- Timestamp:
- Oct 22, 2025, 5:08:33 PM (32 hours ago)
- Branches:
- Candidate_v1.7.0, stable
- Children:
- 13e5be
- Parents:
- 15678e
- git-author:
- Frederik Heber <frederik.heber@…> (09/13/25 16:17:14)
- git-committer:
- Frederik Heber <frederik.heber@…> (10/22/25 17:08:33)
- Location:
- tests/integration
- Files:
-
- 14 edited
-
FragmentJobs/testsuite-integration-fragmentjobs-mpqc-jobs.at (modified) (2 diffs)
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FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at (modified) (2 diffs)
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MolecularDynamics/post/ethane.ekin (modified) (1 diff)
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MolecularDynamics/post/methane.ekin (modified) (1 diff)
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MolecularDynamics/post/water-system.ekin (modified) (1 diff)
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MolecularDynamics/post/water.ekin (modified) (1 diff)
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MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at (modified) (4 diffs)
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MolecularDynamics/testsuite-integration-moleculardynamics-methane.at (modified) (4 diffs)
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MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at (modified) (4 diffs)
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MolecularDynamics/testsuite-integration-moleculardynamics-water.at (modified) (4 diffs)
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PotentialFitting/testsuite-integration-potentialfitting-water.at (modified) (2 diffs)
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StructureOptimization/testsuite-integration-structureoptimization-ethane.at (modified) (2 diffs)
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StructureOptimization/testsuite-integration-structureoptimization-methane.at (modified) (2 diffs)
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StructureOptimization/testsuite-integration-structureoptimization-water.at (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/integration/FragmentJobs/testsuite-integration-fragmentjobs-mpqc-jobs.at
r15678e r91c409 28 28 29 29 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT &30 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT & 31 31 server_pid=$! 32 32 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 59 59 --analyse-fragment-results results.dat], 0, [stdout], [ignore], [kill $server_pid $worker_pid]) 60 60 61 # s end removeall to server such that all workers shutdown62 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])61 # shut worker down 62 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 63 63 64 64 # check that worker is truely down -
tests/integration/FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at
r15678e r91c409 28 28 29 29 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT &30 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT & 31 31 server_pid=$! 32 32 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 61 61 --analyse-fragment-results results.dat], 0, [stdout], [ignore], [kill $server_pid $worker_pid]) 62 62 63 # s end removeall to server such that all workers shutdown64 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])63 # shut worker down 64 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 65 65 66 66 # check that worker is truely down -
