Changeset d40189 for tests/integration
- Timestamp:
- Apr 23, 2021, 8:31:23 PM (5 years ago)
- Branches:
- Candidate_v1.7.0, stable
- Children:
- 61cc0f
- Parents:
- cbbb6a
- git-author:
- Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)
- Location:
- tests/integration/MolecularDynamics
- Files:
-
- 8 edited
-
post/ethane.ekin (modified) (1 diff)
-
post/methane.ekin (modified) (1 diff)
-
post/water-system.ekin (modified) (1 diff)
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post/water.ekin (modified) (1 diff)
-
testsuite-integration-moleculardynamics-ethane.at (modified) (1 diff)
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testsuite-integration-moleculardynamics-methane.at (modified) (1 diff)
-
testsuite-integration-moleculardynamics-water-system.at (modified) (1 diff)
-
testsuite-integration-moleculardynamics-water.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/integration/MolecularDynamics/post/ethane.ekin
rcbbb6a rd40189 1 # Step Temperature [K] Temperature [a.u.]2 0 0 0 3 1 1.401 4.43672e-06 4 2 12.1231 3.83918e-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 0.000345889 10 8 117.142 0.000370966 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 0.000417777 18 16 117.233 0.000371254 19 17 96.5924 0.00030589 20 18 73.5771 0.000233005 21 19 52.8126 0.000167248 22 20 38.6023 0.000122246 23 21 33.6441 0.000106545 24 22 38.2553 0.000121147 25 23 50.3448 0.000159433 26 24 66.1376 0.000209446 27 25 81.4161 0.00025783 28 26 92.8668 0.000294092 29 27 99.0622 0.000313712 30 28 100.71 0.00031893 31 29 100.06 0.000316871 32 30 0 0 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 0 0 0 0 0 0 0 3 1 1.401 4.43672e-06 2.57954e-13 0.00504052 0.00357274 0.066264 4 2 12.1231 3.83918e-05 1.12987e-12 0.01476 0.00331819 0.061694 5 3 31.1417 9.86199e-05 9.9227e-13 0.0234262 0.002826 0.0529991 6 4 54.3465 0.000172105 7.53833e-13 0.0304412 0.00213055 0.0430584 7 5 77.1936 0.000244458 1.24229e-12 0.0353597 0.00128414 0.0322921 8 6 96.0579 0.000304198 1.08248e-12 0.0398392 0.00035621 0.0213509 9 7 109.223 0.000345889 1.04323e-12 0.0444114 0.000572399 0.0120274 10 8 117.142 0.000370966 1.09997e-12 0.048227 0.00141165 0.0160359 11 9 121.858 0.000385901 2.28758e-13 0.0514729 0.00207988 0.0195696 12 10 125.811 0.000398422 2.12031e-12 0.0543302 0.00251179 0.0175494 13 11 130.531 0.000413369 9.24642e-13 0.056918 0.00267068 0.0172561 14 12 135.791 0.000430026 1.05506e-12 0.0592588 0.00255473 0.0281656 15 13 139.614 0.000442133 1.51122e-12 0.0612817 0.00219659 0.045587 16 14 139.133 0.00044061 2.01328e-12 0.0628585 0.00165645 0.065932 17 15 131.924 0.000417777 5.34548e-13 0.0638539 0.00101084 0.0892824 18 16 117.233 0.000371254 1.51623e-12 0.0641691 0.000340559 0.114649 19 17 96.5924 0.00030589 1.42732e-12 0.0637666 0.000283701 0.136545 20 18 73.5771 0.000233005 6.88376e-13 0.0626725 0.000795992 0.152797 21 19 52.8126 0.000167248 5.84564e-13 0.0609593 0.00115536 0.161664 22 20 38.6023 0.000122246 8.37237e-12 0.0587179 0.00133364 0.161959 23 21 33.6441 0.000106545 4.44188e-12 0.0560255 0.00131885 0.153115 24 22 38.2553 0.000121147 4.45807e-12 0.056664 0.00111447 0.135211 25 23 50.3448 0.000159433 5.09646e-12 0.0657489 0.000742364 0.108977 26 24 66.1376 0.000209446 8.01076e-12 0.0753349 0.000286079 0.0757502 27 25 81.4161 0.00025783 3.96693e-12 0.0831968 0.000494922 0.0374326 28 26 92.8668 0.000294092 7.08735e-12 0.0885877 0.00112148 0.0225093 29 27 99.0622 0.000313712 9.57206e-12 0.0910247 0.00172918 0.0587604 30 28 100.71 0.00031893 4.09932e-12 0.0905912 0.00222144 0.0970089 31 29 100.06 0.000316871 6.54523e-12 0.0875692 0.00252291 0.130685 32 30 0 0 0 0 0.00257913 0.1578 -
