diff --git a/unittest/force-styles/tests/fix-timestep-rigid-group.yaml b/unittest/force-styles/tests/fix-timestep-rigid-group.yaml new file mode 100644 index 0000000000..6cce3f5361 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-rigid-group.yaml @@ -0,0 +1,76 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Sat Aug 8 23:12:24 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + pair lj/cut + bond harmonic + angle harmonic + fix rigid +pre_commands: ! "" +post_commands: ! | + fix move all rigid group 2 solute solvent +input_file: in.fourmol +natoms: 29 +run_pos: ! |2 + 1 -2.7899546863891622e-01 2.4731857340328216e+00 -1.7290667740241872e-01 + 2 3.0296221610264007e-01 2.9517129916957545e+00 -8.5798904387772823e-01 + 3 -6.9368802364134852e-01 1.2445115421754183e+00 -6.2281111198650230e-01 + 4 -1.5764879647103172e+00 1.4919714415841274e+00 -1.2492069414674600e+00 + 5 -8.9434512967430013e-01 9.3651699743510730e-01 4.0191726558261431e-01 + 6 2.9454439634451690e-01 2.2724545792544065e-01 -1.2845195053960263e+00 + 7 3.4049112903270062e-01 -9.4655678322440595e-03 -2.4634480020857059e+00 + 8 1.1644354555804877e+00 -4.8367776650961369e-01 -6.7663643940735896e-01 + 9 1.3781717822696469e+00 -2.5332509530010827e-01 2.6864954436590061e-01 + 10 2.0186368606041905e+00 -1.4285861423625792e+00 -9.6712491252780297e-01 + 11 1.7929137227577470e+00 -1.9875455388407410e+00 -1.8836565352266557e+00 + 12 3.0032775230399604e+00 -4.8983022415173838e-01 -1.6190248017343647e+00 + 13 4.0448964162125947e+00 -9.0213155122390720e-01 -1.6385398399479572e+00 + 14 2.6035151245015831e+00 -4.0874995493218902e-01 -2.6555999074786611e+00 + 15 2.9761196776172314e+00 5.6287237454108840e-01 -1.2442626196083382e+00 + 16 2.6517373021566191e+00 -2.3957035508393720e+00 3.3389262100689376e-02 + 17 2.2311114924744988e+00 -2.1018393228798540e+00 1.1496088522377521e+00 + 18 2.1390642573201788e+00 3.0164773560693772e+00 -3.5143984803853874e+00 + 19 1.5353246655146275e+00 2.6305911186316124e+00 -4.2455871034737074e+00 + 20 2.7649421538938386e+00 3.6818603528430827e+00 -3.9364115785985558e+00 + 21 4.9043112657298868e+00 -4.0774268210397873e+00 -3.6200836396129810e+00 + 22 4.3665322424283302e+00 -4.2075138112953594e+00 -4.4636587264885854e+00 + 23 5.7355405581985170e+00 -3.5789558641908905e+00 -3.8805763324089964e+00 + 24 2.0692780332810123e+00 3.1504920436416004e+00 3.1571131300668775e+00 + 25 1.3007297593169085e+00 3.2745259354179486e+00 2.5110163874103657e+00 + 26 2.5819416446099748e+00 4.0104903120756585e+00 3.2150249624526013e+00 + 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 + 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 + 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 +run_vel: ! |2 + 1 4.7093289825842518e-04 2.6351122778447999e-04 -4.4905093064114991e-04 + 2 4.9594625316470484e-04 9.4561370489631939e-05 -5.4581359894047949e-04 + 3 3.3306085115756087e-04 2.3224943880673381e-04 -2.3659455671746045e-04 + 4 3.3692327392261114e-04 2.1926810694051279e-04 -2.4716631558862527e-04 + 5 3.3642542694186013e-04 4.1797578013265895e-04 -1.8011341766657651e-04 + 6 2.0926869754934733e-04 2.6449308951578761e-05 -1.0508938983871863e-04 + 7 1.4629043007907862e-04 -1.6873376665350138e-04 -6.8354048774351599e-05 + 8 1.5844101624224864e-04 3.7728761274000492e-05 -1.9162715667091517e-05 + 9 2.1299362072601976e-04 1.6917140529157604e-04 -6.3528165037846039e-05 + 10 5.4261629412254251e-05 -9.4655528376811197e-05 1.0511362869146629e-04 + 11 -3.2194160796503320e-05 -2.2025095264758748e-04 2.0300202946212385e-04 + 12 1.2640586304750342e-04 -2.9851080445665075e-04 -7.9476371818247547e-05 + 13 8.4523575162142323e-05 -4.0583135407330540e-04 -4.7551111331702706e-05 + 14 9.9954050381270240e-05 -4.2610816481298321e-04 -7.9255633594381333e-05 + 15 2.4417481119789840e-04 -2.3521002264677917e-04 -2.4875318161049140e-04 + 16 -9.0958138549664179e-06 3.7774817121227626e-06 2.4035199548835075e-04 + 17 5.7507224523612718e-05 2.2629217444843883e-04 2.0686920072684827e-04 + 18 2.9220264989359676e-04 -6.2478376436796309e-04 8.4222594596602344e-04 + 19 2.0572616567799036e-04 -5.0334424271726705e-04 8.4953929443210658e-04 + 20 4.1224811789512805e-04 -7.4115205416011576e-04 8.3678612337507888e-04 + 21 -1.0671858777656380e-03 -1.1531171045499509e-03 7.3720674900162192e-04 + 22 -1.1066511338291703e-03 -1.0433933757600456e-03 7.4544544325708616e-04 + 23 -9.7629260480941438e-04 -1.3100872491594094e-03 7.2687284219704804e-04 + 24 4.3308126651259334e-04 -6.6527658087322747e-04 8.4451298670663595e-04 + 25 4.4565811905442911e-04 -5.1298436273584274e-04 8.5878867884521559e-04 + 26 5.9865972692022798e-04 -7.6385263287080316e-04 8.4259943226842134e-04 + 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 + 