Changeset 8d56a6 for tests/integration
- Timestamp:
- Jun 21, 2018, 8:31:25 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator
- Children:
- d83d64, f5ea10
- Parents:
- 3e334e (diff), 4fc0ea (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)links above to see all the changes relative to each parent. - Location:
- tests/integration/MolecularDynamics/post
- Files:
-
- 8 edited
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ethane.ekin (modified) (2 diffs)
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ethane_initial_steps.data (modified) (1 diff)
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methane.ekin (modified) (1 diff)
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methane_initial_steps.data (modified) (1 diff)
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water-system.ekin (modified) (1 diff)
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water-system_initial_steps.data (modified) (1 diff)
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water.ekin (modified) (1 diff)
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water_initial_steps.data (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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tests/integration/MolecularDynamics/post/ethane.ekin
r3e334e r8d56a6 2 2 0 0 0 3 3 1 1.401 4.43672e-06 4 2 12.1231 3.8391 7e-054 2 12.1231 3.83918e-05 5 5 3 31.1417 9.86199e-05 6 6 4 54.3465 0.000172105 7 7 5 77.1936 0.000244458 8 8 6 96.0579 0.000304198 9 7 109.223 0.00034588 810 8 117.14 1 0.0003709659 7 109.223 0.000345889 10 8 117.142 0.000370966 11 11 9 121.858 0.000385901 12 12 10 125.811 0.000398422 … … 15 15 13 139.614 0.000442133 16 16 14 139.133 0.00044061 17 15 131.924 0.00041777 817 15 131.924 0.000417777 18 18 16 117.233 0.000371254 19 19 17 96.5924 0.00030589 20 20 18 73.5771 0.000233005 21 19 52.812 70.00016724822 20 38.602 20.00012224621 19 52.8126 0.000167248 22 20 38.6023 0.000122246 23 23 21 33.6441 0.000106545 24 22 38.255 4 0.00012114824 22 38.2553 0.000121147 25 25 23 50.3448 0.000159433 26 24 66.137 80.00020944626 24 66.1376 0.000209446 27 27 25 81.4161 0.00025783 28 26 92.866 90.00029409229 27 99.062 1 0.00031371128 26 92.8668 0.000294092 29 27 99.0622 0.000313712 30 30 28 100.71 0.00031893 31 31 29 100.06 0.000316871 -
tests/integration/MolecularDynamics/post/ethane_initial_steps.data