tests/integration/MolecularDynamics/post/ethane.ekin
r15678e r91c409 1 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 2 0 0 0 0 0 0 0 3 1 1.401 4.43672e-06 2.57954e-13 0.005040520.00357274 0.0662644 2 12.1231 3.83918e-05 1.12987e-12 0.014760.00331819 0.0616945 3 31.1417 9.86199e-05 9.9227e-13 0.02342620.002826 0.05299916 4 54.3465 0.000172105 7.53833e-13 0.03044120.00213055 0.04305847 5 77.1936 0.000244458 1.24229e-12 0.03535970.00128414 0.03229218 6 96.0579 0.000304198 1.08248e-12 0.03983920.00035621 0.02135099 7 109.223 0.000345889 1.04323e-12 0.04441140.000572399 0.012027410 8 117.142 0.000370966 1.09997e-12 0.0482270.00141165 0.016035911 9 121.858 0.000385901 2.28758e-13 0.0514729 0.00207988 0.019569612 10 125.811 0.000398422 2.12031e-12 0.05433020.00251179 0.017549413 11 130.531 0.000413369 9.24642e-13 0.056918 0.00267068 0.017256114 12 135.791 0.000430026 1.05506e-12 0.05925880.00255473 0.028165615 13 139.614 0.000442133 1.51122e-12 0.06128170.00219659 0.04558716 14 139.133 0.00044061 2.01328e-12 0.0628585 0.00165645 0.06593217 15 131.924 0.000417777 5.34548e-13 0.06385390.00101084 0.089282418 16 117.233 0.000371254 1.51623e-12 0.06416910.000340559 0.11464919 17 96.5924 0.00030589 1.42732e-12 0.06376660.000283701 0.13654520 18 73.5771 0.000233005 6.88376e-13 0.06267250.000795992 0.15279721 19 52.8126 0.000167248 5.84564e-13 0.06095930.00115536 0.16166422 20 38.6023 0.000122246 8.37237e-12 0.05871790.00133364 0.16195923 21 33.6441 0.000106545 4.44188e-12 0.05602550.00131885 0.15311524 22 38.2553 0.000121147 4.45807e-12 0.0566640.00111447 0.13521125 23 50.3448 0.000159433 5.09646e-12 0.06574890.000742364 0.10897726 24 66.1376 0.000209446 8.01076e-12 0.07533490.000286079 0.075750227 25 81.4161 0.00025783 3.96693e-12 0.08319680.000494922 0.037432628 26 92.8668 0.000294092 7.08735e-12 0.08858770.00112148 0.022509329 27 99.0622 0.000313712 9.57206e-12 0.09102470.00172918 0.058760430 28 100.71 0.00031893 4.09932e-12 0.09059120.00222144 0.097008931 29 100.06 0.000316871 6.54523e-12 0.08756920.00252291 0.1306853 1 0.00010761 3.4078e-10 3.19715e-15 6.24736e-05 0.00357274 0.066264 4 2 0.000931167 2.94883e-09 1.40039e-14 0.000182939 0.00331819 0.061694 5 3 0.00239196 7.5749e-09 1.22985e-14 0.000290351 0.002826 0.0529991 6 4 0.0041743 1.32192e-08 9.34322e-15 0.000377296 0.00213055 0.0430584 7 5 0.00592916 1.87766e-08 1.53973e-14 0.000438258 0.00128414 0.0322921 8 6 0.00737811 2.33651e-08 1.34166e-14 0.000493778 0.00035621 0.0213509 9 7 0.0083893 2.65674e-08 1.29301e-14 0.000550447 0.000572399 0.0120274 10 8 0.00899753 2.84935e-08 1.36333e-14 0.000597739 0.00141165 0.0160359 11 9 0.00935977 2.96407e-08 2.83529e-15 0.000637969 0.00207988 0.0195696 12 10 0.00966345 3.06024e-08 2.62797e-14 0.000673384 0.00251179 0.0175494 13 11 0.010026 3.17505e-08 1.14603e-14 0.000705458 0.00267068 0.0172561 14 12 0.01043 3.30299e-08 1.30767e-14 0.00073447 0.00255473 0.0281656 15 13 0.0107236 3.39598e-08 1.87304e-14 0.000759542 0.00219659 0.045587 16 14 0.0106867 3.38428e-08 2.49532e-14 0.000779085 0.00165645 0.065932 17 15 0.0101329 3.20891e-08 6.62534e-15 0.000791422 0.00101084 0.0892824 18 16 0.00900452 2.85157e-08 1.87926e-14 0.000795329 0.000340559 0.114649 19 17 0.00741916 2.34951e-08 1.76906e-14 0.000790341 0.000283701 0.136545 20 18 0.00565139 1.78969e-08 8.53192e-15 0.00077678 