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 + 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-rigid-molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid-molecule.yaml new file mode 100644 index 0000000000..ba75f0af99 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-rigid-molecule.yaml @@ -0,0 +1,76 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Sat Aug 8 23:12:30 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + pair lj/cut + bond harmonic + angle harmonic + fix rigid +pre_commands: ! "" +post_commands: ! | + fix move solvent rigid molecule +input_file: in.fourmol +natoms: 29 +run_pos: ! |2 + 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 + 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 + 3 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 + 4 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 + 5 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 + 6 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 + 7 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 + 8 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 + 9 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 + 10 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 + 11 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 + 12 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 + 13 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 + 14 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 + 15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 + 16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 + 17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 + 18 2.1392027588271301e+00 3.0171068018412783e+00 -3.5144628518856349e+00 + 19 1.5366124997074573e+00 2.6286809834111744e+00 -4.2452547844370221e+00 + 20 2.7628161763455852e+00 3.6842251687634779e+00 -3.9370881219352558e+00 + 21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515908e+00 + 22 4.3655322291888483e+00 -4.2084949965552561e+00 -4.4622011117402334e+00 + 23 5.7380414793463101e+00 -3.5841969195032672e+00 -3.8827839830470219e+00 + 24 2.0701314765323930e+00 3.1499370533342330e+00 3.1565324852522938e+00 + 25 1.3030170721374783e+00 3.2711173927682244e+00 2.5081940917429759e+00 + 26 2.5776230782480041e+00 4.0127347068243884e+00 3.2182355138709284e+00 + 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 + 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 + 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 +run_vel: ! |2 + 1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 + 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 + 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 + 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 + 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 + 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 + 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 + 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 + 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 + 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 + 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 + 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 + 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 + 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 + 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 + 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 + 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 + 18 3.6149625095704870e-04 -3.1032459262908302e-04 8.1043030117346052e-04 + 19 8.5103884665345441e-04 -1.4572280596788099e-03 1.0163621287634116e-03 + 20 -6.5204659278590758e-04 4.3989037444289831e-04 4.9909839028507966e-04 + 21 -1.3888125881903919e-03 -3.1978049143082570e-04 1.1455681499836646e-03 + 22 -1.6084223477729497e-03 -1.5355394240821158e-03 1.4772010826232373e-03 + 23 2.6392672378804886e-04 -3.9375414431174760e-03 -3.6991583139728127e-04 + 24 8.6062827067890290e-04 -9.4179873474469259e-04 5.5396395550012367e-04 + 25 1.5933645477487557e-03 -2.2139156625681682e-03 -5.5078029695647412e-04 + 26 -1.5679561743998888e-03 3.5146224354725948e-04 2.4446924193334482e-03 + 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 + 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 + 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-rigid-single.yaml b/unittest/force-styles/tests/fix-timestep-rigid-single.yaml new file mode 100644 index 0000000000..274d7fa46f --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-rigid-single.yaml @@ -0,0 +1,76 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Sat Aug 8 23:10:24 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + pair lj/cut + bond harmonic + angle harmonic + fix rigid +pre_commands: ! 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