r3e334e r8d56a6 10 10 8 H 6.5145 5.18775 5 0 0 0 0 0 0 2 0 11 11 # ATOMDATA Id type x=3 u=3 F=3 neighbors=2 12 1 C 4.3755 5.44175 5 -3.57001 e-05 2.50192e-05 -9.46131e-16 -0.00171518 0.00120202 -4.54564e-14 2 313 2 C 5.6245 4.55875 5 3.5645 4e-05 -3.17775e-05 -9.58856e-16 0.00171255 -0.00152672 -4.60677e-14 1 514 3 H 4.3755 6.07075 4.11 -0.00052619 8 -8.11914e-05 0.000654128 -0.00212163 -0.000327364 0.00263745 1 015 4 H 4.3755 6.07075 5.89 -0.00052619 8 -8.11914e-05 -0.000654128 -0.00212163 -0.000327364 -0.00263745 1 016 5 H 5.6245 3.92875 4.11 0.00052635 0.000124357 0.000684368 0.00212224 0.000501409 0.002759372 017 6 H 5.6245 3.92875 5.89 0.00052635 0.000124357 -0.000684368 0.00212224 0.000501409 -0.002759372 018 7 H 3.4855 4.81275 5 0.00012702 6 0.000826265 4.08702e-15 0.000512168 0.0033315 1.64788e-14 1 019 8 H 6.5145 5.18775 5 -0.000126677 -0.000832068 4.2714e-15 -0.000510763 -0.0033549 1.72223e-14 2 012 1 C 4.3755 5.44175 5 -3.57001469e-05 2.50192479e-05 -9.461310916e-16 -0.001715177858 0.001202024746 -4.545636187e-14 2 3 13 2 C 5.6245 4.55875 5 3.564538842e-05 -3.177753901e-05 -9.588556501e-16 0.001712547041 -0.001526720084 -4.606770055e-14 1 5 14 3 H 4.3755 6.07075 4.11 -0.0005261979678 -8.119135819e-05 0.000654128466 -0.002121630206 -0.0003273635562 0.002637445975 1 0 15 4 H 4.3755 6.07075 5.89 -0.0005261979678 -8.119135819e-05 -0.000654128466 -0.002121630206 -0.0003273635562 -0.002637445975 1 0 16 5 H 5.6245 3.92875 4.11 0.0005263500211 0.0001243574185 0.000684367619 0.002122243285 0.0005014091116 0.00275937024 2 0 17 6 H 5.6245 3.92875 5.89 0.0005263500211 0.0001243574185 -0.000684367619 0.002122243285 0.0005014091116 -0.00275937024 2 0 18 7 H 3.4855 4.81275 5 0.0001270257901 0.0008262654819 4.087023093e-15 0.0005121679859 0.003331502423 1.647884021e-14 1 0 19 8 H 6.5145 5.18775 5 -0.0001266774126 -0.000832068005 4.271404657e-15 -0.0005107633276 -0.003354898196 1.722226667e-14 2 0 -
tests/integration/MolecularDynamics/post/methane.ekin
r3e334e r8d56a6 1 1 # Step Temperature [K] Temperature [a.u.] 2 2 0 0 0 3 1 0.0008633 492.73407e-093 1 0.000863351 2.73407e-09 4 4 2 0.00727496 2.30384e-08 5 3 0.017671 85.59635e-086 4 0.0281436 8.9125 6e-087 5 0.0348 11.10237e-078 6 0.035315 61.11838e-079 7 0.02972 29 9.4127e-085 3 0.0176719 5.59635e-08 6 4 0.0281436 8.91255e-08 7 5 0.0348099 1.10237e-07 8 6 0.0353158 1.11838e-07 9 7 0.029723 9.41274e-08 10 10 8 0.0204576 6.47853e-08 11 9 0.011336 6 3.5901e-0811 9 0.0113367 3.59012e-08 12 12 10 0.00606215 1.91977e-08 13 11 0.0067670 52.143e-0814 12 0.013181 8 4.17442e-0815 13 0.0227414 7.2017 8e-0816 14 0.031592 1 1.00046e-0717 15 0.0361049 1.1433 7e-0713 11 0.00676706 2.143e-08 14 12 0.0131817 4.17441e-08 15 13 0.0227414 7.20177e-08 16 14 0.0315922 1.00047e-07 17 15 0.0361049 1.14338e-07 18 18 16 0.0343052 1.08638e-07 19 19 17 0.0266637 