Loading doc/src/pair_fep_soft.rst +5 −3 Original line number Original line Diff line number Diff line Loading @@ -161,11 +161,11 @@ Examples pair_style coul/long/soft 1.0 10.0 9.5 pair_style coul/long/soft 1.0 10.0 9.5 pair_coeff * * 1.0 pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 pair_coeff 1 1 1.0 pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 pair_coeff * * 1.0 pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 pair_coeff 1 1 1.0 pair_style morse/soft 4 0.9 10.0 pair_style morse/soft 4 0.9 10.0 pair_coeff * * 100.0 2.0 1.5 1.0 pair_coeff * * 100.0 2.0 1.5 1.0 Loading Loading @@ -284,7 +284,9 @@ core. Hence, if used by themselves, there will be no repulsion to keep two oppositely charged particles from overlapping each other. In this case, if oppositely charged particles from overlapping each other. In this case, if :math:`\lambda = 1`, a singularity may occur. These sub-styles are suitable to :math:`\lambda = 1`, a singularity may occur. These sub-styles are suitable to represent charges embedded in the Lennard-Jones radius of another site (for represent charges embedded in the Lennard-Jones radius of another site (for example hydrogen atoms in several water models). example hydrogen atoms in several water models). The :math:`\lambda` must be defined for each pair, and *coul/cut/soft* can accept an optional cutoff as the second coefficient. .. note:: .. note:: Loading unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml +79 −71 Original line number Original line Diff line number Diff line --- --- lammps_version: 30 Jun 2020 lammps_version: 21 Jul 2020 date_generated: Sun Jul 12 19:14:20 202 date_generated: Mon Aug 10 17:03:53 202 epsilon: 1e-13 epsilon: 1e-13 prerequisites: ! | prerequisites: ! | atom full atom full pair hybrid/overlay pair tip4p/long/soft pair tip4p/long/soft pair lj/cut pre_commands: ! | pre_commands: ! | variable newton_pair delete variable newton_pair delete variable newton_pair index on variable newton_pair index on Loading @@ -15,83 +17,89 @@ post_commands: ! | kspace_modify gewald 0.3 kspace_modify gewald 0.3 kspace_modify compute no kspace_modify compute no input_file: in.fourmol input_file: in.fourmol pair_style: tip4p/long/soft 5 2 5 1 0.15 10.0 pair_style: hybrid/overlay tip4p/long/soft 5 2 5 1 0.15 4.0 2.5 10.0 lj/cut 8.0 pair_coeff: ! | pair_coeff: ! | * * 1 1 lj/cut 0.02 2.5 2 2 lj/cut 0.005 1.0 2 4 lj/cut 0.005 0.5 3 3 lj/cut 0.02 3.2 4 4 lj/cut 0.015 3.1 5 5 lj/cut 0.015 3.1 * * tip4p/long/soft 0.83 extract: ! | extract: ! | cut_coul 0 qdist 0 qdist 0 typeO 0 typeO 0 typeH 0 typeH 0 typeA 0 typeA 0 typeB 0 typeB 0 lambda 2 natoms: 29 natoms: 29 init_vdwl: 0 init_vdwl: 8.07036960332134 init_coul: 220.904555359383 init_coul: 100.236229731909 init_stress: ! |- init_stress: ! |2- -3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00 2.0560777882594444e+01 2.1654965423904063e+01 1.0056493693519297e+01 -2.4240063285208659e+00 -1.3467251681546395e+01 -1.4781331319647906e+01 init_forces: ! |2 init_forces: ! |2 1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01 1 1.1274640438568120e+00 -2.7751438713476445e-01 1.8790157920119499e-01 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 2 -8.1752474659205140e-03 -1.2699647841871851e+00 -6.6459159127307632e-01 3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02 3 -1.0359163487629111e+01 1.0628743132498057e+01 6.9531443122386021e+00 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 4 -3.8774507719289648e-02 6.8713592138544667e-03 -1.1229959830689475e-01 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 5 -2.5662749622784636e-01 3.0016453264313309e-01 -3.0975775200070998e-02 6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00 6 1.0960634574125447e+01 -1.2382387659312155e+01 -8.0618970130884442e+00 7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00 7 -2.2832342249723914e-02 4.0208606857513818e-01 1.6920699571811064e+00 8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00 8 -6.8521757840727771e-01 2.0368233934687781e+00 9.7118125999477067e-01 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 9 7.4909470156608438e-01 -2.6744666902612630e+00 7.6981273184827481e-01 10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01 10 -2.6708236457335047e+01 -2.3350711235384516e+00 -3.2210899693251669e+00 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 11 -4.3462661520328849e-01 