From 6b45fb49049053b3da361d0d129bf55fe7d996ee Mon Sep 17 00:00:00 2001 From: Armin Penz Date: Mon, 30 Mar 2026 13:48:59 +0200 Subject: [PATCH 1/4] bugifx: added missing conversion in applyShake for adding velocity to the atom --- src/constraints/bondConstraint.cpp | 5 ++++- tests/src/constraints/testBondConstraint.cpp | 6 ++++-- tests/src/constraints/testConstraints.cpp | 13 +++++++------ 3 files changed, 15 insertions(+), 9 deletions(-) diff --git a/src/constraints/bondConstraint.cpp b/src/constraints/bondConstraint.cpp index 1d0228a75..5b5d02411 100644 --- a/src/constraints/bondConstraint.cpp +++ b/src/constraints/bondConstraint.cpp @@ -25,6 +25,7 @@ #include #include +#include "constants/conversionFactors.hpp" #include "distanceKernels.hpp" #include "molecule.hpp" #include "simulationBox.hpp" @@ -36,6 +37,7 @@ using namespace simulationBox; using namespace linearAlgebra; using namespace kernel; using namespace settings; +using namespace constants; /** * @brief Constructor @@ -126,7 +128,8 @@ bool BondConstraint::applyShake( _molecules[0]->addAtomPosition(_atomIndices[0], +invMass1 * dPosition); _molecules[1]->addAtomPosition(_atomIndices[1], -invMass2 * dPosition); - const auto dVelocity = dPosition / TimingsSettings::getTimeStep(); + const auto timeStep = TimingsSettings::getTimeStep(); + const auto dVelocity = dPosition / (timeStep * _FS_TO_S_); _molecules[0]->addAtomVelocity(_atomIndices[0], +invMass1 * dVelocity); _molecules[1]->addAtomVelocity(_atomIndices[1], -invMass2 * dVelocity); diff --git a/tests/src/constraints/testBondConstraint.cpp b/tests/src/constraints/testBondConstraint.cpp index 33a9229ca..b3e87a110 100644 --- a/tests/src/constraints/testBondConstraint.cpp +++ b/tests/src/constraints/testBondConstraint.cpp @@ -24,6 +24,7 @@ #include // for string +#include "constants/conversionFactors.hpp" #include "gtest/gtest.h" // for AssertionResult, Message, TestPartResult #include "timingsSettings.hpp" @@ -81,13 +82,14 @@ TEST_F(TestBondConstraint, applyShake) linearAlgebra::Vec3D(1.0, 2.0, 3.0) - 0.5 * dPos ); + const auto expectedDeltaVel = dPos / (timestep * constants::_FS_TO_S_); EXPECT_EQ( _box->getMolecules()[0].getAtomVelocity(0), - linearAlgebra::Vec3D(0.0, 0.0, 0.0) + dPos / timestep + linearAlgebra::Vec3D(0.0, 0.0, 0.0) + expectedDeltaVel ); EXPECT_EQ( _box->getMolecules()[0].getAtomVelocity(1), - linearAlgebra::Vec3D(1.0, 1.0, 1.0) - 0.5 * dPos / timestep + linearAlgebra::Vec3D(1.0, 1.0, 1.0) - 0.5 * expectedDeltaVel ); EXPECT_TRUE(_bondConstraint->applyShake(*_box, 1000.0)); diff --git a/tests/src/constraints/testConstraints.cpp b/tests/src/constraints/testConstraints.cpp index f8d418586..b362091b9 100644 --- a/tests/src/constraints/testConstraints.cpp +++ b/tests/src/constraints/testConstraints.cpp @@ -77,20 +77,21 @@ TEST_F(TestConstraints, applyShake_converged) testing::DoubleNear(2.53669, 1e-5) ) ); + const auto velocityScale = 1.0 / constants::_FS_TO_S_; EXPECT_THAT( _box->getMolecules()[0].getAtomVelocity(0), testing::ElementsAre( - testing::DoubleNear(0.0, 1e-5), - testing::DoubleNear(0.115827, 1e-5), - testing::DoubleNear(0.231654, 1e-5) + testing::DoubleNear(0.0, 1e10), + testing::DoubleNear(0.115827 * velocityScale, 1e10), + testing::DoubleNear(0.231654 * velocityScale, 1e10) ) ); EXPECT_THAT( _box->getMolecules()[0].getAtomVelocity(1), testing::ElementsAre( - testing::DoubleNear(1.0, 1e-5), - testing::DoubleNear(0.884173, 1e-5), - testing::DoubleNear(0.768346, 1e-5) + testing::DoubleNear(1.0, 1e10), + testing::DoubleNear(1.0 - 0.115827 * velocityScale, 1e10), + testing::DoubleNear(1.0 - 0.231654 * velocityScale, 1e10) ) ); } From b13e4ab776ec76ee15aa82dbb6246590c38f7f07 Mon Sep 17 00:00:00 2001 From: Armin Penz Date: Mon, 30 Mar 2026 13:50:13 +0200 Subject: [PATCH 2/4] update: changelog --- CHANGELOG.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 667199962..ddcb8e5d0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,10 @@ All notable changes to this project will be documented in this file. ## Next Release +### Bug Fixes + +- Added unit conversion from fs to s in applyShake routine + ### Build - Added mstd-0.0.2 as git submodule to external directory for future generalizations From dc170dab63ab43cd2e46a68a6279c83b525efcd0 Mon Sep 17 00:00:00 2001 From: Armin Penz Date: Tue, 31 Mar 2026 10:49:02 +0200 Subject: [PATCH 3/4] cleanup: clean rattle test target values and rattle routine conversion factor --- src/constraints/bondConstraint.cpp | 4 ++-- tests/src/constraints/testConstraints.cpp | 10 +++++----- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/constraints/bondConstraint.cpp b/src/constraints/bondConstraint.cpp index 5b5d02411..b1c19cfea 100644 --- a/src/constraints/bondConstraint.cpp +++ b/src/constraints/bondConstraint.cpp @@ -128,8 +128,8 @@ bool BondConstraint::applyShake( _molecules[0]->addAtomPosition(_atomIndices[0], +invMass1 * dPosition); _molecules[1]->addAtomPosition(_atomIndices[1], -invMass2 * dPosition); - const auto timeStep = TimingsSettings::getTimeStep(); - const auto dVelocity = dPosition / (timeStep * _FS_TO_S_); + const auto timeStep = TimingsSettings::getTimeStep() * _FS_TO_S_; + const auto dVelocity = dPosition / timeStep; _molecules[0]->addAtomVelocity(_atomIndices[0], +invMass1 * dVelocity); _molecules[1]->addAtomVelocity(_atomIndices[1], -invMass2 * dVelocity); diff --git a/tests/src/constraints/testConstraints.cpp b/tests/src/constraints/testConstraints.cpp index b362091b9..f51325fb2 100644 --- a/tests/src/constraints/testConstraints.cpp +++ b/tests/src/constraints/testConstraints.cpp @@ -77,21 +77,21 @@ TEST_F(TestConstraints, applyShake_converged) testing::DoubleNear(2.53669, 1e-5) ) ); - const auto velocityScale = 1.0 / constants::_FS_TO_S_; + EXPECT_THAT( _box->getMolecules()[0].getAtomVelocity(0), testing::ElementsAre( testing::DoubleNear(0.0, 1e10), - testing::DoubleNear(0.115827 * velocityScale, 1e10), - testing::DoubleNear(0.231654 * velocityScale, 1e10) + testing::DoubleNear(1.15827e14, 1e10), + testing::DoubleNear(2.31654e14, 1e10) ) ); EXPECT_THAT( _box->getMolecules()[0].getAtomVelocity(1), testing::ElementsAre( testing::DoubleNear(1.0, 1e10), - testing::DoubleNear(1.0 - 0.115827 * velocityScale, 1e10), - testing::DoubleNear(1.0 - 0.231654 * velocityScale, 1e10) + testing::DoubleNear(1.0 - 1.15827e14, 1e10), + testing::DoubleNear(1.0 - 2.31654e14, 1e10) ) ); } From 1c38b9d939caf7c774d37e8eb20eb31cffef34e9 Mon Sep 17 00:00:00 2001 From: Armin Penz Date: Tue, 31 Mar 2026 10:57:25 +0200 Subject: [PATCH 4/4] ci: update chig reference data with fixed rattle routine --- integration_tests/chig/ref_data/chig-01.en | 20 +- integration_tests/chig/ref_data/chig-01.force | 118126 ++++++------- integration_tests/chig/ref_data/chig-01.info | 14 +- .../chig/ref_data/chig-01.instant_en | 20 +- integration_tests/chig/ref_data/chig-01.log | 6 +- integration_tests/chig/ref_data/chig-01.mom | 18 +- integration_tests/chig/ref_data/chig-01.rst | 14764 +- .../chig/ref_data/chig-01.timings | 80 +- integration_tests/chig/ref_data/chig-01.vel | 128830 +++++++-------- integration_tests/chig/ref_data/chig-01.vir | 16 +- integration_tests/chig/ref_data/chig-01.xyz | 112786 ++++++------- 11 files changed, 187340 insertions(+), 187340 deletions(-) diff --git a/integration_tests/chig/ref_data/chig-01.en b/integration_tests/chig/ref_data/chig-01.en index 1db6dd900..36479a845 100644 --- a/integration_tests/chig/ref_data/chig-01.en +++ b/integration_tests/chig/ref_data/chig-01.en @@ -1,10 +1,10 @@ - 1 0.130989218648 -1181.955088825759 -25772.787862358044 1.931443311856 80.479384885579 -31189.003028476345 5087.246147138782 14.416066005919 36.479162410497 264.921001700486 11.221345550761 2.30531e-13 2.67729 - 2 1.174785792409 -1246.317306280406 -25811.280924071089 17.322281826126 80.459203695831 -31241.134327415642 5086.293249046216 14.231601857504 36.144110072628 264.816890363784 11.045270178296 4.84021e-13 2.29174 - 3 3.243347467155 -1280.722601979160 -25806.124936936405 47.823338730452 80.418916144437 -31261.565479680830 5082.945613500528 13.871500525130 35.489492519720 264.610863135073 10.699734333520 4.25881e-13 2.25215 - 4 6.301597259377 -1386.363520933538 -25841.919880705642 92.917401952745 80.358911860168 -31336.036138546096 5078.796158273530 13.351617952730 34.545976960637 264.307372555969 10.197730144844 6.78790e-13 2.23460 - 5 10.300132832484 -1476.729113553434 -25845.218304235426 151.876031293249 80.279685559032 -31389.108553273785 5072.491099602138 12.693431174377 33.358541058938 263.912942240046 9.558203669609 1.02745e-12 2.26103 - 6 15.173883154992 -1594.729697984666 -25857.909833551083 223.739750774828 80.182102619153 -31463.180805404030 5065.383362803042 11.925742957344 31.982170343160 263.435102347761 8.804842626812 1.13803e-12 2.31471 - 7 20.844610120192 -1715.594269226566 -25856.051808146556 307.354935164104 80.065868659340 -31532.189700918159 5056.366996294779 11.083102389771 30.480156067147 262.885359843806 7.967343011996 1.27400e-12 2.23818 - 8 27.221577551946 -1855.142746443034 -25857.658505726249 401.383674499060 79.932825566339 -31613.877153657799 5046.353962266444 10.198005242311 28.930681203383 262.274203565833 7.078121154522 1.43491e-12 2.16973 - 9 34.204736524588 -2006.324779066422 -25856.829157277742 504.350741808133 79.783347415407 -31700.700919648185 5035.023453383953 9.308237867389 27.403719572669 261.613936091979 6.171673646323 1.75108e-12 2.19629 - 10 41.686302139542 -2179.379421933867 -25863.018079157147 614.666842769052 79.618385135441 -31800.836465925768 5022.527393176088 8.453243713815 25.972557082977 260.915623975210 5.282726051478 2.12132e-12 2.19901 + 1 0.130989218648 -1181.955088825759 -25772.787862358044 1.931443311856 80.479384885579 -31189.003028476345 5087.246147138782 14.416066005919 36.479162410497 264.921001700486 11.221345550761 2.30531e-13 1.54296 + 2 1.175752770464 -1246.316447286314 -25811.266665925908 17.336539971307 80.459203695831 -31241.134327415642 5086.293249046216 14.231601857504 36.144110072628 264.816890363784 11.045270178296 4.84369e-13 1.47555 + 3 3.250787086077 -1280.728311848704 -25806.024584086401 47.933036325092 80.418916247530 -31261.574988812572 5082.945780001738 13.871500940340 35.489489776636 264.610863348845 10.699734333520 5.25132e-13 1.63837 + 4 6.319074896753 -1386.417907173727 -25841.714549548371 93.175110687587 80.358912025358 -31336.088792865219 5078.796448006657 13.351620023488 34.545961106608 264.307373256086 10.197730236422 5.11229e-13 1.68459 + 5 10.341054605255 -1476.854482541314 -25844.737282050188 152.479425107962 80.279686021645 -31389.231330290790 5072.491534046303 12.693434654122 33.358506270023 263.912944088804 9.558204073384 5.42172e-13 1.49888 + 6 15.248447308429 -1594.982397354952 -25857.051411829430 224.839203362967 80.182103294529 -31463.422100931468 5065.383682311254 11.925749777959 31.982104163242 263.435105862405 8.804843624211 3.99322e-13 1.46493 + 7 20.973595788531 -1716.034897474164 -25854.572641790623 309.256836015250 80.065869511010 -31532.612264382591 5056.367135038043 11.083119862482 30.480002498671 262.885377685274 7.967151492248 3.64289e-13 1.48203 + 8 27.420191780026 -1855.893526837718 -25855.427963249029 404.312252334875 79.932821700976 -31614.573684429921 5046.353174470742 10.198040523986 28.930331995329 262.274251515989 7.077670339968 5.67699e-13 1.46958 + 9 34.494964849463 -2007.263609510469 -25853.468187473987 508.630174594846 79.783340139387 -31701.619810925851 5035.024876501343 9.308291533040 27.403242716438 261.614030652403 6.171007453798 9.10420e-13 1.50966 + 10 42.085142779513 -2180.741567475790 -25858.459845530066 620.547770180617 79.618374639490 -31802.160019700808 5022.529348894146 8.453322506164 25.972022652279 260.915813355973 5.281896581564 9.74940e-13 1.50514 diff --git a/integration_tests/chig/ref_data/chig-01.force b/integration_tests/chig/ref_data/chig-01.force index 7a546abc5..acc410c48 100644 --- a/integration_tests/chig/ref_data/chig-01.force +++ b/integration_tests/chig/ref_data/chig-01.force @@ -14767,59074 +14767,59074 @@ O 22.10081091 -15.97709261 -0.85486565 H -12.65635928 4.57629636 12.96504707 H -9.60659071 10.26663623 -8.91360495 7382 43.0689 42.2883 40.3343 90 90 90 -# Total force = 1.58841e-09 kcal/mol/Angstrom -N -0.28952217 -3.71041112 0.65430604 -H -2.03368872 -5.80826926 -6.40534008 -H -0.63919882 2.39941286 -1.83820881 -H -0.16707087 8.11322766 -10.45466023 -C -9.41116257 13.55331914 22.25136794 -H 8.35137596 -6.11499115 -5.21443804 -H 3.33152451 1.23608885 1.18798419 -C 7.78665818 20.52056076 0.56165286 -O 11.27636677 -9.28750381 10.10286544 -N -21.06946486 -20.06393048 -8.96506332 -H 1.41240680 6.72633862 3.73512731 -C -8.65957864 -7.42790889 -5.72843245 -H 11.20677216 1.17470720 0.20546127 -C 15.00766660 5.08742972 27.59160698 -H 0.30994377 -0.36583474 0.08792774 -H -3.01693610 -2.97123852 -3.46572684 +# Total force = 6.72290e-10 kcal/mol/Angstrom +N -0.28952509 -3.71041509 0.65430585 +H -2.03369180 -5.80827124 -6.40533554 +H -0.63919950 2.39940864 -1.83820537 +H -0.16707404 8.11322454 -10.45465970 +C -9.41116195 13.55331887 22.25136781 +H 8.35137582 -6.11499061 -5.21443689 +H 3.33152353 1.23608888 1.18798413 +C 7.78665412 20.52055969 0.56165288 +O 11.27636971 -9.28750325 10.10286436 +N -21.06946195 -20.06392973 -8.96506010 +H 1.41240524 6.72633615 3.73512410 +C -8.65957863 -7.42790889 -5.72843245 +H 11.20677190 1.17470722 0.20546099 +C 15.00766676 5.08742964 27.59160704 +H 0.30994342 -0.36583444 0.08792759 +H -3.01693654 -2.97123878 -3.46572714 C 4.26877855 18.17022549 -17.25193699 -C -19.75966741 -22.28092956 -4.94841256 -H 5.46368196 -4.35226024 4.03346639 -C 3.93463688 -0.53437299 21.21537344 -H -1.55455368 2.46258901 -4.76749464 -C 14.15806526 -13.68705180 -16.63938527 -O 4.70766079 15.86767850 8.83951431 -H -5.08517243 -13.01085070 -8.10250151 -C 18.43395357 11.14114772 -23.53686591 -H -1.60825135 9.76154572 14.69903827 -C -39.70919776 -1.64096168 4.71986892 -H 14.40599679 -1.22207356 7.92850985 -C -10.54440243 -6.39598493 1.15463134 -O 5.94950146 17.35190471 -0.63918931 -N -20.46874706 5.97145898 -17.51545053 -H 12.70425941 -4.26055798 4.60345801 -C 9.01909112 -13.31991831 28.27054934 -H -3.72111474 