 1.66667 2.22467 0 0 0 0 0 0 55 0
6058 O 9.05333 1.66667 5 0 0 0 0 0 0 59 60
6159 H 9.77333 1.66667 5.558 0 0 0 0 0 0 58 0
6260 H 8.33333 1.66667 5.558 0 0 0 0 0 0 58 0
6361 O 9.05333 1.66667 8.33333 0 0 0 0 0 0 62 63
6462 H 9.77333 1.66667 8.89133 0 0 0 0 0 0 61 0
6563 H 8.33333 1.66667 8.89133 0 0 0 0 0 0 61 0
6664 O 9.05333 5 1.66667 0 0 0 0 0 0 65 66
6765 H 9.77333 5 2.22467 0 0 0 0 0 0 64 0
6866 H 8.33333 5 2.22467 0 0 0 0 0 0 64 0
6967 O 9.05333 5 5 0 0 0 0 0 0 68 69
7068 H 9.77333 5 5.558 0 0 0 0 0 0 67 0
7169 H 8.33333 5 5.558 0 0 0 0 0 0 67 0
7270 O 9.05333 5 8.33333 0 0 0 0 0 0 71 72
7371 H 9.77333 5 8.89133 0 0 0 0 0 0 70 0
7472 H 8.33333 5 8.89133 0 0 0 0 0 0 70 0
7573 O 9.05333 8.33333 1.66667 0 0 0 0 0 0 74 75
7674 H 9.77333 8.33333 2.22467 0 0 0 0 0 0 73 0
7775 H 8.33333 8.33333 2.22467 0 0 0 0 0 0 73 0
7876 O 9.05333 8.33333 5 0 0 0 0 0 0 77 78
7977 H 9.77333 8.33333 5.558 0 0 0 0 0 0 76 0
8078 H 8.33333 8.33333 5.558 0 0 0 0 0 0 76 0
8179 O 9.05333 8.33333 8.33333 0 0 0 0 0 0 80 81
8280 H 9.77333 8.33333 8.89133 0 0 0 0 0 0 79 0
8381 H 8.33333 8.33333 8.89133 0 0 0 0 0 0 79 0
84# ATOMDATA Id type x=3 u=3 F=3 neighbors=2
851 O 2.38667 1.66667 1.66667 -1.99725e-16 -3.55691e-16 -0.000554706 -1.27852e-14 -2.27628e-14 -0.035499 2 3
862 H 3.10667 1.66667 2.22467 0.00836884 -3.85638e-15 0.00440215 0.0337432 -1.55489e-14 0.0177495 1 0
873 H 1.66667 1.66667 2.22467 -0.00836884 -3.84982e-15 0.00440215 -0.0337432 -1.55225e-14 0.0177495 1 0
884 O 2.38667 1.66667 5 -2.24374e-16 -3.5714e-16 -0.000554706 -1.43627e-14 -2.28556e-14 -0.035499 5 6
895 H 3.10667 1.66667 5.558 0.00836884 -3.8392e-15 0.00440215 0.0337432 -1.54797e-14 0.0177495 4 0
906 H 1.66667 1.66667 5.558 -0.00836884 -3.84399e-15 0.00440215 -0.0337432 -1.5499e-14 0.0177495 4 0
917 O 2.38667 1.66667 8.33333 -2.24813e-16 -3.56947e-16 -0.000554706 -1.43908e-14 -2.28432e-14 -0.035499 8 9
928 H 3.10667 1.66667 8.89133 0.00836884 -3.84194e-15 0.00440215 0.0337432 -1.54907e-14 0.0177495 7 0
939 H 1.66667 1.66667 8.89133 -0.00836884 -3.84432e-15 0.00440215 -0.0337432 -1.55003e-14 0.0177495 7 0
9410 O 2.38667 5 1.66667 -1.96327e-16 5.5246e-16 -0.000554706 -1.25678e-14 3.53552e-14 -0.035499 11 12
9511 H 3.10667 5 2.22467 0.00836884 -3.33862e-15 0.00440215 0.0337432 -1.34613e-14 0.0177495 10 0
9612 H 1.66667 5 2.22467 -0.00836884 -3.33018e-15 0.00440215 -0.0337432 -1.34273e-14 0.0177495 10 0
