Loading unittest/force-styles/tests/kspace-ewald_nozforce.yaml 0 → 100644 +92 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:14:07 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! | boundary p p f post_commands: ! | pair_modify mix arithmetic pair_modify table 0 pair_modify compute no kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab nozforce input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.2206771887658943e-01 8.2092716641334329e-02 0.0000000000000000e+00 2 2.1693903829318817e-01 -2.7927861552229305e-01 0.0000000000000000e+00 3 -3.4431684378643801e-02 -9.3072637218381445e-03 0.0000000000000000e+00 4 1.6297859881038013e-01 2.8852601805448030e-02 0.0000000000000000e+00 5 1.6019985134449477e-01 7.5436361467604754e-02 0.0000000000000000e+00 6 5.6481531228200665e-01 4.1679985765871463e-01 0.0000000000000000e+00 7 -3.4209721978750263e-01 -3.9984396831970670e-01 0.0000000000000000e+00 8 -1.4129044569095472e-01 -6.1689555678793007e-01 0.0000000000000000e+00 9 1.8222478940751916e-01 3.2011243047943372e-01 0.0000000000000000e+00 10 -5.1661247919076315e-02 1.1067475077169277e-01 0.0000000000000000e+00 11 -8.4669875945943968e-02 1.5095743463211175e-01 0.0000000000000000e+00 12 4.5741440577763515e-01 -4.2654712552449048e-01 0.0000000000000000e+00 13 -1.5597032418106432e-01 1.1611461366044702e-01 0.0000000000000000e+00 14 -1.7228226924755827e-01 1.3656996830861831e-01 0.0000000000000000e+00 15 -1.3781820350751567e-01 8.5592039476758322e-02 0.0000000000000000e+00 16 -3.4310225376566400e-01 4.3356489402218990e-01 0.0000000000000000e+00 17 1.3398758000490049e-01 -4.1297852445140776e-01 0.0000000000000000e+00 18 7.3018610540764362e-01 1.5461055670151038e+00 0.0000000000000000e+00 19 -2.5925238656641114e-01 -7.7445922519024368e-01 0.0000000000000000e+00 20 -3.9378990654178680e-01 -7.0329956300491681e-01 0.0000000000000000e+00 21 5.1865366949828340e-01 5.4317145701042313e-01 0.0000000000000000e+00 22 -2.9464392578389154e-01 -1.2315564069397771e-01 0.0000000000000000e+00 23 -2.8787383348123141e-01 -2.9290360518755271e-01 0.0000000000000000e+00 24 6.2598634622894167e-02 1.7443480404415288e+00 0.0000000000000000e+00 25 1.2975379714426077e-01 -7.0440473186448149e-01 0.0000000000000000e+00 26 -2.2233830537492869e-01 -9.7471462858413116e-01 0.0000000000000000e+00 27 -8.5924682160715782e-01 1.6508884428561106e+00 0.0000000000000000e+00 28 5.7108983323284834e-01 -9.1775706639800869e-01 0.0000000000000000e+00 29 4.1169480682986315e-01 -8.0573566099654348e-01 0.0000000000000000e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.0922198207275216e-01 8.3299374769207374e-02 0.0000000000000000e+00 2 2.0313997125119648e-01 -2.8559662507968914e-01 0.0000000000000000e+00 3 -3.4169529669450076e-02 -9.1320476095310878e-03 0.0000000000000000e+00 4 1.6415735470196405e-01 2.7630906100053938e-02 0.0000000000000000e+00 5 1.5801741050662524e-01 7.5219480567487992e-02 0.0000000000000000e+00 6 5.5924732284848488e-01 4.1159692353723032e-01 0.0000000000000000e+00 7 -3.4278065443293276e-01 -4.0379989711671849e-01 0.0000000000000000e+00 8 -1.2932327988973355e-01 -6.1414548453877604e-01 0.0000000000000000e+00 9 1.7224295378348622e-01 3.1583564204538828e-01 0.0000000000000000e+00 10 -5.3287915345397070e-02 1.1165778094386405e-01 0.0000000000000000e+00 11 -8.6512483505532381e-02 1.5455497998789855e-01 0.0000000000000000e+00 12 4.6260824709191073e-01 -4.2658119411285045e-01 0.0000000000000000e+00 13 -1.5764562974893831e-01 1.1682487185077797e-01 0.0000000000000000e+00 14 -1.7358231824085660e-01 1.3774426850511587e-01 0.0000000000000000e+00 15 -1.3804091748748470e-01 8.4301227071595833e-02 0.0000000000000000e+00 16 -3.5428477826991744e-01 4.4004208038718706e-01 0.0000000000000000e+00 17 1.4336979258817731e-01 -4.0685018683212876e-01 0.0000000000000000e+00 18 7.7410627953828881e-01 1.6016860432757520e+00 0.0000000000000000e+00 19 -2.7106489742044282e-01 -7.9223413845691382e-01 0.0000000000000000e+00 20 -4.2043235259953632e-01 -7.3414545899552996e-01 0.0000000000000000e+00 21 