8.4439e-08 20 18 0.015933 6 5.04589e-0820 18 0.0159337 5.0459e-08 21 21 19 0.00609691 1.93078e-08 22 22 20 0.000826957 2.61882e-09 23 23 21 0.0020693 6.55309e-09 24 22 0.0092937 1 2.94315e-0825 23 0.01971 6.241 78e-0826 24 0.029359 3 9.29754e-0827 25 0.03465 19 1.09736e-0728 26 0.033748 2 1.06874e-0729 27 0.027246 8 8.62856e-0830 28 0.0179175 5.6741 4e-0831 29 0.0095943 23.03834e-0824 22 0.00929375 2.94316e-08 25 23 0.01971 6.2418e-08 26 24 0.0293594 9.29757e-08 27 25 0.034652 1.09737e-07 28 26 0.0337483 1.06875e-07 29 27 0.0272467 8.62853e-08 30 28 0.0179175 5.67416e-08 31 29 0.00959431 3.03834e-08 32 32 30 0 0 -
tests/integration/MolecularDynamics/post/methane_initial_steps.data
r3e334e r8d56a6 7 7 5 H 4.639 4.4898 4.116 0 0 0 0 0 0 1 0 8 8 # ATOMDATA Id type x=3 u=3 F=3 neighbors=2 9 1 C 5 4.9998 5 1.95836 e-06 3.48866e-06 -5.83454e-16 9.40875e-05 0.000167609 -2.80315e-14 2 310 2 H 6.083 4.9998 5 -9.55186 e-06 -7.79761e-08 1.76427e-15 -3.85131e-05 -3.144e-07 7.11353e-15 1 011 3 H 4.639 6.0208 5 5.1369 e-06 6.03163e-07 1.7806e-15 2.0712e-05 2.43195e-06 7.17936e-15 1 012 4 H 4.639 4.4898 5.884 -9.4601 2e-06 -2.10475e-05 2.58715e-05 -3.81432e-05 -8.48635e-05 0.0001043141 013 5 H 4.639 4.4898 4.116 -9.4601 2e-06 -2.10475e-05 -2.58715e-05 -3.81432e-05 -8.48635e-05 -0.0001043141 09 1 C 5 4.9998 5 1.958361791e-06 3.488664409e-06 -5.834537369e-16 9.408753388e-05 0.0001676093929 -2.803145133e-14 2 3 10 2 H 6.083 4.9998 5 -9.551863799e-06 -7.797612115e-08 1.764267247e-15 -3.851311484e-05 -3.143997205e-07 7.113525541e-15 1 0 11 3 H 4.639 6.0208 5 5.136900187e-06 6.031625326e-07 1.780595646e-15 2.071198155e-05 2.431951331e-06 7.179361647e-15 1 0 12 4 H 4.639 4.4898 5.884 -9.460119121e-06 -2.104748816e-05 2.587154955e-05 -3.81432003e-05 -8.486347224e-05 0.0001043140878 1 0 13 5 H 4.639 4.4898 4.116 -9.460119121e-06 -2.104748816e-05 -2.587154955e-05 -3.81432003e-05 -8.486347224e-05 -0.0001043140878 1 0 -
tests/integration/MolecularDynamics/post/water-system.ekin
r3e334e r8d56a6 1 1 # Step Temperature [K] Temperature [a.u.] 2 2 0 0 0 3 1 1578.8 8 0.005000034 2 12430. 30.03936433 1 1578.89 0.00500004 4 2 12430.2 0.0393643 5 5 3 26507 0.0839426 6 6 4 35077.8 0.111085 7 5 34197. 40.1082978 6 25566.8 0.080965 37 5 34197.5 0.108297 8 6 25566.8 0.0809654 9 9 7 14001.2 0.0443391 10 8 4595.5 50.014553311 9 950.21 80.0030091710 8 4595.58 0.0145533 11 9 950.219 0.00300917 12 12 10 4381.29 0.0138747 13 11 13703.6 0.043396 614 12 25399.1 0.080434 115 13 34352. 