3.13165135 -4.75011551 -C 1.70780192 10.49595415 -5.38989157 -H 4.46117881 -1.48316830 0.83233731 -H -0.83225882 0.60026329 2.76260738 -C -0.89887528 -7.56385168 -4.41211698 -O 19.60485017 12.21083203 -7.32441868 -O -16.72507892 14.82694971 5.26170593 -C 7.40299090 -15.43807077 -7.56380831 -O -7.11640550 -15.20361794 11.93805117 -N -11.14262607 12.57208507 18.80328537 -C 13.11028846 -14.81630225 1.41028182 -H -0.44153988 -3.60727413 0.15441246 -H -0.20647121 0.50294258 -4.88920230 -C -6.51185162 1.45170847 0.59294607 -H 2.90827175 0.72582987 -2.01248102 -H 1.05081464 -0.74087819 -1.96502414 -C -9.24579141 8.36332539 0.14304763 -H 0.62797838 2.91620807 -4.44223666 -H 2.57502429 4.22705945 0.68557423 -C 21.48281183 11.63847918 -16.27137833 -H -0.46209432 8.47573502 -4.04080735 -C -1.00396945 -2.66916833 5.38290433 -O 8.73606308 3.29937776 1.53574270 -N -0.01129665 6.85533656 -7.80579041 -H 7.01019908 -5.23810072 4.05099304 -C -34.50641854 -7.97824507 -12.15167710 -H 9.17452127 3.06693103 7.28947869 -C -4.38712864 2.63727909 3.41206760 -H 1.85252680 0.00986741 -0.86458219 -H 5.03928752 1.93068730 3.44106546 -C -7.27195077 4.30531815 1.09556212 -H -1.77018275 1.41063351 -0.72737838 -H 1.39346114 0.77867739 -5.61447526 -C -12.04290573 -28.14349560 5.53539750 -O 0.66357991 -4.05250159 -6.38600879 -O 3.54033399 15.97632599 13.40528380 -C 3.46183850 20.93804352 -23.21608561 -O 4.13041654 -10.16061520 -0.82017279 -N 11.05232908 14.13520141 35.39585404 -H -14.87147235 -10.58947811 -4.71347001 -C 0.70786368 -3.14583423 -11.32603815 -H 9.36182781 -7.85662508 8.98008021 -C 7.12313506 0.00166294 -27.74140319 -H -4.52841215 -2.23704992 0.98323018 -C -1.43045922 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b/integration_tests/chig/ref_data/chig-01.info index 7a694e64a..0debf3fd7 100644 --- a/integration_tests/chig/ref_data/chig-01.info +++ b/integration_tests/chig/ref_data/chig-01.info @@ -1,12 +1,12 @@ ----------------------------------------------------------------------------------------- | PQ info file | ----------------------------------------------------------------------------------------- -| SIMULATION-TIME 0.00500 ps TEMPERATURE 41.68630 K | -| PRESSURE -2179.37942 bar E(TOT) -25863.01808 kcal/mol | -| E(KIN) 614.66684 kcal/mol E(INTRA) 79.61839 kcal/mol | -| E(COUL) -31800.83647 kcal/mol E(NON-COUL) 5022.52739 kcal/mol | -| E(BOND) 8.45324 kcal/mol E(ANGLE) 25.97256 kcal/mol | -| E(DIHEDRAL) 260.91562 kcal/mol E(IMPROPER) 5.28273 kcal/mol | -| MOMENTUM 2.1e-12 amuA/fs LOOPTIME 2.19901 s | +| SIMULATION-TIME 0.00500 ps TEMPERATURE 42.08514 K | +| PRESSURE -2180.74157 bar E(TOT) -25858.45985 kcal/mol | +| E(KIN) 620.54777 kcal/mol E(INTRA) 79.61837 kcal/mol | +| E(COUL) -31802.16002 kcal/mol E(NON-COUL) 5022.52935 kcal/mol | +| E(BOND) 8.45332 kcal/mol E(ANGLE) 25.97202 kcal/mol | +| E(DIHEDRAL) 260.91581 kcal/mol E(IMPROPER) 5.28190 kcal/mol | +| MOMENTUM 9.7e-13 amuA/fs LOOPTIME 1.50514 s | ----------------------------------------------------------------------------------------- diff --git a/integration_tests/chig/ref_data/chig-01.instant_en b/integration_tests/chig/ref_data/chig-01.instant_en index 1db6dd900..36479a845 100644 --- a/integration_tests/chig/ref_data/chig-01.instant_en +++ b/integration_tests/chig/ref_data/chig-01.instant_en @@ -1,10 +1,10 @@ - 1 0.130989218648 -1181.955088825759 -25772.787862358044 1.931443311856 80.479384885579 -31189.003028476345 5087.246147138782 14.416066005919 36.479162410497 264.921001700486 11.221345550761 2.30531e-13 2.67729 - 2 1.174785792409 -1246.317306280406 -25811.280924071089 17.322281826126 80.459203695831 -31241.134327415642 5086.293249046216 14.231601857504 36.144110072628 264.816890363784 11.045270178296 4.84021e-13 2.29174 - 3 3.243347467155 -1280.722601979160 -25806.124936936405 47.823338730452 80.418916144437 -31261.565479680830 5082.945613500528 13.871500525130 35.489492519720 264.610863135073 10.699734333520 4.25881e-13 2.25215 - 4 6.301597259377 -1386.363520933538 -25841.919880705642 92.917401952745 80.358911860168 -31336.036138546096 5078.796158273530 13.351617952730 34.545976960637 264.307372555969 10.197730144844 6.78790e-13 2.23460 - 5 10.300132832484 -1476.729113553434 -25845.218304235426 151.876031293249 80.279685559032 -31389.108553273785 5072.491099602138 12.693431174377 33.358541058938 263.912942240046 9.558203669609 1.02745e-12 2.26103 - 6 15.173883154992 -1594.729697984666 -25857.909833551083 223.739750774828 80.182102619153 -31463.180805404030 5065.383362803042 11.925742957344 31.982170343160 263.435102347761 8.804842626812 1.13803e-12 2.31471 - 7 20.844610120192 -1715.594269226566 -25856.051808146556 307.354935164104 80.065868659340 -31532.189700918159 5056.366996294779 