0.000795992 0.152797 21 19 0.00405649 1.28461e-08 7.24525e-15 0.000755546 0.00115536 0.161664 22 20 0.002965 9.38962e-09 1.03769e-13 0.000727765 0.00133364 0.161959 23 21 0.00258417 8.18359e-09 5.50539e-14 0.000694396 0.00131885 0.153115 24 22 0.00293835 9.30522e-09 5.52545e-14 0.000702309 0.00111447 0.135211 25 23 0.00386693 1.22459e-08 6.31669e-14 0.00081491 0.000742364 0.108977 26 24 0.00507997 1.60873e-08 9.92875e-14 0.000933721 0.000286079 0.0757502 27 25 0.00625349 1.98037e-08 4.91672e-14 0.00103116 0.000494922 0.0374326 28 26 0.00713301 2.25889e-08 8.78425e-14 0.00109798 0.00112148 0.0225093 29 27 0.00760887 2.40959e-08 1.18639e-13 0.00112819 0.00172918 0.0587604 30 28 0.00773544 2.44967e-08 5.08081e-14 0.00112281 0.00222144 0.0970089 31 29 0.00768549 2.43385e-08 8.11234e-14 0.00108536 0.00252291 0.130685 32 32 30 0 0 0 0 0.00257913 0.1578 -
tests/integration/MolecularDynamics/post/methane.ekin
r15678e r91c409 1 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 2 0 0 0 0 0 0 0 3 1 0.000863351 2.73407e-09 1.2172e-14 0.0001150810.00211491 0.002536084 2 0.00727496 2.30384e-08 3.21331e-14 0.0003346070.00191794 0.002301475 3 0.0176719 5.59635e-08 1.98279e-14 0.0005233280.00154631 0.001858586 4 0.0281436 8.91255e-08 5.59618e-14 0.0006642740.00104642 0.001262017 5 0.0348099 1.10237e-07 4.54568e-14 0.0007454970.000518864 0.0006307438 6 0.0353158 1.11838e-07 8.40663e-14 0.000761480.000449483 0.0005353939 7 0.029723 9.41274e-08 7.91427e-14 0.0007141820.000939346 0.0011226910 8 0.0204576 6.47853e-08 3.43205e-14 0.0006140940.00141752 0.0016935911 9 0.0113367 3.59012e-08 4.31647e-14 0.0004851770.00176489 0.0021121812 10 0.00606215 1.91977e-08 1.97794e-14 0.0003851280.00193639 0.0023196913 11 0.00676706 2.143e-08 3.66377e-14 0.0003738370.00191298 0.0022936214 12 0.0131817 4.17441e-08 8.46967e-14 0.0004515310.00169796 0.0020379215 13 0.0227414 7.20177e-08 4.71319e-14 0.0005656480.00131631 0.001588816 14 0.0315922 1.00047e-07 9.59174e-15 0.0006614450.000817211 0.00099906417 15 0.0361049 1.14338e-07 1.16037e-14 0.0007024790.000333106 0.00042393718 16 0.0343052 1.08638e-07 3.19296e-14 0.000680070.000528082 0.00063056619 17 0.0266637 8.4439e-08 6.53126e-14 0.000594256 0.00104725 0.0012479620 18 0.0159337 5.0459e-08 6.06521e-14 0.0004525540.001493 0.0017805121 19 0.00609691 1.93078e-08 1.06581e-14 0.0002731440.00179313 0.0021396322 20 0.000826957 2.61882e-09 6.77149e-15 0.0001181540.00191217 0.00228323 21 0.0020693 6.55309e-09 9.84265e-15 0.0001865940.00183745 0.0021953724 22 0.00929375 2.94316e-08 5.95347e-14 0.0003712950.00157913 0.0018885625 23 0.01971 6.2418e-08 4.56724e-14 0.0005257250.00117251 0.0014039526 24 0.0293594 9.29757e-08 6.71977e-14 0.0006301640.00069651 0.00083514227 25 0.034652 1.09737e-07 7.16906e-14 0.0006743430.000448469 0.00054878428 26 0.0337483 1.06875e-07 2.79167e-14 0.0006569990.000810418 0.00096634129 27 0.0272467 8.62853e-08 6.08695e-14 0.000582810.00129905 0.0015527830 28 0.0179175 5.67416e-08 7.79305e-14 0.0004665080.00170109 0.0020317531 29 0.00959431 3.03834e-08 9.81057e-14 0.00036850.00194895 0.002325213 1 6.63131e-08 2.10001e-13 1.50863e-16 1.42634e-06 0.00211491 0.00253608 4 2 5.58782e-07 1.76956e-12 3.98267e-16 4.14721e-06 0.00191794 0.00230147 5 3 1.35736e-06 4.2985e-12 2.45752e-16 6.48627e-06 0.00154631 0.00185858 6 4 2.16168e-06 6.84564e-12 6.93606e-16 8.23319e-06 0.00104642 0.00126201 7 5 2.67372e-06 8.46717e-12 