diff --git a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml new file mode 100644 index 0000000000..2d9e3c7666 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml @@ -0,0 +1,87 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Thu Aug 6 16:52:44 202 +epsilon: 1e-14 +prerequisites: ! | + atom full + pair tip4p/cut +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! | + pair_modify mix arithmetic +input_file: in.fourmol +pair_style: tip4p/cut 5 2 5 1 0.15 10.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: -128.977932168035 +init_stress: ! |- + -2.6195455442550621e+01 -4.7354822618385086e+01 -5.5427654107099478e+01 -7.8408966987311342e+00 3.7890121732174942e+00 2.3361498468841489e+01 +init_forces: ! |2 + 1 2.1487979022052563e+00 -3.2850375196725778e-01 1.6674038834203864e-01 + 2 9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00 + 3 -9.0462187545663000e-03 -1.3733465993869748e-01 1.1172772344313825e-02 + 4 2.0451930122273901e-01 1.9998707505206059e-01 -1.9241529187480502e-01 + 5 -4.0641917540788286e-01 6.8305809252357585e-01 -8.1657240858196867e-02 + 6 1.8609477445476916e+00 -3.6654588187851638e+00 -2.9710519502923978e+00 + 7 -2.3760909316932260e-01 6.6437213830437669e-01 3.9015714070309668e+00 + 8 -1.4657520509197712e+00 4.0774721054898411e+00 2.4887738089906168e+00 + 9 1.6389055151637297e+00 -5.6390633543953870e+00 1.5311382036446766e+00 + 10 -3.3545648172067549e-01 4.6157832587905290e-01 -2.0988423044291840e-01 + 11 -1.0650139622803310e+00 1.3236640560743722e+00 -5.2793717146291574e-01 + 12 3.3712870919995108e+00 -9.1816210579920599e-01 1.3659112116622882e+00 + 13 -3.8402453550913235e-01 1.8207125947890837e-01 -1.7705990497731289e-01 + 14 -1.2512809595558640e+00 5.7459561642481449e-01 -2.8979110225243121e-01 + 15 2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01 + 16 -1.9700671590674836e+00 1.3476659629468675e+00 3.1082864745036760e+00 + 17 -1.8640040578594890e+00 5.6831851770505599e+00 -7.0099067061362756e+00 + 18 1.2628120566212025e-01 4.8041614674600108e+00 -8.4724101482629841e+00 + 19 1.7141655109952687e+00 -1.6053719639650721e+00 6.5795299293212599e+00 + 20 -3.3084525007896382e+00 -5.6180547380703150e+00 4.8413072040789036e+00 + 21 9.4143727794207832e-01 3.1443958361930280e+00 -7.8662366750192136e+00 + 22 3.7050652612958657e+00 1.4003826804296502e+00 5.0400300091900805e+00 + 23 -6.8171671139915162e+00 -4.4579919295941908e+00 2.3028567081889286e+00 + 24 -8.6360719550347442e-01 7.8532352714417790e+00 -3.7943335194065795e+00 + 25 5.0290773121564376e+00 -9.4339583438843400e-01 4.1845154167803242e+00 + 26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01 + 27 -1.0543034638490068e+00 9.2847599553272051e+00 -3.6951815564363355e+00 + 28 8.5365856050054738e+00 -2.4636423220451302e+00 4.2276358718634395e+00 + 29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00 +run_vdwl: 0 +run_coul: -129.949194697702 +run_stress: ! |- + -2.7373545909757116e+01 -4.7619902456842951e+01 -5.4955746331101679e+01 -8.4354247849594639e+00 2.8556004776515653e+00 2.2680107191632974e+01 +run_forces: ! |2 + 1 2.1731129716367894e+00 -3.0359630130864101e-01 1.9689058481708605e-01 + 2 -2.5187294382426201e-03 -3.3608481267162218e+00 -1.3119213751017902e+00 + 3 -9.6307768304685140e-03 -1.3988357941344462e-01 1.0655374939144235e-02 + 4 2.1319604879652515e-01 1.9805215830831333e-01 -2.0188041651959643e-01 + 5 -3.9561469763572954e-01 6.8460440342577755e-01 -9.1652226785774921e-02 + 6 1.8057649368898745e+00 -3.6328889111256149e+00 -2.9064572582811845e+00 + 7 -1.8645037758062377e-01 6.3858608507958059e-01 3.8207582000901184e+00 + 8 -1.3644596894520975e+00 4.0266232799443822e+00 2.5056741670073581e+00 + 9 1.6141884117762555e+00 -5.7093420281010747e+00 1.6125128872571388e+00 + 10 -3.3876683507655569e-01 4.5625636856301977e-01 -2.2270872899688871e-01 + 11 -1.0661377354776251e+00 1.3306573981020033e+00 -5.1727644042507814e-01 + 12 3.3674120384998285e+00 -9.0254269436131329e-01 1.3969523359972873e+00 + 13 -3.9447349396668052e-01 1.7266560408783169e-01 -1.8146992894843716e-01 + 14 -1.2555568358665219e+00 5.8593467386234799e-01 -2.8845967907797077e-01 + 15 2.1799499774881195e-01 -1.4683255064260636e-01 -1.0213517646377870e+00 + 16 -1.9784947825856509e+00 1.3443211176669605e+00 3.1052993742909374e+00 + 17 -1.8937251877872778e+00 5.8162279373690353e+00 -7.0947472171927881e+00 + 18 -2.8245625769401583e-01 4.3430449579772281e+00 -8.1334960023499914e+00 + 19 2.1238777128539854e+00 -1.2515675369854860e+00 6.7314413559230628e+00 + 20 -3.2938038216536878e+00 -5.5139575377250107e+00 4.3402271048916621e+00 + 21 1.0412724944160896e+00 2.9524248290069153e+00 -7.7884355652821311e+00 + 22 3.9827323456330239e+00 1.5819911842787004e+00 5.0648862292480308e+00 + 23 -7.1874234969604149e+00 -4.4652438369386518e+00 2.1989530866629137e+00 + 24 -1.0288368031402566e+00 8.0019286229285811e+00 -3.9358931701361035e+00 + 25 5.4552153399013532e+00 -7.6641521947114144e-01 4.5674192984452393e+00 + 26 -4.8980251753204662e+00 -7.4679303407279329e+00 -8.8033330598173476e-01 + 27 -1.2256806179748461e+00 9.4771714127619173e+00 -3.6287999614993955e+00 + 28 8.8232519857898257e+00 -2.5133610275463045e+00 4.3250504707518429e+00 + 29 -4.0159639695011995e+00 -5.4360803422991459e+00 -1.6718374291051665e+00 +...