tests/integration/MolecularDynamics/post/methane.ekin
rcbbb6a rd40189 1 # Step Temperature [K] Temperature [a.u.]2 0 0 0 3 1 0.000863351 2.73407e-09 4 2 0.00727496 2.30384e-08 5 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 8 0.0204576 6.47853e-08 11 9 0.0113367 3.59012e-08 12 10 0.00606215 1.91977e-08 13 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 16 0.0343052 1.08638e-07 19 17 0.0266637 8.4439e-08 20 18 0.0159337 5.0459e-08 21 19 0.00609691 1.93078e-08 22 20 0.000826957 2.61882e-09 23 21 0.0020693 6.55309e-09 24 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 30 0 0 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 0 0 0 0 0 0 0 3 1 0.000863351 2.73407e-09 1.2172e-14 0.000115081 0.00211491 0.00253608 4 2 0.00727496 2.30384e-08 3.21331e-14 0.000334607 0.00191794 0.00230147 5 3 0.0176719 5.59635e-08 1.98279e-14 0.000523328 0.00154631 0.00185858 6 4 0.0281436 8.91255e-08 5.59618e-14 0.000664274 0.00104642 0.00126201 7 5 0.0348099 1.10237e-07 4.54568e-14 0.000745497 0.000518864 0.000630743 8 6 0.0353158 1.11838e-07 8.40663e-14 0.00076148 0.000449483 0.000535393 9 7 0.029723 9.41274e-08 7.91427e-14 0.000714182 0.000939346 0.00112269 10 8 0.0204576 6.47853e-08 3.43205e-14 0.000614094 0.00141752 0.00169359 11 9 0.0113367 3.59012e-08 4.31647e-14 0.000485177 0.00176489 0.00211218 12 10 0.00606215 1.91977e-08 1.97794e-14 0.000385128 0.00193639 0.00231969 13 11 0.00676706 2.143e-08 3.66377e-14 0.000373837 0.00191298 0.00229362 14 12 0.0131817 4.17441e-08 8.46967e-14 0.000451531 0.00169796 0.00203792 15 13 0.0227414 7.20177e-08 4.71319e-14 0.000565648 0.00131631 0.0015888 16 14 0.0315922 1.00047e-07 9.59174e-15 0.000661445 0.000817211 0.000999064 17 15 0.0361049 1.14338e-07 1.16037e-14 0.000702479 0.000333106 0.000423937 18 16 0.0343052 1.08638e-07 3.19296e-14 0.00068007 0.000528082 0.000630566 19 17 0.0266637 8.4439e-08 6.53126e-14 0.000594256 0.00104725 0.00124796 20 18 0.0159337 5.0459e-08 6.06521e-14 0.000452554 0.001493 0.00178051 21 19 0.00609691 1.93078e-08 1.06581e-14 0.000273144 0.00179313 0.00213963 22 20 0.000826957 2.61882e-09 6.77149e-15 0.000118154 0.00191217 0.002283 23 21 0.0020693 6.55309e-09 9.84265e-15 0.000186594 0.00183745 0.00219537 24 22 0.00929375 2.94316e-08 5.95347e-14 0.000371295 0.00157913 0.00188856 25 23 0.01971 6.2418e-08 4.56724e-14 0.000525725 0.00117251 0.00140395 26 24 0.0293594 9.29757e-08 6.71977e-14 0.000630164 0.00069651 0.000835142 27 25 0.034652 1.09737e-07 7.16906e-14 0.000674343 0.000448469 0.000548784 28 26 0.0337483 1.06875e-07 2.79167e-14 0.000656999 0.000810418 0.000966341 29 27 0.0272467 8.62853e-08 6.08695e-14 0.00058281 0.00129905 0.00155278 30 28 0.0179175 5.67416e-08 7.79305e-14 0.000466508 0.00170109 0.00203175 31 29 0.00959431 3.03834e-08 9.81057e-14 0.0003685 0.00194895 0.00232521 32 30 0 0 0 0 0.00200927 0.00239413 -
tests/integration/MolecularDynamics/post/water-system.ekin