11.083102389771 30.480156067147 262.885359843806 7.967343011996 1.27400e-12 2.23818 - 8 27.221577551946 -1855.142746443034 -25857.658505726249 401.383674499060 79.932825566339 -31613.877153657799 5046.353962266444 10.198005242311 28.930681203383 262.274203565833 7.078121154522 1.43491e-12 2.16973 - 9 34.204736524588 -2006.324779066422 -25856.829157277742 504.350741808133 79.783347415407 -31700.700919648185 5035.023453383953 9.308237867389 27.403719572669 261.613936091979 6.171673646323 1.75108e-12 2.19629 - 10 41.686302139542 -2179.379421933867 -25863.018079157147 614.666842769052 79.618385135441 -31800.836465925768 5022.527393176088 8.453243713815 25.972557082977 260.915623975210 5.282726051478 2.12132e-12 2.19901 + 1 0.130989218648 -1181.955088825759 -25772.787862358044 1.931443311856 80.479384885579 -31189.003028476345 5087.246147138782 14.416066005919 36.479162410497 264.921001700486 11.221345550761 2.30531e-13 1.54296 + 2 1.175752770464 -1246.316447286314 -25811.266665925908 17.336539971307 80.459203695831 -31241.134327415642 5086.293249046216 14.231601857504 36.144110072628 264.816890363784 11.045270178296 4.84369e-13 1.47555 + 3 3.250787086077 -1280.728311848704 -25806.024584086401 47.933036325092 80.418916247530 -31261.574988812572 5082.945780001738 13.871500940340 35.489489776636 264.610863348845 10.699734333520 5.25132e-13 1.63837 + 4 6.319074896753 -1386.417907173727 -25841.714549548371 93.175110687587 80.358912025358 -31336.088792865219 5078.796448006657 13.351620023488 34.545961106608 264.307373256086 10.197730236422 5.11229e-13 1.68459 + 5 10.341054605255 -1476.854482541314 -25844.737282050188 152.479425107962 80.279686021645 -31389.231330290790 5072.491534046303 12.693434654122 33.358506270023 263.912944088804 9.558204073384 5.42172e-13 1.49888 + 6 15.248447308429 -1594.982397354952 -25857.051411829430 224.839203362967 80.182103294529 -31463.422100931468 5065.383682311254 11.925749777959 31.982104163242 263.435105862405 8.804843624211 3.99322e-13 1.46493 + 7 20.973595788531 -1716.034897474164 -25854.572641790623 309.256836015250 80.065869511010 -31532.612264382591 5056.367135038043 11.083119862482 30.480002498671 262.885377685274 7.967151492248 3.64289e-13 1.48203 + 8 27.420191780026 -1855.893526837718 -25855.427963249029 404.312252334875 79.932821700976 -31614.573684429921 5046.353174470742 10.198040523986 28.930331995329 262.274251515989 7.077670339968 5.67699e-13 1.46958 + 9 34.494964849463 -2007.263609510469 -25853.468187473987 508.630174594846 79.783340139387 -31701.619810925851 5035.024876501343 9.308291533040 27.403242716438 261.614030652403 6.171007453798 9.10420e-13 1.50966 + 10 42.085142779513 -2180.741567475790 -25858.459845530066 620.547770180617 79.618374639490 -31802.160019700808 5022.529348894146 8.453322506164 25.972022652279 260.915813355973 5.281896581564 9.74940e-13 1.50514 diff --git a/integration_tests/chig/ref_data/chig-01.log b/integration_tests/chig/ref_data/chig-01.log index c01a5ad91..0155a53c6 100644 --- a/integration_tests/chig/ref_data/chig-01.log +++ b/integration_tests/chig/ref_data/chig-01.log @@ -22,8 +22,8 @@ Stefan Seiwald Benjamin Reitmair - Version: v0.6.2-48c9c6bb - Compile date: Aug 29 2025 14:42:18 + Version: v0.6.3-b13e4ab7 + Compile date: Mar 31 2026 10:42:10 INFO: Reading Moldescriptor File "moldescriptor.dat" @@ -120,7 +120,7 @@ INFO: Setup of Constraints INFO: Initial momentum = 0.00000e+00 â„«*amu/fs - Elapsed time = 22.83500 s + Elapsed time = 15.27100 s INFO: For citation please refer to the ".ref" file. diff --git a/integration_tests/chig/ref_data/chig-01.mom b/integration_tests/chig/ref_data/chig-01.mom index 2571d52f9..b114f9f15 100644 --- a/integration_tests/chig/ref_data/chig-01.mom +++ b/integration_tests/chig/ref_data/chig-01.mom @@ -1,10 +1,10 @@ 1 2.30531e-13 1.70130e-13 1.51702e-13 3.44564e-14 4.51171e-01 7.80396e-02 -1.02493e-01 -4.32389e-01 - 2 4.84021e-13 3.03118e-13 3.77088e-13 -1.41581e-14 1.35535e+00 2.32969e-01 -3.06830e-01 -1.29945e+00 - 3 4.25881e-13 3.01057e-13 2.98910e-13 -3.73055e-14 2.26850e+00 3.81563e-01 -5.44879e-01 -2.16879e+00 - 4 6.78790e-13 5.14028e-13 4.35070e-13 8.51179e-14 3.18030e+00 5.33791e-01 -7.54543e-01 -3.04303e+00 - 5 1.02745e-12 7.18531e-13 6.70874e-13 2.98828e-13 4.09739e+00 6.86575e-01 -9.58786e-01 -3.92402e+00 - 6 1.13803e-12 7.55414e-13 7.10421e-13 4.68791e-13 5.05579e+00 8.38812e-01 -1.16452e+00 -4.84781e+00 - 7 1.27400e-12 6.75393e-13 9.54893e-13 5.05083e-13 6.46655e+00 1.26801e+00 -1.56495e+00 -6.14487e+00 - 8 1.43491e-12 7.00530e-13 9.43252e-13 8.23711e-13 7.47009e+00 1.45163e+00 -1.77037e+00 -7.11062e+00 - 9 1.75108e-12 8.58875e-13 7.79081e-13 1.31211e-12 8.47446e+00 1.63072e+00 -1.96229e+00 -8.08125e+00 - 10 2.12132e-12 