4.9338265093982914e-01 -2.5789183190888032e-01 12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00 12 1.8728378079288682e+01 1.6353733318327308e+01 -1.0844583731336934e+01 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 13 -2.4463327596094566e-02 1.2857926819797217e-02 -8.6110469907762582e-02 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 14 -4.9151265846168884e-01 1.7025446557900215e-01 -6.2082087769697814e-02 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 15 1.6354568305672246e-01 -7.7698250077885903e-02 -4.6974575369116089e-01 16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00 16 8.8587570764212451e+00 -1.4378065918299963e+01 1.5533451154012512e+01 17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00 17 -1.0936837040746663e+00 2.9076882464810643e+00 -3.0280186326297125e+00 18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00 18 1.4165835835894441e-01 2.1223098841030583e+00 -3.2865754977449257e+00 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 19 7.5955373016364403e-01 -4.4338928207346051e-01 2.3485104425164778e+00 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 20 -1.1613012874078987e+00 -1.6523434765045006e+00 1.7676741920085632e+00 21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00 21 6.0531811555082471e-01 1.3729063968893083e+00 -2.7923868706589650e+00 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 22 1.7600151197582461e+00 3.8208254002861425e-01 2.3799251532831041e+00 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 23 -2.5067133471709186e+00 -1.6128262839507992e+00 5.9072667161630799e-01 24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00 24 -4.3247234229563630e-01 2.8558353857286596e+00 -1.5284257874942948e+00 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 25 1.9422682067556065e+00 -2.8471459149302958e-01 1.5547858160286778e+00 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 26 -1.7355243132931133e+00 -2.6615580136173165e+00 -2.8544328258369955e-01 27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00 27 -6.6046529049546032e-01 3.0880567198108069e+00 -1.1428285831811784e+00 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 28 2.5715778047995865e+00 -9.5077350547568862e-01 1.6962019769146084e+00 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 29 -1.7484754906688658e+00 -2.1330220551799459e+00 -5.7043877074333793e-01 run_vdwl: 0 run_vdwl: 7.24904956330063 run_coul: 220.048510859325 run_coul: 99.911855870525 run_stress: ! |- run_stress: ! |2- -3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00 1.7268554752664841e+01 1.7311029436658394e+01 7.4057024614157427e+00 -2.3588244888881453e+00 -1.3227628622475972e+01 -1.2896658593010248e+01 run_forces: ! |2 run_forces: ! |2 1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01 1 1.1278716657036829e+00 -2.6258678041342415e-01 1.9538437509672252e-01 2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00 2 -3.9676823681212982e-02 -1.2850233836949423e+00 -6.6803498770516612e-01 3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02 3 -9.4760567468241792e+00 9.6957989045886777e+00 6.2944176336550850e+00 4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01 4 -3.3168171571644096e-02 5.7704850010495169e-03 -1.1426546444723396e-01 5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02 5 -2.5048894068746391e-01 3.0038236609978475e-01 -3.3751199287618265e-02 6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00 6 1.0055350163583444e+01 -1.1431044936813379e+01 -7.3653563187915854e+00 7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00 7 -4.6209803855489368e-03 3.8543231435584174e-01 1.6515226454394019e+00 8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00 8 -6.5234607389721311e-01 2.0255440893673859e+00 9.5127903951105719e-01 9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00 9 7.4452791812005681e-01 -2.7066417590171179e+00 8.1503724100149588e-01 10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01 10 -2.3829098729829035e+01 -2.2599021701791333e+00 -2.6314817812596623e+00 11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01 11 -4.3274368894391779e-01 4.9145021406791028e-01 -2.4945411427223665e-01 12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00 12 1.6980364542766559e+01 1.4489682516099752e+01 -9.6372227483708528e+00 13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01 13 -3.0499236362302704e-02 8.5704383262029168e-03 -8.4575528296466557e-02 14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02 14 -4.8927749265401771e-01 1.7489541546329301e-01 -5.6958241413008877e-02 15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00 15 1.7309877483511280e-01 -8.8541792285525320e-02 -4.8073433757675438e-01 16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00 16 7.7170020069871450e+00 -1.2582802138795630e+01 1.3749590325801609e+01 17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00 17 -1.1014220836499897e+00 2.9517040521006654e+00 -3.0758280750634763e+00 18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00 18 -5.3109684989899320e-02 1.9235656396790723e+00 -3.1515066237287179e+00 19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00 19 9.2467038597949081e-01 -3.0844991584141779e-01 2.4155443336900446e+00 20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00 20 -1.1282027113852207e+00 -1.5870971471270534e+00 1.5624094409756832e+00 21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00 21 6.2530066466767331e-01 1.3012413310446329e+00 -2.7547234320822804e+00 22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00 22 1.8558491629776710e+00 4.4201627758048212e-01 2.3787636307402855e+00 23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00 23 -2.6209180821234201e+00 -1.6054037314698315e+00 5.5158435669485273e-01 24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00 24 -5.0167023518445786e-01 2.8919413595177517e+00 -1.5751546389610793e+00 25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00 25 2.0828183410931089e+00 -2.2433373855840710e-01 1.6879138663646718e+00 26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00 26 -1.7999157459828961e+00 -2.7490806231475635e+00 -3.5718231595876937e-01 27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00 27 -7.1445352480310931e-01 3.1361391652740100e+00 -1.1076521775768413e+00 28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00 28 2.6447579347741770e+00 -9.6083364912278246e-01 1.7125826632673491e+00 29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00 29 -1.7739426085325893e+00 -2.1723928021003038e+00 -6.2214756744651156e-01 ... ... 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doc/src/pair_fep_soft.rst +5 −3 Original line number Original line Diff line number Diff line Loading @@ -161,11 +161,11 @@ Examples pair_style coul/long/soft 1.0 10.0 9.5 pair_style coul/long/soft 1.0 10.0 9.5 pair_coeff * * 1.0 pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 pair_coeff 1 1 1.0 pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 pair_coeff * * 1.0 pair_coeff * * 1.0 pair_coeff 1 1 1.0 9.5 pair_coeff 1 1 1.0 pair_style morse/soft 4 0.9 10.0 pair_style morse/soft 4 0.9 10.0 pair_coeff * * 100.0 2.0 1.5 1.0 pair_coeff * * 100.0 2.0 1.5 1.0 Loading Loading @@ -284,7 +284,9 @@ core. Hence, if used by themselves, there will be no repulsion to keep two oppositely charged particles from overlapping each other. In this case, if oppositely charged particles from overlapping each other. In this case, if :math:`\lambda = 1`, a singularity may occur. These sub-styles are suitable to :math:`\lambda = 1`, a singularity may occur. These sub-styles are suitable to represent charges embedded in the Lennard-Jones radius of another site (for represent charges embedded in the Lennard-Jones radius of another site (for example hydrogen atoms in several water models). example hydrogen atoms in several water models). The :math:`\lambda` must be defined for each pair, and *coul/cut/soft* can accept an optional cutoff as the second coefficient. .. note:: .. note:: Loading
unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml +79 −71 Original line number Original line Diff line number Diff line --- --- lammps_version: 30 Jun 2020 lammps_version: 21 Jul 2020 date_generated: Sun Jul 12 19:14:20 202 date_generated: Mon Aug 10 17:03:53 202 epsilon: 1e-13 epsilon: 1e-13 prerequisites: ! | prerequisites: ! | atom full atom full pair hybrid/overlay pair tip4p/long/soft pair tip4p/long/soft pair lj/cut pre_commands: ! | pre_commands: ! | variable newton_pair delete variable newton_pair delete variable newton_pair index on variable newton_pair index on Loading @@ -15,83 +17,89 @@ post_commands: ! | kspace_modify gewald 0.3 kspace_modify gewald 0.3 kspace_modify compute no kspace_modify compute no input_file: in.fourmol input_file: in.fourmol pair_style: tip4p/long/soft 5 2 5 1 0.15 10.0 pair_style: hybrid/overlay tip4p/long/soft 5 2 5 1 0.15 4.0 2.5 10.0 lj/cut 8.0 pair_coeff: ! | pair_coeff: ! | * * 1 1 lj/cut 0.02 2.5 2 2 lj/cut 0.005 1.0 2 4 lj/cut 0.005 0.5 3 3 lj/cut 0.02 3.2 4 4 lj/cut 0.015 3.1 5 5 lj/cut 0.015 3.1 * * tip4p/long/soft 0.83 extract: ! | extract: ! | cut_coul 0 qdist 0 qdist 0 typeO 0 typeO 0 typeH 0 typeH 0 typeA 0 typeA 0 typeB 0 typeB 0 lambda 2 natoms: 29 natoms: 29 init_vdwl: 0 init_vdwl: 8.07036960332134 init_coul: 220.904555359383 init_coul: 100.236229731909 init_stress: ! |- init_stress: ! |2- -3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00 2.0560777882594444e+01 2.1654965423904063e+01 1.0056493693519297e+01 -2.4240063285208659e+00 -1.3467251681546395e+01 -1.4781331319647906e+01 init_forces: ! |2 init_forces: ! |2 1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01 1 1.1274640438568120e+00 -2.7751438713476445e-01 1.8790157920119499e-01 2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00 2 -8.1752474659205140e-03 -1.2699647841871851e+00 -6.6459159127307632e-01 3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02 3 -1.0359163487629111e+01 1.0628743132498057e+01 6.9531443122386021e+00 4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01 4 -3.8774507719289648e-02 6.8713592138544667e-03 -1.1229959830689475e-01 5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02 5 -2.5662749622784636e-01 3.0016453264313309e-01 -3.0975775200070998e-02 6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00 6 1.0960634574125447e+01 -1.2382387659312155e+01 -8.0618970130884442e+00 7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00 7 -2.2832342249723914e-02 4.0208606857513818e-01 1.6920699571811064e+00 8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00 8 -6.8521757840727771e-01 2.0368233934687781e+00 9.7118125999477067e-01 9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00 9 7.4909470156608438e-01 -2.6744666902612630e+00 7.6981273184827481e-01 10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01 10 -2.6708236457335047e+01 -2.3350711235384516e+00 -3.2210899693251669e+00 11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01 11 -4.3462661520328849e-01 4.9338265093982914e-01 -2.5789183190888032e-01 12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00 12 1.8728378079288682e+01 1.6353733318327308e+01 -1.0844583731336934e+01 13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01 13 -2.4463327596094566e-02 1.2857926819797217e-02 -8.6110469907762582e-02 14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01 14 -4.9151265846168884e-01 1.7025446557900215e-01 -6.2082087769697814e-02 15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00 15 1.6354568305672246e-01 -7.7698250077885903e-02 -4.6974575369116089e-01 16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00 16 8.8587570764212451e+00 -1.4378065918299963e+01 1.5533451154012512e+01 17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00 17 -1.0936837040746663e+00 2.9076882464810643e+00 -3.0280186326297125e+00 18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00 18 1.4165835835894441e-01 2.1223098841030583e+00 -3.2865754977449257e+00 19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00 19 7.5955373016364403e-01 -4.4338928207346051e-01 2.3485104425164778e+00 20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00 20 -1.1613012874078987e+00 -1.6523434765045006e+00 1.7676741920085632e+00 21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00 21 6.0531811555082471e-01 1.3729063968893083e+00 -2.7923868706589650e+00 22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00 22 1.7600151197582461e+00 3.8208254002861425e-01 2.3799251532831041e+00 23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00 23 -2.5067133471709186e+00 -1.6128262839507992e+00 5.9072667161630799e-01 24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00 24 -4.3247234229563630e-01 2.8558353857286596e+00 -1.5284257874942948e+00 25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00 25 1.9422682067556065e+00 -2.8471459149302958e-01 1.5547858160286778e+00 26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01 26 -1.7355243132931133e+00 -2.6615580136173165e+00 -2.8544328258369955e-01 27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00 27 -6.6046529049546032e-01 3.0880567198108069e+00 -1.1428285831811784e+00 28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00 