5.2066128136749024e-01 4.5609238431952892e-01 0.0000000000000000e+00 22 -2.9124694813290708e-01 -8.0658431270677095e-02 0.0000000000000000e+00 23 -2.8864262412198810e-01 -2.5712303806367826e-01 0.0000000000000000e+00 24 7.6818103390669135e-02 1.6938501771318075e+00 0.0000000000000000e+00 25 1.1774898875879186e-01 -6.8178289845849072e-01 0.0000000000000000e+00 26 -2.2401379838848151e-01 -9.4803798767516445e-01 0.0000000000000000e+00 27 -8.6795336552829527e-01 1.6456749267345261e+00 0.0000000000000000e+00 28 5.7535731007479385e-01 -9.1129108719960294e-01 0.0000000000000000e+00 29 4.1472845895276644e-01 -8.0463259181767532e-01 0.0000000000000000e+00 ... unittest/force-styles/tests/kspace-ewald_slab.yaml 0 → 100644 +92 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:13:06 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! | boundary p p f post_commands: ! | pair_modify mix arithmetic pair_modify table 0 pair_modify compute no kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab 3.0 input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01 2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01 3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02 4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02 5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01 6 5.6482815940123376e-01 4.1388410715112561e-01 2.8179415394244917e-01 7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01 8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01 9 2.0036414047167639e-01 3.1834021781947897e-01 6.2895476343064571e-01 10 -4.8718325250782540e-02 1.0867974111969349e-01 1.1812338716397977e-01 11 -8.1947442204853740e-02 1.4701736521312425e-01 1.3219906208471702e-01 12 4.4443345101739523e-01 -4.1951797407500613e-01 -4.8455970153751715e-01 13 -1.5091465015529718e-01 1.1319749135622954e-01 1.9844251818681755e-01 14 -1.6824697215186588e-01 1.3301143412013644e-01 1.8777190897285814e-01 15 -1.3378178085909101e-01 8.5124374218749618e-02 1.5833739770846003e-01 16 -3.1204295604225468e-01 4.1843152851912041e-01 1.4963263649359766e+00 17 8.5511143393385391e-02 -3.9838711770989677e-01 -1.7490848000302388e+00 18 6.9767841561183264e-01 1.4639305171423875e+00 -3.0981283271233360e+00 19 -2.6697437980225314e-01 -7.2857256379977620e-01 1.6659099083426288e+00 20 -3.5571914072318572e-01 -6.3987749489841428e-01 1.5765048845575460e+00 21 4.4008649447955778e-01 6.1604386171178460e-01 -2.6905997408022140e+00 22 -2.3908793489681074e-01 -1.7899897276005095e-01 1.3460104136165247e+00 23 -2.4624199934626004e-01 -3.2941875813690191e-01 1.3107547628013068e+00 24 -3.9796432380874887e-02 1.6972667611172640e+00 -1.9461999021646923e+00 25 1.8342452954779850e-01 -6.8606343405120163e-01 1.0350282338917181e+00 26 -1.8860502022248327e-01 -9.6009532237242456e-01 9.2299303243823538e-01 27 -8.8701614364017456e-01 1.6758866889894808e+00 -2.3733465293128266e+00 28 5.6438686171708552e-01 -9.2660913774932463e-01 1.2668162312477351e+00 29 4.4235048312594993e-01 -8.2039621530239382e-01 1.1596423894562287e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.1961230445122764e-01 7.3575054602555187e-02 -5.8782096428192632e-01 2 2.0737787805944638e-01 -2.7767027752058837e-01 4.0659266771773472e-01 3 -3.4157183789806395e-02 -9.2872029558395599e-03 -1.3999532798838633e-02 4 1.6119110046521443e-01 2.8213855094480825e-02 7.5084865228924047e-02 5 1.6033190269875908e-01 7.6208487852502046e-02 1.1132609100506854e-01 6 5.5816641477874607e-01 4.0764127470290545e-01 2.0735398759101753e-01 7 -3.2378703810724269e-01 -3.9319841391731630e-01 -5.2600192619734398e-01 8 -1.4329109288808964e-01 -6.0719216040848112e-01 -4.7011357224994710e-01 9 1.8940418938467887e-01 3.1356657181921910e-01 5.8144817743273647e-01 10 -5.0661801622413370e-02 1.0963746206085294e-01 1.0771935003720641e-01 11 -8.4219594563415601e-02 1.5068732481535566e-01 1.2086035128812209e-01 12 4.5058066316352680e-01 -4.1965300997537580e-01 -4.4232729500288048e-01 13 -1.5285664247459638e-01 1.1407805589048045e-01 1.8500838861223956e-01 14 -1.6987452549004867e-01 