1.00982e-12 5.73852e-13 1.77509e-12 9.65776e+00 1.56641e+00 -2.14601e+00 -9.28511e+00 + 2 4.84369e-13 3.03629e-13 3.77128e-13 -1.40207e-14 1.35537e+00 2.33173e-01 -3.07132e-01 -1.29936e+00 + 3 5.25132e-13 2.07610e-13 4.64279e-13 -1.30793e-13 2.26924e+00 3.82410e-01 -5.45218e-01 -2.16932e+00 + 4 5.11229e-13 3.47714e-13 3.74158e-13 -2.13584e-14 3.18068e+00 5.34834e-01 -7.55375e-01 -3.04304e+00 + 5 5.42172e-13 3.67444e-13 3.92610e-13 6.92297e-14 4.09887e+00 6.88863e-01 -9.59849e-01 -3.92491e+00 + 6 3.99322e-13 1.36380e-13 3.16173e-13 2.02221e-13 5.05631e+00 8.42823e-01 -1.16582e+00 -4.84735e+00 + 7 3.64289e-13 9.84961e-15 1.67863e-13 3.23159e-13 6.46836e+00 1.27269e+00 -1.56727e+00 -6.14521e+00 + 8 5.67699e-13 -1.11059e-13 2.53329e-13 4.95755e-13 7.47153e+00 1.45931e+00 -1.77522e+00 -7.10934e+00 + 9 9.10420e-13 -1.25091e-13 4.09979e-13 8.03202e-13 8.47676e+00 1.64263e+00 -1.96714e+00 -8.08008e+00 + 10 9.74940e-13 -2.26631e-14 1.71258e-13 9.59513e-13 9.66038e+00 1.57624e+00 -2.15079e+00 -9.28507e+00 diff --git a/integration_tests/chig/ref_data/chig-01.rst b/integration_tests/chig/ref_data/chig-01.rst index e921d6564..bf3777716 100644 --- a/integration_tests/chig/ref_data/chig-01.rst +++ b/integration_tests/chig/ref_data/chig-01.rst @@ -1,7384 +1,7384 @@ Step 10 Box 43.0689 42.2883 40.3343 90 90 90 -N 1 1 14.00889236 16.78529700 -14.21063791 2.32163126e+10 -3.68914063e+11 8.94544282e+10 -2.43032797 -2.45233164 -4.09282076 -H 2 1 14.31011820 15.94642351 -13.73459595 -3.85141644e+12 -8.49666550e+12 -1.17808380e+13 -0.75648683 -3.40048922 -3.36665956 -H 3 1 13.06816126 16.96894464 -13.89145605 -2.31607475e+11 4.27189265e+12 -3.33177347e+12 -0.42609480 1.87254367 -0.81400750 -H 4 1 14.61172170 17.51597785 -13.86020513 -2.60193592e+12 1.13904009e+13 -1.99122878e+13 0.15745621 5.10839950 -6.62660303 -C 5 1 13.99036122 16.65302991 -15.68894972 -1.22108073e+12 1.90972833e+12 3.38714354e+12 -3.20753709 10.16943445 15.02619609 -H 6 1 13.25853018 15.87809246 -15.91765157 1.54130036e+13 -1.01296668e+13 -9.04634154e+12 5.94542402 -3.40715545 -3.24624525 -H 7 1 13.60190182 17.57621336 -16.11769302 4.63870519e+12 3.66877927e+12 1.86580374e+12 1.27184390 0.49857065 1.66207724 -C 8 1 15.40136246 16.43653594 -16.15462254 1.09244561e+12 2.98944304e+12 2.82926435e+11 3.80805538 12.16374487 4.46253717 -O 9 1 15.97331837 15.42402888 -15.83246891 1.32552513e+12 -1.05429264e+12 1.16535007e+12 9.23395177 -6.48585434 7.68572636 -N 1 2 16.00280574 17.38883288 -16.87823895 -2.94698358e+12 -2.15612139e+12 -1.28014057e+12 -12.95198759 -13.27008968 -6.43874282 -H 2 2 15.43338707 18.19822347 -17.08325562 5.58294539e+12 6.09430221e+12 7.60067091e+12 -0.84148240 4.09941156 1.44719767 -C 3 2 17.31104958 17.35082245 -17.51959692 -1.19078548e+12 -1.37522376e+12 -8.32282899e+11 -4.42970860 -7.29578438 -3.02723823 -H 4 2 17.58328225 16.30116083 -17.63468532 1.92688295e+13 3.76909953e+12 6.44641849e+11 7.03537312 0.56645773 0.26977433 -C 5 2 17.10517384 17.83468144 -18.98266425 2.22651899e+12 3.33224760e+11 4.05650821e+12 12.52655504 5.58077381 20.08089148 -H 6 2 16.28822925 17.29637230 -19.46524527 3.33323605e+12 6.03166957e+11 1.88187056e+12 0.52812032 -1.02724317 0.41952634 -H 7 2 16.87605047 18.89955101 -18.94547959 -6.20081476e+12 -1.14062085e+12 -5.67372598e+12 -1.82910733 -2.83316968 -1.85031851 -C 8 2 18.37799815 17.69111396 -19.76361854 2.55572113e+11 2.61465031e+12 -2.70598120e+12 -4.85850270 10.11644561 -14.19905630 -C 9 2 18.62484891 16.50060977 19.89136205 -2.89488145e+12 -3.33756819e+12 -6.54210136e+11 -14.23486342 -17.87682900 -0.85428215 -H 10 2 17.99893245 15.65157338 20.12066179 8.56054124e+12 -9.46787853e+12 7.91658493e+12 3.83695148 -3.03889342 3.23196482 -C 11 2 19.57433411 16.37911745 18.86771844 6.15710402e+11 -9.55736127e+10 3.15706885e+12 3.25625398 -0.98037945 13.82379276 -H 12 2 19.80173353 15.42140634 18.42342039 -3.05705516e+12 4.29054448e+12 -8.17725666e+12 -1.59569475 1.79388403 -2.54200890 -C 13 2 20.27310815 17.54376257 18.54471270 2.23014205e+12 -1.92624245e+12 -2.58384958e+12 11.80168500 -6.69140405 -13.03885206 -O 14 2 21.18883995 17.55619097 17.52794533 6.81854259e+11 3.06983714e+11 -2.36514576e+10 5.25536270 13.64514262 7.47887240 -H 15 2 21.21060146 16.76022493 16.99014559 -1.04294969e+13 -2.48473951e+11 3.48839707e+11 -3.66780083 -12.52112671 -9.31126879 -C 16 2 20.09863961 18.72440599 19.25770788 2.60568388e+12 1.78048573e+12 -3.18763242e+12 10.66303166 11.66684567 -10.18844004 -H 17 2 20.69875473 19.54548268 18.89542457 -2.18015190e+12 1.78001450e+13 2.51915837e+13 -1.30969516 5.41329381 9.18895230 -C 18 2 19.19366019 18.81721578 -20.02473118 -5.58593618e+12 -2.04255905e+11 3.68415607e+11 -20.31158969 2.40918512 -2.19429902 -H 19 2 18.99586446 