28 2.5715778047995865e+00 -9.5077350547568862e-01 1.6962019769146084e+00 29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00 29 -1.7484754906688658e+00 -2.1330220551799459e+00 -5.7043877074333793e-01 run_vdwl: 0 run_vdwl: 7.24904956330063 run_coul: 220.048510859325 run_coul: 99.911855870525 run_stress: ! |- run_stress: ! |2- -3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00 1.7268554752664841e+01 1.7311029436658394e+01 7.4057024614157427e+00 -2.3588244888881453e+00 -1.3227628622475972e+01 -1.2896658593010248e+01 run_forces: ! |2 run_forces: ! |2 1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01 1 1.1278716657036829e+00 -2.6258678041342415e-01 1.9538437509672252e-01 2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00 2 -3.9676823681212982e-02 -1.2850233836949423e+00 -6.6803498770516612e-01 3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02 3 -9.4760567468241792e+00 9.6957989045886777e+00 6.2944176336550850e+00 4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01 4 -3.3168171571644096e-02 5.7704850010495169e-03 -1.1426546444723396e-01 5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02 5 -2.5048894068746391e-01 3.0038236609978475e-01 -3.3751199287618265e-02 6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00 6 1.0055350163583444e+01 -1.1431044936813379e+01 -7.3653563187915854e+00 7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00 7 -4.6209803855489368e-03 3.8543231435584174e-01 1.6515226454394019e+00 8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00 8 -6.5234607389721311e-01 2.0255440893673859e+00 9.5127903951105719e-01 9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00 9 7.4452791812005681e-01 -2.7066417590171179e+00 8.1503724100149588e-01 10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01 10 -2.3829098729829035e+01 -2.2599021701791333e+00 -2.6314817812596623e+00 11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01 11 -4.3274368894391779e-01 4.9145021406791028e-01 -2.4945411427223665e-01 12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00 12 1.6980364542766559e+01 1.4489682516099752e+01 -9.6372227483708528e+00 13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01 13 -3.0499236362302704e-02 8.5704383262029168e-03 -8.4575528296466557e-02 14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02 14 -4.8927749265401771e-01 1.7489541546329301e-01 -5.6958241413008877e-02 15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00 15 1.7309877483511280e-01 -8.8541792285525320e-02 -4.8073433757675438e-01 16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00 16 7.7170020069871450e+00 -1.2582802138795630e+01 1.3749590325801609e+01 17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00 17 -1.1014220836499897e+00 2.9517040521006654e+00 -3.0758280750634763e+00 18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00 18 -5.3109684989899320e-02 1.9235656396790723e+00 -3.1515066237287179e+00 19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00 19 9.2467038597949081e-01 -3.0844991584141779e-01 2.4155443336900446e+00 20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00 20 -1.1282027113852207e+00 -1.5870971471270534e+00 1.5624094409756832e+00 21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00 21 6.2530066466767331e-01 1.3012413310446329e+00 -2.7547234320822804e+00 22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00 22 1.8558491629776710e+00 4.4201627758048212e-01 2.3787636307402855e+00 23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00 23 -2.6209180821234201e+00 -1.6054037314698315e+00 5.5158435669485273e-01 24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00 24 -5.0167023518445786e-01 2.8919413595177517e+00 -1.5751546389610793e+00 25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00 25 2.0828183410931089e+00 -2.2433373855840710e-01 1.6879138663646718e+00 26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00 26 -1.7999157459828961e+00 -2.7490806231475635e+00 -3.5718231595876937e-01 27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00 27 -7.1445352480310931e-01 3.1361391652740100e+00 -1.1076521775768413e+00 28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00 28 2.6447579347741770e+00 -9.6083364912278246e-01 1.7125826632673491e+00 29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00 29 -1.7739426085325893e+00 -2.1723928021003038e+00 -6.2214756744651156e-01 ... ...