9713 O 2.38667 5 5 -1.98461e-16 5.50834e-16 -0.000554706 -1.27043e-14 3.52512e-14 -0.035499 14 15
9814 H 3.10667 5 5.558 0.00836884 -3.32185e-15 0.00440215 0.0337432 -1.33937e-14 0.0177495 13 0
9915 H 1.66667 5 5.558 -0.00836884 -3.32115e-15 0.00440215 -0.0337432 -1.33909e-14 0.0177495 13 0
10016 O 2.38667 5 8.33333 -2.32186e-16 5.52318e-16 -0.000554706 -1.48626e-14 3.53461e-14 -0.035499 17 18
10117 H 3.10667 5 8.89133 0.00836884 -3.33964e-15 0.00440215 0.0337432 -1.34654e-14 0.0177495 16 0
10218 H 1.66667 5 8.89133 -0.00836884 -3.32691e-15 0.00440215 -0.0337432 -1.34141e-14 0.0177495 16 0
10319 O 2.38667 8.33333 1.66667 -2.36293e-16 1.12955e-15 -0.000554706 -1.51254e-14 7.22868e-14 -0.035499 20 21
10420 H 3.10667 8.33333 2.22467 0.00836884 -3.33239e-15 0.00440215 0.0337432 -1.34362e-14 0.0177495 19 0
10521 H 1.66667 8.33333 2.22467 -0.00836884 -3.344e-15 0.00440215 -0.0337432 -1.3483e-14 0.0177495 19 0
10622 O 2.38667 8.33333 5 -2.05665e-16 1.12956e-15 -0.000554706 -1.31654e-14 7.22871e-14 -0.035499 23 24
10723 H 3.10667 8.33333 5.558 0.00836884 -3.33176e-15 0.00440215 0.0337432 -1.34337e-14 0.0177495 22 0
10824 H 1.66667 8.33333 5.558 -0.00836884 -3.34468e-15 0.00440215 -0.0337432 -1.34858e-14 0.0177495 22 0
10925 O 2.38667 8.33333 8.33333 -1.94746e-16 1.13197e-15 -0.000554706 -1.24666e-14 7.24414e-14 -0.035499 26 27
11026 H 3.10667 8.33333 8.89133 0.00836884 -3.35861e-15 0.00440215 0.0337432 -1.35419e-14 0.0177495 25 0
11127 H 1.66667 8.33333 8.89133 -0.00836884 -3.35613e-15 0.00440215 -0.0337432 -1.35319e-14 0.0177495 25 0
11228 O 5.72 1.66667 1.66667 3.87324e-16 -3.56853e-16 -0.000554706 2.47835e-14 -2.28372e-14 -0.035499 29 30
11329 H 6.44 1.66667 2.22467 0.00836884 -3.84932e-15 0.00440215 0.0337432 -1.55205e-14 0.0177495 28 0
11430 H 5 1.66667 2.22467 -0.00836884 -3.83843e-15 0.00440215 -0.0337432 -1.54766e-14 0.0177495 28 0
11531 O 5.72 1.66667 5 3.6868e-16 -3.57859e-16 -0.000554706 2.35904e-14 -2.29015e-14 -0.035499 32 33
11632 H 6.44 1.66667 5.558 0.00836884 -3.83265e-15 0.00440215 0.0337432 -1.54532e-14 0.0177495 31 0
11733 H 5 1.66667 5.558 -0.00836884 -3.83914e-15 0.00440215 -0.0337432 -1.54794e-14 0.0177495 31 0
11834 O 5.72 1.66667 8.33333 4.01133e-16 -3.56666e-16 -0.000554706 2.56672e-14 -2.28252e-14 -0.035499 35 36
11935 H 6.44 1.66667 8.89133 0.00836884 -3.8376e-15 0.00440215 0.0337432 -1.54732e-14 0.0177495 34 0