1.3423386493466799e-01 1.7560310176136040e-01 15 -1.3422814848275488e-01 8.3779612871949335e-02 1.4301817966786870e-01 16 -3.2542370126003872e-01 4.2440677047308406e-01 1.4335299477840748e+00 17 9.6856707559469610e-02 -3.9089156801277541e-01 -1.6845244027602280e+00 18 7.4327290959697911e-01 1.5227435820791153e+00 -2.9781652275623647e+00 19 -2.7839567210225469e-01 -7.4881016624168151e-01 1.6126171023084344e+00 20 -3.8359735553826746e-01 -6.7326569047148088e-01 1.5161210715596880e+00 21 4.4499838541358216e-01 5.2614861393462908e-01 -2.5742849592390571e+00 22 -2.3781939875175795e-01 -1.3417062095022572e-01 1.2921387941874185e+00 23 -2.4865386687420440e-01 -2.9204348870999131e-01 1.2536524910607787e+00 24 -2.7009830231122915e-02 1.6399415444568417e+00 -1.8553269783213893e+00 25 1.7085514123353013e-01 -6.6072824112130302e-01 9.8605585674205232e-01 26 -1.8797937383041033e-01 -9.2896608996524477e-01 8.7828261535355356e-01 27 -8.9321057146686433e-01 1.6735627941182389e+00 -2.2616319987044329e+00 28 5.6823371983147408e-01 -9.2136775625072376e-01 1.2081850450570102e+00 29 4.4350908973911252e-01 -8.2118018320585484e-01 1.0995987727231249e+00 ... unittest/force-styles/tests/kspace-pppm_nozforce.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:24:33 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace pppm pre_commands: ! | boundary p p f post_commands: ! | pair_modify compute no kspace_style pppm 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab nozforce input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.2239274535568314e-01 8.2051545744881466e-02 0.0000000000000000e+00 2 2.1712968366442176e-01 -2.7928074334318026e-01 0.0000000000000000e+00 3 -3.4442019165638028e-02 -9.3084265599194874e-03 0.0000000000000000e+00 4 1.6298334373562443e-01 2.8852998088186425e-02 0.0000000000000000e+00 5 1.6024289196964533e-01 7.5428818157230709e-02 0.0000000000000000e+00 6 5.6503043686117405e-01 4.1669523647698320e-01 0.0000000000000000e+00 7 -3.4224573570118516e-01 -3.9969025602522534e-01 0.0000000000000000e+00 8 -1.4133104801408738e-01 -6.1685378954692482e-01 0.0000000000000000e+00 9 1.8219762821810317e-01 3.2009822401929577e-01 0.0000000000000000e+00 10 -5.1688860353236589e-02 1.1069131959908671e-01 0.0000000000000000e+00 11 -8.4689878918105269e-02 1.5099315110947911e-01 0.0000000000000000e+00 12 4.5754413540574290e-01 -4.2644798683690410e-01 0.0000000000000000e+00 13 -1.5596780753830558e-01 1.1607584778590280e-01 0.0000000000000000e+00 14 -1.7231427615749528e-01 1.3653099035839830e-01 0.0000000000000000e+00 15 -1.3787738509698347e-01 8.5569383216123673e-02 0.0000000000000000e+00 16 -3.4322564010548312e-01 4.3371633953160166e-01 0.0000000000000000e+00 17 1.3414272886699793e-01 -4.1322529572771644e-01 0.0000000000000000e+00 18 7.3073447759345089e-01 1.5456517688814524e+00 0.0000000000000000e+00 19 -2.5943625025418654e-01 -7.7424664728587522e-01 0.0000000000000000e+00 20 -3.9409193260988501e-01 -7.0311103001458264e-01 0.0000000000000000e+00 21 5.1856078926614546e-01 5.4286369838352699e-01 0.0000000000000000e+00 22 -2.9453203152655405e-01 -1.2298517567747463e-01 0.0000000000000000e+00 23 -2.8798525475710529e-01 -2.9277384277527774e-01 0.0000000000000000e+00 24 6.2753212217437501e-02 1.7443957830145815e+00 0.0000000000000000e+00 25 1.2986161832727383e-01 -7.0443921770565177e-01 0.0000000000000000e+00 26 -2.2254044464386455e-01 -9.7470640011041609e-01 0.0000000000000000e+00 27 -8.5917998510192983e-01 1.6512375326941557e+00 0.0000000000000000e+00 28 5.7118802253451917e-01 -9.1790362039827855e-01 0.0000000000000000e+00 29 4.1157232663919069e-01 -8.0588020505345637e-01 0.0000000000000000e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.0954907726477938e-01 8.3266274086806424e-02 0.0000000000000000e+00 2 2.0332862442923574e-01 -2.8560926630911393e-01 0.0000000000000000e+00 3 -3.4180100439200709e-02 -9.1333128910097757e-03 0.0000000000000000e+00 4 1.6416273635882703e-01 2.7631304876496857e-02 0.0000000000000000e+00 5 1.5806172624970691e-01 7.5212624428037639e-02 