20.10878713 11 13703.6 0.0433968 14 12 25399.1 0.0804342 15 13 34352.3 0.108787 16 16 14 35593.2 0.112717 17 15 27188.8 0.086101 718 16 12958.7 0.041037 817 15 27188.8 0.0861018 18 16 12958.7 0.0410377 19 19 17 1781.96 0.00564314 20 20 18 1581.75 0.00500911 21 19 12456.1 0.039446 222 20 26589.9 0.084205 523 21 35058. 8 0.11102524 22 33936. 40.1074725 23 25087. 5 0.079447326 24 13471.1 0.042660 321 19 12456.1 0.0394463 22 20 26589.9 0.0842054 23 21 35058.7 0.111024 24 22 33936.3 0.10747 25 23 25087.4 0.0794472 26 24 13471.1 0.0426605 27 27 25 4223.04 0.0133736 28 26 884.70 20.0028016929 27 4652. 58 0.014733928 26 884.701 0.00280169 29 27 4652.61 0.014734 30 30 28 14204.6 0.0449835 31 29 25917.7 0.082076 631 29 25917.7 0.0820765 32 32 30 0 0 -
tests/integration/MolecularDynamics/post/water-system_initial_steps.data
r3e334e r8d56a6 1 1 # ATOMDATA Id type x=3 u=3 F=3 neighbors=2 2 2 # Box 10 0 0 0 10 0 0 0 10 3 1 O 2.3866 7 1.66667 1.66667 0 0 0 0 0 0 2 34 2 H 3.1066 7 1.66667 2.22467 0 0 0 0 0 0 1 05 3 H 1.6666 7 1.66667 2.22467 0 0 0 0 0 0 1 06 4 O 2.3866 7 1.66667 5 0 0 0 0 0 0 5 67 5 H 3.1066 7 1.66667 5.558 0 0 0 0 0 0 4 08 6 H 1.6666 7 1.66667 5.558 0 0 0 0 0 0 4 09 7 O 2.3866 7 1.66667 8.33333 0 0 0 0 0 0 8 910 8 H 3.1066 7 1.66667 8.89133 0 0 0 0 0 0 7 011 9 H 1.6666 7 1.66667 8.89133 0 0 0 0 0 0 7 012 10 O 2.3866 7 5 1.66667 0 0 0 0 0 0 11 1213 11 H 3.1066 7 5 2.22467 0 0 0 0 0 0 10 014 12 H 1.6666 7 5 2.22467 0 0 0 0 0 0 10 015 13 O 2.3866 7 5 5 0 0 0 0 0 0 14 1516 14 H 3.1066 7 5 5.558 0 0 0 0 0 0 13 017 15 H 1.6666 7 5 5.558 0 0 0 0 0 0 13 018 16 O 2.3866 7 5 8.33333 0 0 0 0 0 0 17 1819 17 H 3.1066 7 5 8.89133 0 0 0 0 0 0 16 020 18 H 1.6666 7 5 8.89133 0 0 0 0 0 0 16 021 19 O 2.3866 7 8.33333 1.66667 0 0 0 0 0 0 20 2122 20 H 3.1066 7 8.33333 2.22467 0 0 0 0 0 0 19 023 21 H 1.6666 7 8.33333 2.22467 0 0 0 0 0 0 19 024 22 O 2.3866 7 8.33333 5 0 0 0 0 0 0 23 2425 23 H 3.1066 7 8.33333 5.558 0 0 0 0 0 0 22 026 24 H 1.6666 7 8.33333 5.558 0 0 0 0 0 0 22 027 25 O 2.3866 7 8.33333 8.33333 0 0 0 0 0 0 26 2728 26 H 3.1066 7 8.33333 8.89133 0 0 0 0 0 0 25 029 27 H 1.6666 7 8.33333 8.89133 0 0 0 0 0 0 25 030 28 O 5.72 1.6666 7 1.66667 0 0 0 0 0 0 29 3031 29 H 6.44 1.6666 7 2.22467 0 0 0 0 0 0 28 032 30 H 5 1.6666 7 2.22467 0 0 0 0 0 0 28 033 31 O 5.72 1.6666 7 5 0 0 0 0 0 0 32 3334 32 H 6.44 1.6666 7 5.558 0 0 0 0 0 0 31 035 33 H 5 1.6666 7 5.558 0 0 0 0 0 0 31 036 34 O 5.72 1.6666 7 8.33333 0 0 0 0 0 0 35 3637 35 H 6.44 1.6666 7 8.89133 0 0 0 0 0 0 34 038 36 H 5 1.6666 7 8.89133 0 0 0 0 0 0 34 039 37 O 5.72 5 1.6666 7 0 0 0 0 0 0 38 3940 38 H 6.44 5 2.2246 7 0 0 0 0 0 0 37 041 39 H 5 5 2.2246 7 0 0 0 0 0 0 37 03 1 O 2.386666667 1.666666667 1.666666667 0 0 0 0 0 0 2 3 