5.63404e-16 9.23989e-06 0.000518864 0.000630743 8 6 2.71257e-06 8.5902e-12 1.04194e-15 9.438e-06 0.000449483 0.000535393 9 7 2.283e-06 7.22983e-12 9.80916e-16 8.85177e-06 0.000939346 0.00112269 10 8 1.57133e-06 4.9761e-12 4.25377e-16 7.61125e-06 0.00141752 0.00169359 11 9 8.70759e-07 2.75753e-12 5.34995e-16 6.01342e-06 0.00176489 0.00211218 12 10 4.65627e-07 1.47456e-12 2.45152e-16 4.77338e-06 0.00193639 0.00231969 13 11 5.19771e-07 1.64602e-12 4.54097e-16 4.63343e-06 0.00191298 0.00229362 14 12 1.01248e-06 3.20632e-12 1.04975e-15 5.5964e-06 0.00169796 0.00203792 15 13 1.74674e-06 5.53161e-12 5.84166e-16 7.0108e-06 0.00131631 0.0015888 16 14 2.42657e-06 7.68449e-12 1.18883e-16 8.19813e-06 0.000817211 0.000999064 17 15 2.77318e-06 8.78216e-12 1.4382e-16 8.70672e-06 0.000333106 0.000423937 18 16 2.63495e-06 8.3444e-12 3.95744e-16 8.42897e-06 0.000528082 0.000630566 19 17 2.04801e-06 6.48568e-12 8.09502e-16 7.36538e-06 0.00104725 0.00124796 20 18 1.22385e-06 3.8757e-12 7.51739e-16 5.60908e-06 0.001493 0.00178051 21 19 4.68298e-07 1.48301e-12 1.321e-16 3.38543e-06 0.00179313 0.00213963 22 20 6.35177e-08 2.01149e-13 8.39277e-17 1.46443e-06 0.00191217 0.002283 23 21 1.58941e-07 5.03336e-13 1.21993e-16 2.3127e-06 0.00183745 0.00219537 24 22 7.13844e-07 2.26061e-12 7.37889e-16 4.60193e-06 0.00157913 0.00188856 25 23 1.51391e-06 4.79426e-12 5.66077e-16 6.51598e-06 0.00117251 0.00140395 26 24 2.25506e-06 7.14137e-12 8.32866e-16 7.81042e-06 0.00069651 0.000835142 27 25 2.66159e-06 8.42876e-12 8.88553e-16 8.35799e-06 0.000448469 0.000548784 28 26 2.59217e-06 8.20894e-12 3.46007e-16 8.14303e-06 0.000810418 0.000966341 29 27 2.09279e-06 6.62749e-12 7.54434e-16 7.2235e-06 0.00129905 0.00155278 30 28 1.37623e-06 4.35826e-12 9.65892e-16 5.78203e-06 0.00170109 0.00203175 31 29 7.36929e-07 2.33372e-12 1.21595e-15 4.56729e-06 0.00194895 0.00232521 32 32 30 0 0 0 0 0.00200927 0.00239413 -
tests/integration/MolecularDynamics/post/water-system.ekin
r15678e r91c409 1 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 2 0 0 0 0 0 0 0 3 1 1578.89 0.00500004 9.06188e-13 0.66119414.3685 16.40394 2 12430.2 0.0393643 1.9935e-11 1.848811.2087 12.80365 3 2 6507 0.0839426 1.1623e-10 2.68058 6.05849 6.935556 4 35077.8 0.111085 6.10614e-11 3.04830.450909 0.5892467 5 34197.5 0.108297 2.96961e-11 2.95677 4.48443 5.095698 6 25566.8 0.0809654 5.21259e-11 2.484098.23102 9.368269 7 1 4001.2 0.0443391 1.38478e-10 1.7441110.7021 12.189610 8 4595.58 0.0145533 7.27373e-12 0.90277911.9922 13.665311 9 950.219 0.00300917 1.43578e-12 0.6693712.2121 13.921112 10 4381.29 0.0138747 1.17613e-11 1.4825311.4138 13.015713 11 1 3703.6 0.0433968 3.34285e-11 2.36269.57008 10.918214 12 25399.1 0.0804342 2.33371e-10 3.07366.59631 7.5318315 13 34352.3 0.108787 4.53296e-11 3.493392.42475 2.7813616 14 35593.2 0.112717 3.60412e-11 3.515592.83721 3.2226617 15 2 7188.8 0.0861018 1.36896e-11 3.064858.66953 9.8675618 16 12958.7 0.0410377 1.19465e-10 2.1385313.9648 15.902419 17 1781.96 0.00564314 3.33153e-12 0.85240817.2297 19.623120 18 1581.75 0.00500911 1.3196e-11 0.61732417.3252 19.73121 19 12456.1 0.0394463 8.97504e-11 1.9079114.2467 16.22122 20 2 6589.9 0.0842054 7.12127e-11 2.85094 9.12579 10.383323 21 35058.7 0.111024 2.67518e-11 3.324593.45039 3.9171424 22 33936.3 0.10747 1.4832e-10 3.32963 1.67646 1.9506125 23 25087.4 0.0794472 1.25843e-10 2.940345.73859 6.5700726 24 1 3471.1 0.0426605 