19.76298444 -19.54333471 2.45185340e+13 -1.76163111e+12 1.57973869e+13 8.51714795 -2.87943363 6.76729785 -C 20 2 18.39649005 18.16366083 -16.76974555 -1.87858149e+12 -9.20343933e+11 6.49222086e+10 -13.13940327 -3.54863724 -1.35266378 -O 21 2 18.09562811 19.28056045 -16.34429115 7.09382678e+11 2.04388859e+12 -9.10872699e+10 5.12349139 14.22517837 -0.95327276 -N 1 3 19.61245219 17.65911261 -16.63993611 -2.38936708e+12 2.25976775e+11 -2.21203458e+12 -8.70199473 3.20302247 -8.03854115 -H 2 3 19.68225872 16.67833293 -16.87390686 2.11467037e+13 -7.13654482e+11 8.74892016e+12 6.43790494 -3.06665085 1.01255110 -C 3 3 20.79410889 18.40260980 -16.23671882 1.22543212e+12 -1.98554594e+12 4.06466174e+12 2.43411841 -6.51206435 18.51415627 -H 4 3 20.46526587 19.08426190 -15.45308562 -6.93619054e+12 6.41552861e+12 -6.66804164e+12 -1.91590204 1.20597082 -2.88768321 -C 5 3 -21.30117727 17.50059930 -15.48822604 2.64406728e+11 1.75775302e+12 -5.20458522e+11 3.53126482 5.65451222 -1.74342604 -H 6 3 21.18990492 16.98579900 -14.72094695 7.80722176e+12 -2.94827018e+12 2.00278899e+12 3.49621542 -0.86433889 0.47450045 -H 7 3 -20.86254795 16.81780767 -16.21589413 1.23975520e+11 -1.24653946e+12 2.21454088e+12 -0.75667416 1.01788555 2.14176338 -C 8 3 -20.17357932 18.31857952 -14.83604777 -2.30628647e+11 -1.07449105e+12 -6.12934388e+11 -2.52187067 -3.88290057 -2.02388538 -O 9 3 -20.53395986 19.12723311 -13.91824226 2.43205328e+12 1.41975773e+12 -9.05383640e+11 19.44172503 9.45927181 -7.17158601 -O 10 3 -18.97800767 18.25186495 -15.29369667 -1.97645647e+12 1.75123042e+12 6.21151192e+11 -13.94004998 12.32299314 4.39341045 -C 11 3 21.47336915 19.18509284 -17.34650518 9.89224939e+11 -2.29644416e+12 -9.48947934e+11 2.59073617 -10.14205739 -1.37130902 -O 12 3 -20.94828112 18.58372368 -18.23796490 -7.89849227e+11 -1.91753391e+12 1.36869061e+12 -4.56322215 -15.96012433 8.83993828 -N 1 4 21.29463855 20.50248472 -17.38054237 -1.34919104e+12 1.51437968e+12 2.31069892e+12 -5.56390212 6.13486797 10.18793955 -C 2 4 20.59213157 -20.80032349 -16.51005609 2.04730456e+12 -2.22429828e+12 -6.15515972e+09 9.17854954 -10.47661729 2.58028009 -H 3 4 21.27689632 -20.50077398 -15.71768358 8.80740058e+11 -6.10448590e+12 2.46885568e+12 -0.63638504 -3.28259739 0.19872804 -H 4 4 19.67141533 21.14229452 -16.04190866 -2.68485191e+12 -1.75270472e+11 -7.80054324e+12 0.48550820 0.26034094 -4.12604992 -C 5 4 20.38971308 -19.55405453 -17.32988147 -8.81998941e+11 1.32005188e+11 7.63170473e+10 -3.52640937 0.41344931 0.48869922 -H 6 4 20.49207765 -18.69863271 -16.66250561 5.07008557e+12 1.99748837e+12 -3.22775449e+12 1.62954030 0.50341748 -1.67358382 -H 7 4 19.42475558 -19.56996262 -17.83612031 1.15676726e+12 -1.24958535e+12 -3.76632172e+12 0.65250071 -0.36212036 -1.16959150 -C 8 4 -21.51682999 -19.67338432 -18.30895093 -1.31901884e+12 1.43161956e+12 1.96848771e+10 -5.78174387 9.45314081 -1.30513329 -H 9 4 -20.64386295 -19.18962351 -17.87050534 6.51815802e+11 5.17132595e+12 -8.03056607e+12 0.14271136 2.20747776 -2.90601437 -H 10 4 21.24434766 -19.30181838 -19.28615030 4.16224722e+12 7.88337697e+12 7.46659272e+11 1.34801045 3.04116912 0.73620853 -C 11 4 -21.24859557 -21.13078732 -18.49215347 3.19009308e+12 1.94994476e+12 -2.56998499e+12 14.90481309 12.75237591 -12.20598817 -H 12 4 21.27448349 20.79145528 -19.36208241 9.22566551e+10 1.56254778e+13 -6.38044308e+12 0.32111659 5.93598766 -2.81607610 -C 13 4 -19.73864217 20.94385855 -18.76758915 -8.01377958e+10 -3.84152663e+11 7.85757131e+11 0.74642052 -1.50290472 3.22142946 -O 14 4 -19.42283066 20.65437585 -19.91947123 1.06287598e+12 4.23474586e+11 1.82643176e+11 8.12672311 3.68076372 1.28259959 -N 1 5 -18.83606022 20.94067859 -17.75494766 -2.91982192e+10 7.92606814e+11 -9.34210719e+11 -0.10992656 2.31918883 -4.94748722 -H 2 5 -19.20872090 21.13108543 -16.83548984 1.26415258e+13 -9.06300297e+12 6.24225345e+12 4.40597275 -2.78710516 2.35091392 -C 3 5 -17.35518480 20.70889782 -17.90983791 -5.15536824e+12 -1.08665616e+12 -1.82360074e+12 -22.85974246 -2.72518264 -8.85824020 -H 4 5 -17.03669649 -20.87395832 -18.67717280 1.57452861e+13 5.52737418e+12 1.29318106e+13 4.92980340 1.68942324 5.36989544 -C 5 5 -16.60399724 21.00039013 -16.60478661 -6.33957959e+11 3.06407724e+11 3.36541059e+11 -5.44982327 0.60861578 2.72370622 -H 6 5 -17.02179628 -20.38022933 -16.17094277 2.44927136e+12 2.18219027e+12 -6.18671180e+11 1.55426312 -0.08653115 -0.82912903 -H 7 5 -16.90932556 20.13823818 -16.01291381 8.49724645e+12 2.00195843e+12 7.51655139e+12 3.71170445 2.01789060 2.53526258 -C 8 5 -15.05323679 21.10080034 -16.59936472 -1.19086651e+12 6.29220973e+11 8.68239709e+10 -6.50844229 3.05407871 0.26457688 -H 9 5 -14.72851102 -20.61386147 -15.73151383 -2.97277478e+12 2.87164428e+12 -7.28369575e+11 -1.28189060 0.84620702 -0.60186542 -H 10 5 -14.60562960 20.11109544 -16.50904659 2.34606989e+12 1.30250035e+12 -1.00640765e+13 0.59294376 0.62572263 -3.89237866 -C 11 5 -14.54712954 -20.42952643 -17.82754304 -2.03755437e+12 -4.17265733e+12 7.46520131e+11 -12.84819512 -18.13532795 2.00961508 -O 12 5 -13.65802521 -20.92884814 -18.52502307 6.77913470e+10 -5.29509394e+11 -7.73949188e+11 0.21555604 -4.77465095 -5.83352145 -O 13 5 -14.88929256 -19.25808013 -18.05496168 5.49126075e+11 1.75203691e+12 1.68686599e+12 6.41837667 9.58663549 14.01781202 -C 14 5 -16.98265694 19.32601350 -18.48606506 2.68416865e+11 3.23049823e+12 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4.28169563 -6.93950361e+12 4.51222159e+11 1.74491148e+12 -9.90239924 11.36208216 -9.27524653 diff --git a/integration_tests/chig/ref_data/chig-01.timings b/integration_tests/chig/ref_data/chig-01.timings index e03595cbc..39030005e 100644 --- a/integration_tests/chig/ref_data/chig-01.timings +++ b/integration_tests/chig/ref_data/chig-01.timings @@ -1,16 +1,16 @@ Section Time [s] Time [%] ------------------------------ ---------- ---------- -Total 22.835 100.000 - -Potential 22.185 97.153 -Output 0.438 1.918 -Setup 0.112 0.490 -Constraints 0.071 0.311 -Integrator 0.007 0.031 -Virial 0.005 0.022 -Physical Data 0.004 0.018 -IntraNonBonded 0.003 0.013 +Total 15.271 100.000 + +Potential 14.866 97.348 +Output 0.253 1.657 +Setup 0.087 0.570 +Constraints 0.045 0.295 +Integrator 0.003 0.020 +Physical Data 0.003 0.020 +IntraNonBonded 0.002 0.013 +Virial 0.002 0.013 Thermostat 0.000 0.000 Cell List 0.000 0.000 Manostat 0.000 0.000 @@ -22,46 +22,46 @@ Reset Kinetics 0.000 0.000 Section Time [s] Time [%] RelT [%] ------------------------------ ---------- ---------- ---------- -Total 22.835 100.000 100.000 +Total 15.271 100.000 100.000 -Potential 22.185 97.153 100.000 -InterNonBonded 22.185 100.000 100.002 +Potential 14.866 97.348 100.000 +InterNonBonded 14.866 100.000 100.002 -Output 0.438 1.918 100.000 -TrajectoryOutput 0.229 100.000 52.227 -RstFileOutput 0.207 100.000 47.288 -InfoOutput 0.003 100.000 0.715 -VirialOutput 0.000 100.000 0.051 -EnergyOutput 0.000 100.000 0.036 -MomentumOutput 0.000 100.000 0.022 -InstantEnergyOutput 0.000 100.000 0.021 -BoxFileOutput 0.000 100.000 0.020 -StressOutput 0.000 100.000 0.018 +Output 0.253 1.657 100.000 +TrajectoryOutput 0.138 100.000 54.365 +RstFileOutput 0.117 100.000 46.071 +InfoOutput 0.001 100.000 0.334 +VirialOutput 0.000 100.000 0.060 +EnergyOutput 0.000 100.000 0.048 +InstantEnergyOutput 0.000 100.000 0.032 +MomentumOutput 0.000 100.000 0.032 +StressOutput 0.000 100.000 0.031 +BoxFileOutput 0.000 100.000 0.027 -Setup 0.112 0.490 100.000 -TotalSetup 0.112 100.000 100.316 +Setup 0.087 0.570 100.000 +TotalSetup 0.088 100.000 101.041 -Constraints 0.071 0.311 100.000 -Rattle 0.059 100.000 82.998 -Shake 0.010 100.000 13.520 -Reference Bond Data 0.004 100.000 6.063 +Constraints 0.045 0.295 100.000 +Rattle 0.038 100.000 85.312 +Shake 0.006 100.000 14.030 +Reference Bond Data 0.002 100.000 3.616 -Integrator 0.007 0.031 100.000 -Velocity Verlet - First Step 0.006 100.000 88.810 -Velocity Verlet - Second Step 0.002 100.000 24.633 +Integrator 0.003 0.020 100.000 +Velocity Verlet - First Step 0.003 100.000 114.174 +Velocity Verlet - Second Step 0.001 100.000 28.502 -Virial 0.005 0.022 100.000 -Virial 0.003 100.000 67.607 -IntraMolecular Correction 0.003 100.000 56.709 +Physical Data 0.003 0.020 100.000 +Calc Kinetics 0.004 100.000 119.032 -Physical Data 0.004 0.018 100.000 -Calc Kinetics 0.005 100.000 123.559 +IntraNonBonded 0.002 0.013 100.000 +IntraNonBonded 0.002 100.000 116.569 -IntraNonBonded 0.003 0.013 100.000 -IntraNonBonded 0.003 100.000 112.114 +Virial 0.002 0.013 100.000 +IntraMolecular Correction 0.002 100.000 86.236 +Virial 0.002 100.000 84.914 Thermostat 0.000 0.000 100.000 -Calc Temperature 0.001 100.000 inf +Calc Temperature 0.000 100.000 inf Manostat 0.000 0.000 100.000 Calc Pressure 0.000 100.000 inf diff --git a/integration_tests/chig/ref_data/chig-01.vel b/integration_tests/chig/ref_data/chig-01.vel index e111374a5..413be901a 100644 --- a/integration_tests/chig/ref_data/chig-01.vel +++ b/integration_tests/chig/ref_data/chig-01.vel @@ -7465,8 +7465,8 @@ C -3.10946075e+10 -5.91069715e+10 4.66784873e+09 H 3.79518412e+11 4.07612527e+11 4.87077534e+11 H -3.88405820e+11 -1.69807242e+11 8.91530150e+10 H -6.66034028e+11 -3.33584379e+11 3.08490432e+11 -O 2.06773605e+10 -4.29749741e+09 2.20268454e+11 -H -1.14586802e+12 -6.70960912e+11 1.93630955e+12 +O 2.07549224e+10 -4.25319870e+09 2.20154546e+11 +H -1.14709919e+12 -6.71664081e+11 1.93811766e+12 C -2.62625052e+11 4.29949085e+11 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