4 2 H 3.106666667 1.666666667 2.224666667 0 0 0 0 0 0 1 0 5 3 H 1.666666667 1.666666667 2.224666667 0 0 0 0 0 0 1 0 6 4 O 2.386666667 1.666666667 5 0 0 0 0 0 0 5 6 7 5 H 3.106666667 1.666666667 5.558 0 0 0 0 0 0 4 0 8 6 H 1.666666667 1.666666667 5.558 0 0 0 0 0 0 4 0 9 7 O 2.386666667 1.666666667 8.333333333 0 0 0 0 0 0 8 9 10 8 H 3.106666667 1.666666667 8.891333333 0 0 0 0 0 0 7 0 11 9 H 1.666666667 1.666666667 8.891333333 0 0 0 0 0 0 7 0 12 10 O 2.386666667 5 1.666666667 0 0 0 0 0 0 11 12 13 11 H 3.106666667 5 2.224666667 0 0 0 0 0 0 10 0 14 12 H 1.666666667 5 2.224666667 0 0 0 0 0 0 10 0 15 13 O 2.386666667 5 5 0 0 0 0 0 0 14 15 16 14 H 3.106666667 5 5.558 0 0 0 0 0 0 13 0 17 15 H 1.666666667 5 5.558 0 0 0 0 0 0 13 0 18 16 O 2.386666667 5 8.333333333 0 0 0 0 0 0 17 18 19 17 H 3.106666667 5 8.891333333 0 0 0 0 0 0 16 0 20 18 H 1.666666667 5 8.891333333 0 0 0 0 0 0 16 0 21 19 O 2.386666667 8.333333333 1.666666667 0 0 0 0 0 0 20 21 22 20 H 3.106666667 8.333333333 2.224666667 0 0 0 0 0 0 19 0 23 21 H 1.666666667 8.333333333 2.224666667 0 0 0 0 0 0 19 0 24 22 O 2.386666667 8.333333333 5 0 0 0 0 0 0 23 24 25 23 H 3.106666667 8.333333333 5.558 0 0 0 0 0 0 22 0 26 24 H 1.666666667 8.333333333 5.558 0 0 0 0 0 0 22 0 27 25 O 2.386666667 8.333333333 8.333333333 0 0 0 0 0 0 26 27 28 26 H 3.106666667 8.333333333 8.891333333 0 0 0 0 0 0 25 0 29 27 H 1.666666667 8.333333333 8.891333333 0 0 0 0 0 0 25 0 30 28 O 5.72 1.666666667 1.666666667 0 0 0 0 0 0 29 30 31 29 H 6.44 1.666666667 2.224666667 0 0 0 0 0 0 28 0 32 30 H 5 1.666666667 2.224666667 0 0 0 0 0 0 28 0 33 31 O 5.72 1.666666667 5 0 0 0 0 0 0 32 33 34 32 H 6.44 1.666666667 5.558 0 0 0 0 0 0 31 0 35 33 H 5 1.666666667 5.558 0 0 0 0 0 0 31 0 36 34 O 5.72 1.666666667 8.333333333 0 0 0 0 0 0 35 36 37 35 H 6.44 1.666666667 8.891333333 0 0 0 0 0 0 34 0 38 36 H 5 1.666666667 8.891333333 0 0 0 0 0 0 34 0 39 37 O 5.72 5 1.666666667 0 0 0 0 0 0 38 39 40 38 H 6.44 5 2.224666667 0 0 0 0 0 0 37 0 41 39 H 5 5 2.224666667 0 0 0 0 0 0 37 0 42 42 40 O 5.72 5 5 0 0 0 0 0 0 41 42 43 43 41 H 6.44 5 5.558 0 0 0 0 0 0 40 0 44 44 42 H 5 5 5.558 0 0 0 0 0 0 40 0 45 43 O 5.72 5 8.33333 0 0 0 0 0 0 44 4546 44 H 6.44 5 8.89133 0 0 0 0 0 0 43 047 45 H 5 5 8.89133 0 0 0 0 0 0 43 048 46 O 5.72 8.33333 1.66667 0 0 0 0 0 0 47 4849 47 H 6.44 8.33333 2.22467 0 0 0 0 0 0 46 050 48 H 5 8.33333 2.22467 0 0 0 0 0 0 46 051 49 O 5.72 8.33333 5 0 0 0 0 0 0 50 5152 50 H 6.44 8.33333 5.558 0 0 0 0 0 0 49 053 51 H 5 8.33333 5.558 0 0 0 0 0 0 49 054 52 O 5.72 8.33333 8.33333 0 0 0 0 0 0 53 5455 53 H 6.44 8.33333 8.89133 0 0 0 0 0 0 52 056 54 H 5 