7.45507e-11 2.262578.63146 9.8644927 25 4223.04 0.0133736 2.98024e-11 1.418910.4245 11.904728 26 884.701 0.00280169 2.83742e-12 0.65211511.2034 12.787929 27 4652.61 0.014734 6.45068e-12 0.90172 10.996 12.545730 28 1 4204.6 0.0449835 5.23856e-11 1.710939.75127 11.120231 29 25917.7 0.0820765 1.64928e-10 2.418627.35857 8.386043 1 0.121273 3.84048e-07 1.12315e-14 0.00819502 14.3685 16.4039 4 2 0.954755 3.02353e-06 2.4708e-13 0.0229145 11.2087 12.8036 5 3 2.03597 6.44755e-06 1.44058e-12 0.0332238 6.05849 6.93555 6 4 2.69429 8.53233e-06 7.56812e-13 0.0377814 0.450909 0.589246 7 5 2.62667 8.31819e-06 3.68062e-13 0.036647 4.48443 5.09569 8 6 1.96376 6.21887e-06 6.46063e-13 0.0307886 8.23102 9.36826 9 7 1.07542 3.40564e-06 1.71634e-12 0.0216169 10.7021 12.1896 10 8 0.352982 1.11783e-06 9.01526e-14 0.0111893 11.9922 13.6653 11 9 0.0729854 2.31131e-07 1.77954e-14 0.00829635 12.2121 13.9211 12 10 0.336523 1.06571e-06 1.45773e-13 0.0183748 11.4138 13.0157 13 11 1.05256 3.33327e-06 4.14322e-13 0.0292827 9.57008 10.9182 14 12 1.95088 6.17807e-06 2.89246e-12 0.0380951 6.59631 7.53183 15 13 2.63856 8.35584e-06 5.61828e-13 0.0432981 2.42475 2.78136 16 14 2.73388 8.6577e-06 4.46704e-13 0.0435732 2.83721 3.22266 17 15 2.08834 6.61339e-06 1.69673e-13 0.0379866 8.66953 9.86756 18 16 0.995342 3.15206e-06 1.48068e-12 0.0265055 13.9648 15.9024 19 17 0.136871 4.33444e-07 4.12919e-14 0.010565 17.2297 19.6231 20 18 0.121493 3.84745e-07 1.63555e-13 0.00765128 17.3252 19.731 21 19 0.956743 3.02983e-06 1.11239e-12 0.0236472 14.2467 16.221 22 20 2.04235 6.46773e-06 8.8263e-13 0.0353354 9.12579 10.3833 23 21 2.69282 8.52768e-06 3.31569e-13 0.0412058 3.45039 3.91714 24 22 2.60662 8.25467e-06 1.83831e-12 0.0412683 1.67646 1.95061 25 23 1.92694 6.10226e-06 1.55974e-12 0.0364433 5.73859 6.57007 26 24 1.0347 3.27671e-06 9.24002e-13 0.0280429 8.63146 9.86449 27 25 0.324368 1.02721e-06 3.6938e-13 0.0175862 10.4245 11.9047 28 26 0.067953 2.15195e-07 3.51678e-14 0.00808249 11.2034 12.7879 29 27 0.357362 1.1317e-06 7.99515e-14 0.0111762 10.996 12.5457 30 28 1.09104 3.45514e-06 6.49281e-13 0.0212058 9.75127 11.1202 31 29 1.99071 6.30421e-06 2.04416e-12 0.0299771 7.35857 8.38604 32 32 30 0 0 0 0 3.72276 4.23596 -
tests/integration/MolecularDynamics/post/water.ekin
r15678e r91c409 1 1 # Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force 2 2 0 0 0 0 0 0 0 3 1 58.4772 0.000185187 3.3674e-14 0.02448870.532165 0.6075514 2 460.379 0.00145794 7.38394e-13 0.06847410.415137 0.4742085 3 981.739 0.00310899 7.8601e-12 0.09928060.224388 0.2568726 4 1299.18 0.00411426 6.69922e-12 0.11290.0167003 0.02182397 5 1266.57 0.004011 1.10014e-12 0.109510.16609 0.1887298 6 946.919 0.00299872 1.9307e-12 0.09200350.304852 0.3469729 7 518.562 0.00164219 6.69666e-12 0.06459650.396375 0.45146810 8 170.207 0.000539013 1.47926e-13 0.03343620.444154 0.50612211 9 35.1933 0.000111451 1.34127e-12 0.02479150.4523 0.51559712 10 162.27 0.000513879 4.46311e-13 0.05490840.422732 0.48206513 11 507.542 0.00160729 7.78896e-13 0.08750380.354448 0.40437614 12 940.707 0.00297904 8.64447e-12 0.1138370.244308 0.27895715 13 1272.31 0.00402916 1.42651e-12 0.1293850.0898054 0.10301316 14 1318.27 0.00417471 9.42611e-13 0.1302070.105082 0.11935817 15 1006.99 0.00318896 3.23733e-12 0.1135130.321094 0.36546518 16 479.95 0.00151991 4.40349e-12 0.07920480.517215 0.58897619 17 65.9985 0.000209005 8.65235e-13 0.03157070.638138 0.72678120 