0.0000000000000000e+00 6 5.5946099238073066e-01 4.1150228804962435e-01 0.0000000000000000e+00 7 -3.4292666609060812e-01 -4.0365422819208752e-01 0.0000000000000000e+00 8 -1.2935715162980371e-01 -6.1411220397702304e-01 0.0000000000000000e+00 9 1.7221009231114509e-01 3.1582795971570582e-01 0.0000000000000000e+00 10 -5.3316283432011259e-02 1.1167476867088882e-01 0.0000000000000000e+00 11 -8.6533198364341299e-02 1.5459024385220929e-01 0.0000000000000000e+00 12 4.6273802703029476e-01 -4.2648610299718331e-01 0.0000000000000000e+00 13 -1.5764223135321295e-01 1.1678705787372101e-01 0.0000000000000000e+00 14 -1.7361459296268739e-01 1.3770681956928760e-01 0.0000000000000000e+00 15 -1.3810098450786729e-01 8.4279550007386225e-02 0.0000000000000000e+00 16 -3.5440964031504807e-01 4.4019245309368626e-01 0.0000000000000000e+00 17 1.4352828836775777e-01 -4.0709487891749191e-01 0.0000000000000000e+00 18 7.7465198064383789e-01 1.6012407184552440e+00 0.0000000000000000e+00 19 -2.7124771942286441e-01 -7.9202301391814001e-01 0.0000000000000000e+00 20 -4.2073039292256903e-01 -7.3396062844822219e-01 0.0000000000000000e+00 21 5.2055303834890487e-01 4.5578891562948592e-01 0.0000000000000000e+00 22 -2.9112480004984048e-01 -8.0490171289320595e-02 0.0000000000000000e+00 23 -2.8874806785341345e-01 -2.5699483797836481e-01 0.0000000000000000e+00 24 7.6980429336623218e-02 1.6939065179875408e+00 0.0000000000000000e+00 25 1.1784596545050058e-01 -6.8182668665977952e-01 0.0000000000000000e+00 26 -2.2421345945684157e-01 -9.4803070477566309e-01 0.0000000000000000e+00 27 -8.6789609111614596e-01 1.6460227641663672e+00 0.0000000000000000e+00 28 5.7545985907402075e-01 -9.1143688682325297e-01 0.0000000000000000e+00 29 4.1460869719965082e-01 -8.0477733728583611e-01 0.0000000000000000e+00 ... unittest/force-styles/tests/kspace-pppm_slab.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:24:38 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace pppm pre_commands: ! | boundary p p f post_commands: ! | pair_modify compute no kspace_style pppm 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab 3.0 input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.3380089109820561e-01 7.2155327343076003e-02 -6.4995839884901041e-01 2 2.2185875322484680e-01 -2.7128145328928288e-01 4.4430819530383792e-01 3 -3.4467324963324927e-02 -9.4865187299486200e-03 -1.6672239517974551e-02 4 1.6001651340716752e-01 2.9558378059627823e-02 8.5693214116608518e-02 5 1.6275100459619232e-01 7.6584006595777354e-02 1.2426528547390091e-01 6 5.6490439308440110e-01 4.1320657922974241e-01 2.7969819009892993e-01 7 -3.2367295633243265e-01 -3.8927137728925648e-01 -5.8776997741605808e-01 8 -1.5718470301667112e-01 -6.1033502770849668e-01 -5.4107853000878603e-01 9 2.0039925806920936e-01 3.1831970411992333e-01 6.2952234063424251e-01 10 -4.8738273906586992e-02 1.0865586922557076e-01 1.1775613894975115e-01 11 -8.2016811808923964e-02 1.4705711427078272e-01 1.3222050669232832e-01 12 4.4462097407419726e-01 -4.1918666631706625e-01 -4.8442606160131380e-01 13 -1.5093249187778054e-01 1.1313415612898116e-01 1.9846286553786163e-01 14 -1.6836223571387490e-01 1.3293343676637576e-01 1.8754446270275082e-01 15 -1.3379188301418798e-01 8.5032543358977100e-02 1.5811485446172857e-01 16 -3.1188777394243405e-01 4.1810936604072857e-01 1.4965062866755092e+00 17 8.5493835186739420e-02 -3.9854229885979447e-01 -1.7493312561847554e+00 18 6.9867589966244481e-01 1.4639420783061876e+00 -3.0965163500459525e+00 19 -2.6716338145739799e-01 -7.2846039701536602e-01 1.6650917698795229e+00 20 -3.5626553189229609e-01 -6.3995561812940094e-01 1.5756477837397369e+00 21 4.4025893611471584e-01 6.1567027909101457e-01 -2.6895268769090324e+00 22 -2.3889778528890587e-01 -1.7883117923219155e-01 1.3448477070501001e+00 23 -2.4658613617888409e-01 -3.2932960799757210e-01 1.3101915149971659e+00 24 -3.9382183770453862e-02 1.6979935777765853e+00 -1.9453129091460315e+00 25 1.8341768936664590e-01 -6.8620803816262377e-01 1.0348790372420780e+00 26 -1.8898331950766731e-01 -9.6045905422358080e-01 