8.33333 8.89133 0 0 0 0 0 0 52 057 55 O 9.05333 1.66667 1.66667 0 0 0 0 0 0 56 5758 56 H 9.77333 1.66667 2.22467 0 0 0 0 0 0 55 059 57 H 8.33333 1.66667 2.22467 0 0 0 0 0 0 55 060 58 O 9.05333 1.66667 5 0 0 0 0 0 0 59 6061 59 H 9.77333 1.66667 5.558 0 0 0 0 0 0 58 062 60 H 8.33333 1.66667 5.558 0 0 0 0 0 0 58 063 61 O 9.05333 1.66667 8.33333 0 0 0 0 0 0 62 6364 62 H 9.77333 1.66667 8.89133 0 0 0 0 0 0 61 065 63 H 8.33333 1.66667 8.89133 0 0 0 0 0 0 61 066 64 O 9.05333 5 1.66667 0 0 0 0 0 0 65 6667 65 H 9.77333 5 2.22467 0 0 0 0 0 0 64 068 66 H 8.33333 5 2.22467 0 0 0 0 0 0 64 069 67 O 9.05333 5 5 0 0 0 0 0 0 68 6970 68 H 9.77333 5 5.558 0 0 0 0 0 0 67 071 69 H 8.33333 5 5.558 0 0 0 0 0 0 67 072 70 O 9.05333 5 8.33333 0 0 0 0 0 0 71 7273 71 H 9.77333 5 8.89133 0 0 0 0 0 0 70 074 72 H 8.33333 5 8.89133 0 0 0 0 0 0 70 075 73 O 9.05333 8.33333 1.66667 0 0 0 0 0 0 74 7576 74 H 9.77333 8.33333 2.22467 0 0 0 0 0 0 73 077 75 H 8.33333 8.33333 2.22467 0 0 0 0 0 0 73 078 76 O 9.05333 8.33333 5 0 0 0 0 0 0 77 7879 77 H 9.77333 8.33333 5.558 0 0 0 0 0 0 76 080 78 H 8.33333 8.33333 5.558 0 0 0 0 0 0 76 081 79 O 9.05333 8.33333 8.33333 0 0 0 0 0 0 80 8182 80 H 9.77333 8.33333 8.89133 0 0 0 0 0 0 79 083 81 H 8.33333 8.33333 8.89133 0 0 0 0 0 0 79 045 43 O 5.72 5 8.333333333 0 0 0 0 0 0 44 45 46 44 H 6.44 5 8.891333333 0 0 0 0 0 0 43 0 47 45 H 5 5 8.891333333 0 0 0 0 0 0 43 0 48 46 O 5.72 8.333333333 1.666666667 0 0 0 0 0 0 47 48 49 47 H 6.44 8.333333333 2.224666667 0 0 0 0 0 0 46 0 50 48 H 5 8.333333333 2.224666667 0 0 0 0 0 0 46 0 51 49 O 5.72 8.333333333 5 0 0 0 0 0 0 50 51 52 50 H 6.44 8.333333333 5.558 0 0 0 0 0 0 49 0 53 51 H 5 8.333333333 5.558 0 0 0 0 0 0 49 0 54 52 O 5.72 8.333333333 8.333333333 0 0 0 0 0 0 53 54 55 53 H 6.44 8.333333333 8.891333333 0 0 0 0 0 0 52 0 56 54 H 5 8.333333333 8.891333333 0 0 0 0 0 0 52 0 57 55 O 9.053333333 1.666666667 1.666666667 0 0 0 0 0 0 56 57 58 56 H 9.773333333 1.666666667 2.224666667 0 0 0 0 0 0 55 0 59 57 H 8.333333333 1.666666667 2.224666667 0 0 0 0 0 0 55 0 60 58 O 9.053333333 1.666666667 5 0 0 0 0 0 0 59 60 61 59 H 9.773333333 1.666666667 5.558 0 0 0 0 0 0 58 0 62 60 H 8.333333333 1.666666667 5.558 0 0 0 0 0 0 58 0 63 61 O 9.053333333 1.666666667 8.333333333 0 0 0 0 0 0 62 63 64 62 H 9.773333333 1.666666667 8.891333333 0 0 0 0 0 0 61 0 65 63 H 8.333333333 1.666666667 8.891333333 0 0 0 0 0 0 61 0 66 64 O 9.053333333 5 1.666666667 0 0 0 0 0 0 65 66 67 65 H 9.773333333 5 2.224666667 0 0 0 0 0 0 64 0 68 66 H 8.333333333 5 2.224666667 0 0 0 0 0 0 64 0 69 67 O 9.053333333 5 5 0 0 0 0 0 0 68 69 70 68 H 9.773333333 5 5.558 0 