18 58.5834 0.000185523 5.16138e-13 0.02286380.641673 0.73077921 19 461.338 0.00146097 1.39973e-11 0.07066350.527655 0.60077922 20 984.812 0.00311872 6.45097e-12 0.1055910.337992 0.38456523 21 1298.47 0.00411202 2.55576e-12 0.1231330.127792 0.14507924 22 1256.9 0.00398037 1.49027e-11 0.123320.0620911 0.07224525 23 929.163 0.00294249 4.59533e-12 0.1089010.21254 0.24333626 24 498.929 0.00158002 1.65184e-12 0.08379890.319684 0.36535127 25 156.409 0.000495318 2.48902e-12 0.05255170.386093 0.44091528 26 32.7667 0.000103766 1.15889e-12 0.02415240.414942 0.47362429 27 172.319 0.000545702 4.35334e-13 0.0333970.407261 0.46465430 28 526.098 0.00166605 4.60045e-13 0.0633680.361158 0.4118631 29 959.914 0.00303987 6.08612e-12 0.0895786 0.27254 0.3105943 1 0.00449158 1.4224e-08 4.17364e-16 0.000303519 0.532165 0.607551 4 2 0.0353613 1.11983e-07 9.15186e-15 0.000848687 0.415137 0.474208 5 3 0.0754064 2.38798e-07 9.74202e-14 0.00123051 0.224388 0.256872 6 4 0.0997887 3.16012e-07 8.3032e-14 0.00139931 0.0167003 0.0218239 7 5 0.0972842 3.08081e-07 1.36355e-14 0.0013573 0.16609 0.188729 8 6 0.0727319 2.30328e-07 2.39297e-14 0.00114032 0.304852 0.346972 9 7 0.0398302 1.26135e-07 8.30003e-14 0.000800627 0.396375 0.451468 10 8 0.0130734 4.1401e-08 1.83344e-15 0.000414418 0.444154 0.506122 11 9 0.00270316 8.56042e-09 1.6624e-14 0.000307272 0.4523 0.515597 12 10 0.0124638 3.94706e-08 5.5317e-15 0.000680549 0.422732 0.482065 13 11 0.0389838 1.23454e-07 9.65385e-15 0.00108455 0.354448 0.404376 14 12 0.0722548 2.28817e-07 1.07142e-13 0.00141093 0.244308 0.278957 15 13 0.0977246 3.09476e-07 1.76806e-14 0.00160363 0.0898054 0.103013 16 14 0.101255 3.20656e-07 1.1683e-14 0.00161382 0.105082 0.119358 17 15 0.077346 2.44941e-07 4.01243e-14 0.00140691 0.321094 0.365465 18 16 0.0368645 1.16743e-07 5.45781e-14 0.000981687 0.517215 0.588976 19 17 0.00506928 1.60535e-08 1.0724e-14 0.000391296 0.638138 0.726781 20 18 0.00449973 1.42498e-08 6.39715e-15 0.000283381 0.641673 0.730779 21 19 0.0354349 1.12216e-07 1.73486e-13 0.000875822 0.527655 0.600779 22 20 0.0756425 2.39546e-07 7.99551e-14 0.00130872 0.337992 0.384565 23 21 0.0997342 3.1584e-07 3.16768e-14 0.00152614 0.127792 0.145079 24 22 0.0965413 3.05728e-07 1.84708e-13 0.00152846 0.0620911 0.072245 25 23 0.0713681 2.2601e-07 5.69558e-14 0.00134975 0.21254 0.243336 26 24 0.0383223 1.2136e-07 2.04734e-14 0.00103863 0.319684 0.365351 27 25 0.0120136 3.80449e-08 3.08496e-14 0.00065134 0.386093 0.440915 28 26 0.00251678 7.97017e-09 1.43636e-14 0.000299352 0.414942 0.473624 29 27 0.0132356 4.19148e-08 5.39565e-15 0.000413932 0.407261 0.464654 30 28 0.0404091 1.27968e-07 5.70192e-15 0.0007854 0.361158 0.41186 31 29 0.07373 2.33489e-07 7.5433e-14 0.00111026 0.27254 0.310594 32 32 30 0 0 0 0 0.13788 0.156887 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-ethane.at
r15678e r91c409 20 20 # perform test with PoolWorkers using molecuilder_poolworker 21 21 AT_SETUP([Molecular Dynamics - ethane]) 22 AT_TESTED([bc head diff]) 22 23 AT_KEYWORDS([molecular-dynamics ethane]) 23 24 … … 28 29 29 30 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &31 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 32 server_pid=$! 32 33 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 65 66 --DoLongrange 0], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 66 67 67 # s end removeall to server such that all workers shutdown68 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])68 # shut worker down 69 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 69 70 70 71 # check that worker is truely down … … 76 77 77 78 # check that server is truely down 78 AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])79 AT_CHECK([sleep 3], 0, [ignore], [ignore], [kill $server_pid]) 79 80 AT_CHECK([kill $server_pid], 1, [ignore], [ignore]) 80 81 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-methane.at