9.2263060162261723e-01 27 -8.8703295030819751e-01 1.6763273768328995e+00 -2.3730343634314357e+00 28 5.6447523083760187e-01 -9.2688575759254921e-01 1.2664350211061197e+00 29 4.4229414645406306e-01 -8.2044679859911973e-01 1.1598111868255623e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.1980382702370276e-01 7.3258075304451956e-02 -5.8884448723158389e-01 2 2.0758813947304111e-01 -2.7757108805185410e-01 4.0635600067945321e-01 3 -3.4162269342231516e-02 -9.2810719986610134e-03 -1.3960803397804172e-02 4 1.6111410168417928e-01 2.8178491439087572e-02 7.4872176103915430e-02 5 1.6027339196041890e-01 7.6270070662830550e-02 1.1158329890147675e-01 6 5.5824056669963773e-01 4.0698687751960405e-01 2.0526733430432356e-01 7 -3.2398437786476353e-01 -3.9262045586651578e-01 -5.2466373103793285e-01 8 -1.4349016762576552e-01 -6.0681600869661745e-01 -4.6778484753127247e-01 9 1.8943028615740204e-01 3.1355946051200367e-01 5.8202255534962255e-01 10 -5.0682328587717741e-02 1.0961451557690000e-01 1.0735294596712240e-01 11 -8.4288978483479590e-02 1.5072850462851256e-01 1.2088127897329901e-01 12 4.5076807790973977e-01 -4.1932945491541757e-01 -4.4219745743275551e-01 13 -1.5287203679376454e-01 1.1401561919320395e-01 1.8502790735060520e-01 14 -1.6998846314430652e-01 1.3415927884910950e-01 1.7537521527696448e-01 15 -1.3423922829745591e-01 8.3691443402437365e-02 1.4278856303472770e-01 16 -3.2526936190980171e-01 4.2408124226172134e-01 1.4337375304794979e+00 17 9.6846304115079843e-02 -3.9104740733329563e-01 -1.6848062309194085e+00 18 7.4425878177027538e-01 1.5227615755558004e+00 -2.9766061468893517e+00 19 -2.7858940546526562e-01 -7.4870903686235446e-01 1.6118351494098533e+00 20 -3.8413421032359651e-01 -6.7334443114621845e-01 1.5152763453466962e+00 21 4.4515061502690262e-01 5.2577042821115849e-01 -2.5732230168224519e+00 22 -2.3762513779500216e-01 -1.3400179724368511e-01 1.2909924316971939e+00 23 -2.4898516961698239e-01 -2.9194672275828559e-01 1.2530985642393218e+00 24 -2.6593815203818413e-02 1.6406769074122960e+00 -1.8544569335844177e+00 25 1.7083608172105313e-01 -6.6089022431384736e-01 9.8590534016646236e-01 26 -1.8834656537880107e-01 -9.2932512613827800e-01 8.7793044793919206e-01 27 -8.9324096844002610e-01 1.6739957225114674e+00 -2.2613266808654351e+00 28 5.6833293449309008e-01 -9.2164016708225627e-01 1.2078156319956979e+00 29 4.4345703028566219e-01 -8.2122522063329662e-01 1.0997516184969873e+00 ... unittest/force-styles/tests/kspace-pppm_stagger.yaml 0 → 100644 +88 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/kspace-ewald_nozforce.yaml 0 → 100644 +92 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:14:07 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! | boundary p p f post_commands: ! | pair_modify mix arithmetic pair_modify table 0 pair_modify compute no kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab nozforce input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.2206771887658943e-01 8.2092716641334329e-02 0.0000000000000000e+00 2 2.1693903829318817e-01 -2.7927861552229305e-01 0.0000000000000000e+00 3 -3.4431684378643801e-02 -9.3072637218381445e-03 0.0000000000000000e+00 4 1.6297859881038013e-01 2.8852601805448030e-02 0.0000000000000000e+00 5 1.6019985134449477e-01 7.5436361467604754e-02 0.0000000000000000e+00 6 5.6481531228200665e-01 4.1679985765871463e-01 0.0000000000000000e+00 7 -3.4209721978750263e-01 -3.9984396831970670e-01 0.0000000000000000e+00 8 -1.4129044569095472e-01 -6.1689555678793007e-01 0.0000000000000000e+00 9 1.8222478940751916e-01 3.2011243047943372e-01 0.0000000000000000e+00 10 -5.1661247919076315e-02 1.1067475077169277e-01 0.0000000000000000e+00 11 -8.4669875945943968e-02 1.5095743463211175e-01 0.0000000000000000e+00 12 4.5741440577763515e-01 -4.2654712552449048e-01 0.0000000000000000e+00 13 -1.5597032418106432e-01 1.1611461366044702e-01 0.0000000000000000e+00 14 -1.7228226924755827e-01 1.3656996830861831e-01 0.0000000000000000e+00 15 -1.3781820350751567e-01 8.5592039476758322e-02 0.0000000000000000e+00 16 -3.4310225376566400e-01 