0 0 0 0 0 67 0 71 69 H 8.333333333 5 5.558 0 0 0 0 0 0 67 0 72 70 O 9.053333333 5 8.333333333 0 0 0 0 0 0 71 72 73 71 H 9.773333333 5 8.891333333 0 0 0 0 0 0 70 0 74 72 H 8.333333333 5 8.891333333 0 0 0 0 0 0 70 0 75 73 O 9.053333333 8.333333333 1.666666667 0 0 0 0 0 0 74 75 76 74 H 9.773333333 8.333333333 2.224666667 0 0 0 0 0 0 73 0 77 75 H 8.333333333 8.333333333 2.224666667 0 0 0 0 0 0 73 0 78 76 O 9.053333333 8.333333333 5 0 0 0 0 0 0 77 78 79 77 H 9.773333333 8.333333333 5.558 0 0 0 0 0 0 76 0 80 78 H 8.333333333 8.333333333 5.558 0 0 0 0 0 0 76 0 81 79 O 9.053333333 8.333333333 8.333333333 0 0 0 0 0 0 80 81 82 80 H 9.773333333 8.333333333 8.891333333 0 0 0 0 0 0 79 0 83 81 H 8.333333333 8.333333333 8.891333333 0 0 0 0 0 0 79 0 84 84 # ATOMDATA Id type x=3 u=3 F=3 neighbors=2 85 1 O 2.3866 7 1.66667 1.66667 -1.99725e-16 -3.55691e-16 -0.000554706 -1.27852e-14 -2.27628e-14 -0.0354992 386 2 H 3.1066 7 1.66667 2.22467 0.00836884 -3.85638e-15 0.00440215 0.0337432 -1.55489e-14 0.01774951 087 3 H 1.6666 7 1.66667 2.22467 -0.00836884 -3.84982e-15 0.00440215 -0.0337432 -1.55225e-14 0.01774951 088 4 O 2.3866 7 1.66667 5 -2.24374e-16 -3.5714e-16 -0.000554706 -1.43627e-14 -2.28556e-14 -0.0354995 689 5 H 3.1066 7 1.66667 5.558 0.00836884 -3.8392e-15 0.00440215 0.0337432 -1.54797e-14 0.01774954 090 6 H 1.6666 7 1.66667 5.558 -0.00836884 -3.84399e-15 0.00440215 -0.0337432 -1.5499e-14 0.01774954 091 7 O 2.3866 7 1.66667 8.33333 -2.24813e-16 -3.56947e-16 -0.000554706 -1.43908e-14 -2.28432e-14 -0.0354998 992 8 H 3.1066 7 1.66667 8.89133 0.00836884 -3.84194e-15 0.00440215 0.0337432 -1.54907e-14 0.01774957 093 9 H 1.6666 7 1.66667 8.89133 -0.00836884 -3.84432e-15 0.00440215 -0.0337432 -1.55003e-14 0.01774957 094 10 O 2.3866 7 5 1.66667 -1.96327e-16 5.5246e-16 -0.000554706 -1.25678e-14 3.53552e-14 -0.03549911 1295 11 H 3.1066 7 5 2.22467 0.00836884 -3.33862e-15 0.00440215 0.0337432 -1.34613e-14 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-1.350515163e-14 0.01774948722 49 0 136 52 O 5.72 8.333333333 8.333333333 4.044722942e-16 1.130969176e-15 -0.0005547061447 2.588095716e-14 7.237750339e-14 -0.03549897444 53 54 137 53 H 6.44 8.333333333 8.891333333 0.008368844759 -3.344749329e-15 0.004402154568 0.03374318207 -1.348602929e-14 0.01774948722 52 0 138 54 H 5 8.333333333 8.891333333 -0.008368844759 -3.354128683e-15 0.004402154568 -0.03374318207 -1.352384685e-14 0.01774948722 52 0 139 55 O 9.053333333 1.666666667 1.666666667 -1.62160808e-15 -3.555639294e-16 -0.0005547061447 -1.037800825e-13 -2.275466923e-14 -0.03549897444 56 57 140 56 H 9.773333333 1.666666667 