12036 H 5 1.66667 8.89133 -0.00836884 -3.85312e-15 0.00440215 -0.0337432 -1.55358e-14 0.0177495 34 0
12137 O 5.72 5 1.66667 4.22362e-16 5.51017e-16 -0.000554706 2.70258e-14 3.52629e-14 -0.035499 38 39
12238 H 6.44 5 2.22467 0.00836884 -3.32108e-15 0.00440215 0.0337432 -1.33906e-14 0.0177495 37 0
12339 H 5 5 2.22467 -0.00836884 -3.32483e-15 0.00440215 -0.0337432 -1.34057e-14 0.0177495 37 0
12440 O 5.72 5 5 4.10709e-16 5.52892e-16 -0.000554706 2.62801e-14 3.53829e-14 -0.035499 41 42
12541 H 6.44 5 5.558 0.00836884 -3.34003e-15 0.00440215 0.0337432 -1.3467e-14 0.0177495 40 0
12642 H 5 5 5.558 -0.00836884 -3.33564e-15 0.00440215 -0.0337432 -1.34493e-14 0.0177495 40 0
12743 O 5.72 5 8.33333 4.32237e-16 5.5306e-16 -0.000554706 2.76578e-14 3.53936e-14 -0.035499 44 45
12844 H 6.44 5 8.89133 0.00836884 -3.34415e-15 0.00440215 0.0337432 -1.34836e-14 0.0177495 43 0
12945 H 5 5 8.89133 -0.00836884 -3.33419e-15 0.00440215 -0.0337432 -1.34435e-14 0.0177495 43 0
13046 O 5.72 8.33333 1.66667 3.527e-16 1.13108e-15 -0.000554706 2.25678e-14 7.23846e-14 -0.035499 47 48
13147 H 6.44 8.33333 2.22467 0.00836884 -3.35237e-15 0.00440215 0.0337432 -1.35168e-14 0.0177495 46 0
13248 H 5 8.33333 2.22467 -0.00836884 -3.34825e-15 0.00440215 -0.0337432 -1.35002e-14 0.0177495 46 0
13349 O 5.72 8.33333 5 4.02439e-16 1.13056e-15 -0.000554706 2.57508e-14 7.23512e-14 -0.035499 50 51
13450 H 6.44 8.33333 5.558 0.00836884 -3.34285e-15 0.00440215 0.0337432 -1.34784e-14 0.0177495 49 0
13551 H 5 8.33333 5.558 -0.00836884 -3.34949e-15 0.00440215 -0.0337432 -1.35052e-14 0.0177495 49 0
13652 O 5.72 8.33333 8.33333 4.04472e-16 1.13097e-15 -0.000554706 2.5881e-14 7.23775e-14 -0.035499 53 54
13753 H 6.44 8.33333 8.89133 0.00836884 -3.34475e-15 0.00440215 0.0337432 -1.3486e-14 0.0177495 52 0
13854 H 5 8.33333 8.89133 -0.00836884 -3.35413e-15 0.00440215 -0.0337432 -1.35238e-14 0.0177495 52 0
13955 O 9.05333 1.66667 1.66667 -1.62161e-15 -3.55564e-16 -0.000554706 -1.0378e-13 -2.27547e-14 -0.035499 56 57
14056 H 9.77333 1.66667 2.22467 0.00836884 -3.86753e-15 0.00440215 0.0337432 -1.55939e-14 0.0177495 55 0
14157 H 8.33333 1.66667 2.22467 -0.00836884 -3.84069e-15 0.00440215 -0.0337432 -1.54857e-14 0.0177495 55 0
14258 O 9.05333 1.66667 5 -1.64636e-15 -3.56749e-16 -0.000554706 -1.05364e-13 -2.28305e-14 -0.035499 59 60
14359 H 9.77333 1.66667 5.558 0.00836884 -3.84647e-15 0.00440215 0.0337432 -1.5509e-14 0.0177495 58 0