4.3356489402218990e-01 0.0000000000000000e+00 17 1.3398758000490049e-01 -4.1297852445140776e-01 0.0000000000000000e+00 18 7.3018610540764362e-01 1.5461055670151038e+00 0.0000000000000000e+00 19 -2.5925238656641114e-01 -7.7445922519024368e-01 0.0000000000000000e+00 20 -3.9378990654178680e-01 -7.0329956300491681e-01 0.0000000000000000e+00 21 5.1865366949828340e-01 5.4317145701042313e-01 0.0000000000000000e+00 22 -2.9464392578389154e-01 -1.2315564069397771e-01 0.0000000000000000e+00 23 -2.8787383348123141e-01 -2.9290360518755271e-01 0.0000000000000000e+00 24 6.2598634622894167e-02 1.7443480404415288e+00 0.0000000000000000e+00 25 1.2975379714426077e-01 -7.0440473186448149e-01 0.0000000000000000e+00 26 -2.2233830537492869e-01 -9.7471462858413116e-01 0.0000000000000000e+00 27 -8.5924682160715782e-01 1.6508884428561106e+00 0.0000000000000000e+00 28 5.7108983323284834e-01 -9.1775706639800869e-01 0.0000000000000000e+00 29 4.1169480682986315e-01 -8.0573566099654348e-01 0.0000000000000000e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.0922198207275216e-01 8.3299374769207374e-02 0.0000000000000000e+00 2 2.0313997125119648e-01 -2.8559662507968914e-01 0.0000000000000000e+00 3 -3.4169529669450076e-02 -9.1320476095310878e-03 0.0000000000000000e+00 4 1.6415735470196405e-01 2.7630906100053938e-02 0.0000000000000000e+00 5 1.5801741050662524e-01 7.5219480567487992e-02 0.0000000000000000e+00 6 5.5924732284848488e-01 4.1159692353723032e-01 0.0000000000000000e+00 7 -3.4278065443293276e-01 -4.0379989711671849e-01 0.0000000000000000e+00 8 -1.2932327988973355e-01 -6.1414548453877604e-01 0.0000000000000000e+00 9 1.7224295378348622e-01 3.1583564204538828e-01 0.0000000000000000e+00 10 -5.3287915345397070e-02 1.1165778094386405e-01 0.0000000000000000e+00 11 -8.6512483505532381e-02 1.5455497998789855e-01 0.0000000000000000e+00 12 4.6260824709191073e-01 -4.2658119411285045e-01 0.0000000000000000e+00 13 -1.5764562974893831e-01 1.1682487185077797e-01 0.0000000000000000e+00 14 -1.7358231824085660e-01 1.3774426850511587e-01 0.0000000000000000e+00 15 -1.3804091748748470e-01 8.4301227071595833e-02 0.0000000000000000e+00 16 -3.5428477826991744e-01 4.4004208038718706e-01 0.0000000000000000e+00 17 1.4336979258817731e-01 -4.0685018683212876e-01 0.0000000000000000e+00 18 7.7410627953828881e-01 1.6016860432757520e+00 0.0000000000000000e+00 19 -2.7106489742044282e-01 -7.9223413845691382e-01 0.0000000000000000e+00 20 -4.2043235259953632e-01 -7.3414545899552996e-01 0.0000000000000000e+00 21 5.2066128136749024e-01 4.5609238431952892e-01 0.0000000000000000e+00 22 -2.9124694813290708e-01 -8.0658431270677095e-02 0.0000000000000000e+00 23 -2.8864262412198810e-01 -2.5712303806367826e-01 0.0000000000000000e+00 24 7.6818103390669135e-02 1.6938501771318075e+00 0.0000000000000000e+00 25 1.1774898875879186e-01 -6.8178289845849072e-01 0.0000000000000000e+00 26 -2.2401379838848151e-01 -9.4803798767516445e-01 0.0000000000000000e+00 27 -8.6795336552829527e-01 1.6456749267345261e+00 0.0000000000000000e+00 28 5.7535731007479385e-01 -9.1129108719960294e-01 0.0000000000000000e+00 29 4.1472845895276644e-01 -8.0463259181767532e-01 0.0000000000000000e+00 ...
unittest/force-styles/tests/kspace-ewald_slab.yaml 0 → 100644 +92 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:13:06 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace ewald pre_commands: ! | boundary p p f post_commands: ! | pair_modify mix arithmetic pair_modify table 0 pair_modify compute no kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab 3.0 input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01 2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01 3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02 4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02 5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01 6 5.6482815940123376e-01 4.1388410715112561e-01 2.8179415394244917e-01 7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01 8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01 9 2.0036414047167639e-01 