r15678e r91c409 20 20 # perform test with PoolWorkers using molecuilder_poolworker 21 21 AT_SETUP([Molecular Dynamics - methane]) 22 AT_TESTED([bc head diff]) 22 23 AT_KEYWORDS([molecular-dynamics methane]) 23 24 … … 28 29 29 30 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &31 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 32 server_pid=$! 32 33 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 65 66 --DoLongrange 0], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 66 67 67 # s end removeall to server such that all workers shutdown68 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])68 # shut worker down 69 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 69 70 70 71 # check that worker is truely down … … 76 77 77 78 # check that server is truely down 78 AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])79 AT_CHECK([sleep 3], 0, [ignore], [ignore], [kill $server_pid]) 79 80 AT_CHECK([kill $server_pid], 1, [ignore], [ignore]) 80 81 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at
r15678e r91c409 20 20 # perform test with PoolWorkers using molecuilder_poolworker 21 21 AT_SETUP([Molecular Dynamics - water-filled box]) 22 AT_TESTED([bc head diff]) 22 23 AT_KEYWORDS([molecular-dynamics water]) 23 24 … … 28 29 29 30 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &31 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 32 server_pid=$! 32 33 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 70 71 --DoLongrange 0], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 71 72 72 # s end removeall to server such that all workers shutdown73 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])73 # shut worker down 74 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 74 75 75 76 # check that worker is truely down … … 81 82 82 83 # check that server is truely down 83 AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])84 AT_CHECK([sleep 3], 0, [ignore], [ignore], [kill $server_pid]) 84 85 AT_CHECK([kill $server_pid], 1, [ignore], [ignore]) 85 86 -
tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water.at
r15678e r91c409 20 20 # perform test with PoolWorkers using molecuilder_poolworker 21 21 AT_SETUP([Molecular Dynamics - water]) 22 AT_TESTED([bc head diff]) 22 23 AT_KEYWORDS([molecular-dynamics water]) 23 24 … … 28 29 29 30 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &31 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 32 server_pid=$! 32 33 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 65 66 --DoLongrange 0], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 66 67 67 # s end removeall to server such that all workers shutdown68 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])68 # shut worker down 69 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 69 70 70 71 # check that worker is truely down … … 76 77 77 78 # check that server is truely down 78 AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])79 AT_CHECK([sleep 3], 0, [ignore], [ignore], [kill $server_pid]) 79 80 AT_CHECK([kill $server_pid], 1, [ignore], [ignore]) 80 81 -