2.224666667 0.008368844759 -3.867525325e-15 0.004402154568 0.03374318207 -1.559386211e-14 0.01774948722 55 0 141 57 H 8.333333333 1.666666667 2.224666667 -0.008368844759 -3.840691196e-15 0.004402154568 -0.03374318207 -1.54856669e-14 0.01774948722 55 0 142 58 O 9.053333333 1.666666667 5 -1.646361815e-15 -3.567492875e-16 -0.0005547061447 -1.053642225e-13 -2.28305274e-14 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tests/integration/MolecularDynamics/post/water.ekin
r3e334e r8d56a6 1 1 # Step Temperature [K] Temperature [a.u.] 2 2 0 0 0 3 1 58.4772 0.00018518 64 2 460.3 80.001457943 1 58.4772 0.000185187 4 2 460.379 0.00145794 5 5 3 981.739 0.00310899 6 6 4 1299.18 0.00411426 7 5 1266.57 0.00401 0998 6 946.91 8 0.002998719 7 518.56 10.0016421910 8 170.20 6 0.000539017 5 1266.57 0.004011 8 6 946.919 0.00299872 9 7 518.562 0.00164219 10 8 170.207 0.000539013 11 11 9 35.1933 0.000111451 12 10 162.27 0.0005138 813 11 507.5 39 0.0016072814 12 940.70 60.0029790415 13 1272.3 0.0040291512 10 162.27 0.000513879 13 11 507.542 0.00160729 14 12 940.707 0.00297904 15 13 1272.31 0.00402916 16 16 14 1318.27 0.00417471 17 15 1006.99 0.0031889 518 16 479.95 2 0.0015199217 15 1006.99 0.00318896 18 16 479.95 0.00151991 19 19 17 65.9985 0.000209005 20 20 18 58.5834 0.000185523 21 21 19 461.338 0.00146097 22 20 984.81 30.0031187223 21 1298.47 0.0041120 324 22 1256.9 0.0039803 825 23 929.16 50.0029424926 24 498.92 8 0.0015800122 20 984.812 0.00311872 23 21 1298.47 0.00411202 24 22 1256.9 0.00398037 25 23 929.163 0.00294249 26 24 498.929 0.00158002 27 27 25 156.409 0.000495318 28 28 26 32.7667 0.000103766 29 27 172.31 8 0.00054569929 27 172.319 0.000545702 30 30 28 526.098 0.00166605 31 29 959.91 50.0030398731 29 959.914 0.00303987 32 32 30 0 0 -
tests/integration/MolecularDynamics/post/water_initial_steps.data
r3e334e r8d56a6 5 5 3 H 4.28 5 5.186 0 0 0 0 0 0 1 0 6 6 # ATOMDATA Id type x=3 u=3 F=3 neighbors=2 7 1 O 5 5 4.628 5.0264 9e-16 5.07973e-16 -0.000554706 3.21798e-14 3.25082e-14 -0.0354992 38 2 H 5.72 5 5.186 0.00836884 -4.03771e-15 0.00440215 0.0337432 -1.62801e-14 0.01774951 09 3 H 4.28 5 5.186 -0.00836884 -4.02484e-15 0.00440215 -0.0337432 -1.62282e-14 0.01774951 07 1 O 5 5 4.628 5.026486633e-16 5.079728472e-16 -0.0005547061447 3.217982862e-14 3.250823033e-14 -0.03549897444 2 3 8 2 H 5.72 5 5.186 0.008368844759 -4.037712516e-15 0.004402154568 0.03374318207 -1.628005687e-14 0.01774948722 1 0 9 3 H 4.28 5 5.186 -0.008368844759 -4.024844609e-15 0.004402154568 -0.03374318207 -1.622817346e-14 0.01774948722 1 0
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