3.1834021781947897e-01 6.2895476343064571e-01 10 -4.8718325250782540e-02 1.0867974111969349e-01 1.1812338716397977e-01 11 -8.1947442204853740e-02 1.4701736521312425e-01 1.3219906208471702e-01 12 4.4443345101739523e-01 -4.1951797407500613e-01 -4.8455970153751715e-01 13 -1.5091465015529718e-01 1.1319749135622954e-01 1.9844251818681755e-01 14 -1.6824697215186588e-01 1.3301143412013644e-01 1.8777190897285814e-01 15 -1.3378178085909101e-01 8.5124374218749618e-02 1.5833739770846003e-01 16 -3.1204295604225468e-01 4.1843152851912041e-01 1.4963263649359766e+00 17 8.5511143393385391e-02 -3.9838711770989677e-01 -1.7490848000302388e+00 18 6.9767841561183264e-01 1.4639305171423875e+00 -3.0981283271233360e+00 19 -2.6697437980225314e-01 -7.2857256379977620e-01 1.6659099083426288e+00 20 -3.5571914072318572e-01 -6.3987749489841428e-01 1.5765048845575460e+00 21 4.4008649447955778e-01 6.1604386171178460e-01 -2.6905997408022140e+00 22 -2.3908793489681074e-01 -1.7899897276005095e-01 1.3460104136165247e+00 23 -2.4624199934626004e-01 -3.2941875813690191e-01 1.3107547628013068e+00 24 -3.9796432380874887e-02 1.6972667611172640e+00 -1.9461999021646923e+00 25 1.8342452954779850e-01 -6.8606343405120163e-01 1.0350282338917181e+00 26 -1.8860502022248327e-01 -9.6009532237242456e-01 9.2299303243823538e-01 27 -8.8701614364017456e-01 1.6758866889894808e+00 -2.3733465293128266e+00 28 5.6438686171708552e-01 -9.2660913774932463e-01 1.2668162312477351e+00 29 4.4235048312594993e-01 -8.2039621530239382e-01 1.1596423894562287e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.1961230445122764e-01 7.3575054602555187e-02 -5.8782096428192632e-01 2 2.0737787805944638e-01 -2.7767027752058837e-01 4.0659266771773472e-01 3 -3.4157183789806395e-02 -9.2872029558395599e-03 -1.3999532798838633e-02 4 1.6119110046521443e-01 2.8213855094480825e-02 7.5084865228924047e-02 5 1.6033190269875908e-01 7.6208487852502046e-02 1.1132609100506854e-01 6 5.5816641477874607e-01 4.0764127470290545e-01 2.0735398759101753e-01 7 -3.2378703810724269e-01 -3.9319841391731630e-01 -5.2600192619734398e-01 8 -1.4329109288808964e-01 -6.0719216040848112e-01 -4.7011357224994710e-01 9 1.8940418938467887e-01 3.1356657181921910e-01 5.8144817743273647e-01 10 -5.0661801622413370e-02 1.0963746206085294e-01 1.0771935003720641e-01 11 -8.4219594563415601e-02 1.5068732481535566e-01 1.2086035128812209e-01 12 4.5058066316352680e-01 -4.1965300997537580e-01 -4.4232729500288048e-01 13 -1.5285664247459638e-01 1.1407805589048045e-01 1.8500838861223956e-01 14 -1.6987452549004867e-01 1.3423386493466799e-01 1.7560310176136040e-01 15 -1.3422814848275488e-01 8.3779612871949335e-02 1.4301817966786870e-01 16 -3.2542370126003872e-01 4.2440677047308406e-01 1.4335299477840748e+00 17 9.6856707559469610e-02 -3.9089156801277541e-01 -1.6845244027602280e+00 18 7.4327290959697911e-01 1.5227435820791153e+00 -2.9781652275623647e+00 19 -2.7839567210225469e-01 -7.4881016624168151e-01 1.6126171023084344e+00 20 -3.8359735553826746e-01 -6.7326569047148088e-01 1.5161210715596880e+00 21 4.4499838541358216e-01 5.2614861393462908e-01 -2.5742849592390571e+00 22 -2.3781939875175795e-01 -1.3417062095022572e-01 1.2921387941874185e+00 23 -2.4865386687420440e-01 -2.9204348870999131e-01 1.2536524910607787e+00 24 -2.7009830231122915e-02 1.6399415444568417e+00 -1.8553269783213893e+00 25 1.7085514123353013e-01 -6.6072824112130302e-01 9.8605585674205232e-01 26 -1.8797937383041033e-01 -9.2896608996524477e-01 8.7828261535355356e-01 27 -8.9321057146686433e-01 1.6735627941182389e+00 -2.2616319987044329e+00 28 5.6823371983147408e-01 -9.2136775625072376e-01 1.2081850450570102e+00 29 4.4350908973911252e-01 -8.2118018320585484e-01 1.0995987727231249e+00 ...