tests/integration/PotentialFitting/testsuite-integration-potentialfitting-water.at
r15678e r91c409 28 28 29 29 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &30 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 31 server_pid=$! 32 32 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 71 71 --save-homologies water.homologies], 0, [stdout], [ignore], [kill $server_pid $worker_pid]) 72 72 73 # s end removeall to server such that all workers shutdown74 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])73 # shut worker down 74 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 75 75 76 76 # check that worker is truely down -
tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at
r15678e r91c409 28 28 29 29 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &30 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 31 server_pid=$! 32 32 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 75 75 AT_CHECK([echo "$components" | awk -v threshold="$threshold" -F"\t" '{ for (i=0;i<3;++i) { if (($i > threshold) || ($i < -threshold)) exit 5} }'], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 76 76 77 # s end removeall to server such that all workers shutdown78 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])77 # shut worker down 78 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 79 79 80 80 # check that worker is truely down -
tests/integration/StructureOptimization/testsuite-integration-structureoptimization-methane.at
r15678e r91c409 28 28 29 29 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &30 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 31 server_pid=$! 32 32 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 75 75 AT_CHECK([echo "$components" | awk -v threshold="$threshold" -F"\t" '{ for (i=0;i<3;++i) { if ((($i+0.) > (threshold+0.)) || (($i+0.) < (-threshold+0.))) exit 5} }'], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 76 76 77 # s end removeall to server such that all workers shutdown78 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])77 # shut worker down 78 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 79 79 80 80 # check that worker is truely down -
tests/integration/StructureOptimization/testsuite-integration-structureoptimization-water.at
r15678e r91c409 28 28 29 29 # start service in background 30 ${AUTOTEST_PATH}/molecuilder_server --worker port $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &30 ${AUTOTEST_PATH}/molecuilder_server --workeraddress 127.0.0.1:${WORKERLISTENPORT} --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 & 31 31 server_pid=$! 32 32 AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid]) … … 75 75 AT_CHECK([echo "$components" | awk -v threshold="$threshold" -F"\t" '{ for (i=0;i<3;++i) { if ((($i+0.) > (threshold+0.)) || (($i+0.) < (-threshold+0.))) exit 5} }'], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) 76 76 77 # s end removeall to server such that all workers shutdown78 AT_CHECK([ ${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])77 # shut worker down 78 AT_CHECK([kill $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid]) 79 79 80 80 # check that worker is truely down
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