rcbbb6a rd40189 1 # Step Temperature [K] Temperature [a.u.]2 0 0 0 3 1 1578.89 0.00500004 4 2 12430.2 0.0393643 5 3 26507 0.0839426 6 4 35077.8 0.111085 7 5 34197.5 0.108297 8 6 25566.8 0.0809654 9 7 14001.2 0.0443391 10 8 4595.58 0.0145533 11 9 950.219 0.00300917 12 10 4381.29 0.0138747 13 11 13703.6 0.0433968 14 12 25399.1 0.0804342 15 13 34352.3 0.108787 16 14 35593.2 0.112717 17 15 27188.8 0.0861018 18 16 12958.7 0.0410377 19 17 1781.96 0.00564314 20 18 1581.75 0.00500911 21 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 25 4223.04 0.0133736 28 26 884.701 0.00280169 29 27 4652.61 0.014734 30 28 14204.6 0.0449835 31 29 25917.7 0.0820765 32 30 0 0 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 0 0 0 0 0 0 0 3 1 1578.89 0.00500004 9.06188e-13 0.661194 14.3685 16.4039 4 2 12430.2 0.0393643 1.9935e-11 1.8488 11.2087 12.8036 5 3 26507 0.0839426 1.1623e-10 2.68058 6.05849 6.93555 6 4 35077.8 0.111085 6.10614e-11 3.0483 0.450909 0.589246 7 5 34197.5 0.108297 2.96961e-11 2.95677 4.48443 5.09569 8 6 25566.8 0.0809654 5.21259e-11 2.48409 8.23102 9.36826 9 7 14001.2 0.0443391 1.38478e-10 1.74411 10.7021 12.1896 10 8 4595.58 0.0145533 7.27373e-12 0.902779 11.9922 13.6653 11 9 950.219 0.00300917 1.43578e-12 0.66937 12.2121 13.9211 12 10 4381.29 0.0138747 1.17613e-11 1.48253 11.4138 13.0157 13 11 13703.6 0.0433968 3.34285e-11 2.3626 9.57008 10.9182 14 12 25399.1 0.0804342 2.33371e-10 3.0736 6.59631 7.53183 15 13 34352.3 0.108787 4.53296e-11 3.49339 2.42475 2.78136 16 14 35593.2 0.112717 3.60412e-11 3.51559 2.83721 3.22266 17 15 27188.8 0.0861018 1.36896e-11 3.06485 8.66953 9.86756 18 16 12958.7 0.0410377 1.19465e-10 2.13853 13.9648 15.9024 19 17 1781.96 0.00564314 3.33153e-12 0.852408 17.2297 19.6231 20 18 1581.75 0.00500911 1.3196e-11 0.617324 17.3252 19.731 21 19 12456.1 0.0394463 8.97504e-11 1.90791 14.2467 16.221 22 20 26589.9 0.0842054 7.12127e-11 2.85094 9.12579 10.3833 23 21 35058.7 0.111024 2.67518e-11 3.32459 3.45039 3.91714 24 22 33936.3 0.10747 1.4832e-10 3.32963 1.67646 1.95061 25 23 25087.4 0.0794472 1.25843e-10 2.94034 5.73859 6.57007 26 24 13471.1 0.0426605 7.45507e-11 2.26257 8.63146 9.86449 27 25 4223.04 0.0133736 2.98024e-11 1.4189 10.4245 11.9047 28 26 884.701 0.00280169 2.83742e-12 0.652115 11.2034 12.7879 29 27 4652.61 0.014734 6.45068e-12 0.90172 10.996 12.5457 30 28 14204.6 0.0449835 5.23856e-11 1.71093 9.75127 11.1202 31 29 25917.7 0.0820765 1.64928e-10 2.41862 7.35857 8.38604 32 30 0 0 0 0 3.72276 4.23596 -
tests/integration/MolecularDynamics/post/water.ekin
rcbbb6a rd40189 1 # Step Temperature [K] Temperature [a.u.]2 0 0 0 3 1 58.4772 0.000185187 4 2 460.379 0.00145794 5 3 981.739 0.00310899 6 4 1299.18 0.00411426 7 5 1266.57 0.004011 8 6 946.919 0.00299872 9 7 518.562 0.00164219 10 8 170.207 0.000539013 11 9 35.1933 0.000111451 12 10 162.27 0.000513879 13 11 507.542 0.00160729 14 12 940.707 0.00297904 15 13 1272.31 0.00402916 16 14 1318.27 0.00417471 17 15 1006.99 0.00318896 18 16 479.95 0.00151991 19 17 65.9985 0.000209005 20 18 58.5834 0.000185523 21 19 461.338 0.00146097 22 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 25 156.409 0.000495318 28 26 32.7667 0.000103766 29 27 172.319 0.000545702 30 28 526.098 0.00166605 31 29 959.914 0.00303987 32 30 0 0 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 0 0 0 0 0 0 