14460 H 8.33333 1.66667 5.558 -0.00836884 -3.84293e-15 0.00440215 -0.0337432 -1.54947e-14 0.0177495 58 0
14561 O 9.05333 1.66667 8.33333 -1.60748e-15 -3.56704e-16 -0.000554706 -1.02876e-13 -2.28277e-14 -0.035499 62 63
14662 H 9.77333 1.66667 8.89133 0.00836884 -3.84893e-15 0.00440215 0.0337432 -1.55189e-14 0.0177495 61 0
14763 H 8.33333 1.66667 8.89133 -0.00836884 -3.84119e-15 0.00440215 -0.0337432 -1.54877e-14 0.0177495 61 0
14864 O 9.05333 5 1.66667 -1.5959e-15 5.51828e-16 -0.000554706 -1.02135e-13 3.53148e-14 -0.035499 65 66
14965 H 9.77333 5 2.22467 0.00836884 -3.33191e-15 0.00440215 0.0337432 -1.34343e-14 0.0177495 64 0
15066 H 8.33333 5 2.22467 -0.00836884 -3.32686e-15 0.00440215 -0.0337432 -1.34139e-14 0.0177495 64 0
15167 O 9.05333 5 5 -1.58397e-15 5.53497e-16 -0.000554706 -1.01371e-13 3.54216e-14 -0.035499 68 69
15268 H 9.77333 5 5.558 0.00836884 -3.3431e-15 0.00440215 0.0337432 -1.34794e-14 0.0177495 67 0
15369 H 8.33333 5 5.558 -0.00836884 -3.34218e-15 0.00440215 -0.0337432 -1.34757e-14 0.0177495 67 0
15470 O 9.05333 5 8.33333 -1.57996e-15 5.52766e-16 -0.000554706 -1.01115e-13 3.53748e-14 -0.035499 71 72
15571 H 9.77333 5 8.89133 0.00836884 -3.33708e-15 0.00440215 0.0337432 -1.34551e-14 0.0177495 70 0
15672 H 8.33333 5 8.89133 -0.00836884 -3.33659e-15 0.00440215 -0.0337432 -1.34531e-14 0.0177495 70 0
15773 O 9.05333 8.33333 1.66667 -1.62041e-15 1.13186e-15 -0.000554706 -1.03703e-13 7.24348e-14 -0.035499 74 75
15874 H 9.77333 8.33333 2.22467 0.00836884 -3.3613e-15 0.00440215 0.0337432 -1.35528e-14 0.0177495 73 0
15975 H 8.33333 8.33333 2.22467 -0.00836884 -3.35177e-15 0.00440215 -0.0337432 -1.35143e-14 0.0177495 73 0
16076 O 9.05333 8.33333 5 -1.61633e-15 1.13005e-15 -0.000554706 -1.03442e-13 7.2319e-14 -0.035499 77 78
16177 H 9.77333 8.33333 5.558 0.00836884 -3.33993e-15 0.00440215 0.0337432 -1.34666e-14 0.0177495 76 0
16278 H 8.33333 8.33333 5.558 -0.00836884 -3.34443e-15 0.00440215 -0.0337432 -1.34848e-14 0.0177495 76 0
16379 O 9.05333 8.33333 8.33333 -1.55899e-15 1.13241e-15 -0.000554706 -9.97729e-14 7.24698e-14 -0.035499 80 81
16480 H 9.77333 8.33333 8.89133 0.00836884 -3.363e-15 0.00440215 0.0337432 -1.35596e-14 0.0177495 79 0
16581 H 8.33333 8.33333 8.89133 -0.00836884 -3.35876e-15 0.00440215 -0.0337432 -1.35425e-14 0.0177495 79 0
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