0 3 1 58.4772 0.000185187 3.3674e-14 0.0244887 0.532165 0.607551 4 2 460.379 0.00145794 7.38394e-13 0.0684741 0.415137 0.474208 5 3 981.739 0.00310899 7.8601e-12 0.0992806 0.224388 0.256872 6 4 1299.18 0.00411426 6.69922e-12 0.1129 0.0167003 0.0218239 7 5 1266.57 0.004011 1.10014e-12 0.10951 0.16609 0.188729 8 6 946.919 0.00299872 1.9307e-12 0.0920035 0.304852 0.346972 9 7 518.562 0.00164219 6.69666e-12 0.0645965 0.396375 0.451468 10 8 170.207 0.000539013 1.47926e-13 0.0334362 0.444154 0.506122 11 9 35.1933 0.000111451 1.34127e-12 0.0247915 0.4523 0.515597 12 10 162.27 0.000513879 4.46311e-13 0.0549084 0.422732 0.482065 13 11 507.542 0.00160729 7.78896e-13 0.0875038 0.354448 0.404376 14 12 940.707 0.00297904 8.64447e-12 0.113837 0.244308 0.278957 15 13 1272.31 0.00402916 1.42651e-12 0.129385 0.0898054 0.103013 16 14 1318.27 0.00417471 9.42611e-13 0.130207 0.105082 0.119358 17 15 1006.99 0.00318896 3.23733e-12 0.113513 0.321094 0.365465 18 16 479.95 0.00151991 4.40349e-12 0.0792048 0.517215 0.588976 19 17 65.9985 0.000209005 8.65235e-13 0.0315707 0.638138 0.726781 20 18 58.5834 0.000185523 5.16138e-13 0.0228638 0.641673 0.730779 21 19 461.338 0.00146097 1.39973e-11 0.0706635 0.527655 0.600779 22 20 984.812 0.00311872 6.45097e-12 0.105591 0.337992 0.384565 23 21 1298.47 0.00411202 2.55576e-12 0.123133 0.127792 0.145079 24 22 1256.9 0.00398037 1.49027e-11 0.12332 0.0620911 0.072245 25 23 929.163 0.00294249 4.59533e-12 0.108901 0.21254 0.243336 26 24 498.929 0.00158002 1.65184e-12 0.0837989 0.319684 0.365351 27 25 156.409 0.000495318 2.48902e-12 0.0525517 0.386093 0.440915 28 26 32.7667 0.000103766 1.15889e-12 0.0241524 0.414942 0.473624 29 27 172.319 0.000545702 4.35334e-13 0.033397 0.407261 0.464654 30 28 526.098 0.00166605 4.60045e-13 0.063368 0.361158 0.41186 31 29 959.914 0.00303987 6.08612e-12 0.0895786 0.27254 0.310594 32 30 0 0 0 0 0.13788 0.156887 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at
rcbbb6a rd40189 88 88 -i $outputfile \ 89 89 --select-all-atoms \ 90 --save- temperature$tempfile], 0, [ignore], [ignore])90 --save-energies $tempfile], 0, [ignore], [ignore]) 91 91 AT_CHECK([diff $tempfile ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/$tempfile], 0) 92 92 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at
rcbbb6a rd40189 88 88 -i $outputfile \ 89 89 --select-all-atoms \ 90 --save- temperature$tempfile], 0, [ignore], [ignore])90 --save-energies $tempfile], 0, [ignore], [ignore]) 91 91 AT_CHECK([diff $tempfile ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/$tempfile], 0) 92 92 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at
rcbbb6a rd40189 93 93 -i $outputfile \ 94 94 --select-all-atoms \ 95 --save- temperature$tempfile], 0, [ignore], [ignore])95 --save-energies $tempfile], 0, [ignore], [ignore]) 96 96 AT_CHECK([diff $tempfile ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/$tempfile], 0) 97 97 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at
rcbbb6a rd40189 88 88 -i $outputfile \ 89 89 --select-all-atoms \ 90 --save- temperature$tempfile], 0, [ignore], [ignore])90 --save-energies $tempfile], 0, [ignore], [ignore]) 91 91 AT_CHECK([diff $tempfile ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/$tempfile], 0) 92 92
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