unittest/force-styles/tests/kspace-pppm_nozforce.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:24:33 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace pppm pre_commands: ! | boundary p p f post_commands: ! | pair_modify compute no kspace_style pppm 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab nozforce input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.2239274535568314e-01 8.2051545744881466e-02 0.0000000000000000e+00 2 2.1712968366442176e-01 -2.7928074334318026e-01 0.0000000000000000e+00 3 -3.4442019165638028e-02 -9.3084265599194874e-03 0.0000000000000000e+00 4 1.6298334373562443e-01 2.8852998088186425e-02 0.0000000000000000e+00 5 1.6024289196964533e-01 7.5428818157230709e-02 0.0000000000000000e+00 6 5.6503043686117405e-01 4.1669523647698320e-01 0.0000000000000000e+00 7 -3.4224573570118516e-01 -3.9969025602522534e-01 0.0000000000000000e+00 8 -1.4133104801408738e-01 -6.1685378954692482e-01 0.0000000000000000e+00 9 1.8219762821810317e-01 3.2009822401929577e-01 0.0000000000000000e+00 10 -5.1688860353236589e-02 1.1069131959908671e-01 0.0000000000000000e+00 11 -8.4689878918105269e-02 1.5099315110947911e-01 0.0000000000000000e+00 12 4.5754413540574290e-01 -4.2644798683690410e-01 0.0000000000000000e+00 13 -1.5596780753830558e-01 1.1607584778590280e-01 0.0000000000000000e+00 14 -1.7231427615749528e-01 1.3653099035839830e-01 0.0000000000000000e+00 15 -1.3787738509698347e-01 8.5569383216123673e-02 0.0000000000000000e+00 16 -3.4322564010548312e-01 4.3371633953160166e-01 0.0000000000000000e+00 17 1.3414272886699793e-01 -4.1322529572771644e-01 0.0000000000000000e+00 18 7.3073447759345089e-01 1.5456517688814524e+00 0.0000000000000000e+00 19 -2.5943625025418654e-01 -7.7424664728587522e-01 0.0000000000000000e+00 20 -3.9409193260988501e-01 -7.0311103001458264e-01 0.0000000000000000e+00 21 5.1856078926614546e-01 5.4286369838352699e-01 0.0000000000000000e+00 22 -2.9453203152655405e-01 -1.2298517567747463e-01 0.0000000000000000e+00 23 -2.8798525475710529e-01 -2.9277384277527774e-01 0.0000000000000000e+00 24 6.2753212217437501e-02 1.7443957830145815e+00 0.0000000000000000e+00 25 1.2986161832727383e-01 -7.0443921770565177e-01 0.0000000000000000e+00 26 -2.2254044464386455e-01 -9.7470640011041609e-01 0.0000000000000000e+00 27 -8.5917998510192983e-01 1.6512375326941557e+00 0.0000000000000000e+00 28 5.7118802253451917e-01 -9.1790362039827855e-01 0.0000000000000000e+00 29 4.1157232663919069e-01 -8.0588020505345637e-01 0.0000000000000000e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.0954907726477938e-01 8.3266274086806424e-02 0.0000000000000000e+00 2 2.0332862442923574e-01 -2.8560926630911393e-01 0.0000000000000000e+00 3 -3.4180100439200709e-02 -9.1333128910097757e-03 0.0000000000000000e+00 4 1.6416273635882703e-01 2.7631304876496857e-02 0.0000000000000000e+00 5 1.5806172624970691e-01 7.5212624428037639e-02 0.0000000000000000e+00 6 5.5946099238073066e-01 4.1150228804962435e-01 0.0000000000000000e+00 7 -3.4292666609060812e-01 -4.0365422819208752e-01 0.0000000000000000e+00 8 -1.2935715162980371e-01 -6.1411220397702304e-01 0.0000000000000000e+00 9 1.7221009231114509e-01 3.1582795971570582e-01 0.0000000000000000e+00 10 -5.3316283432011259e-02 1.1167476867088882e-01 0.0000000000000000e+00 11 -8.6533198364341299e-02 1.5459024385220929e-01 0.0000000000000000e+00 12 4.6273802703029476e-01 -4.2648610299718331e-01 0.0000000000000000e+00 13 -1.5764223135321295e-01 1.1678705787372101e-01 0.0000000000000000e+00 14 -1.7361459296268739e-01 1.3770681956928760e-01 0.0000000000000000e+00 15 -1.3810098450786729e-01 8.4279550007386225e-02 0.0000000000000000e+00 16 -3.5440964031504807e-01 4.4019245309368626e-01 0.0000000000000000e+00 17 1.4352828836775777e-01 -4.0709487891749191e-01 0.0000000000000000e+00 18 7.7465198064383789e-01 1.6012407184552440e+00 0.0000000000000000e+00 19 -2.7124771942286441e-01 -7.9202301391814001e-01 0.0000000000000000e+00 20 -4.2073039292256903e-01 -7.3396062844822219e-01 0.0000000000000000e+00 21 5.2055303834890487e-01 4.5578891562948592e-01 0.0000000000000000e+00 22 -2.9112480004984048e-01 -8.0490171289320595e-02 0.0000000000000000e+00 23 -2.8874806785341345e-01 -2.5699483797836481e-01 0.0000000000000000e+00 24 7.6980429336623218e-02 1.6939065179875408e+00 0.0000000000000000e+00 25 1.1784596545050058e-01 -6.8182668665977952e-01 0.0000000000000000e+00 26 -2.2421345945684157e-01 -9.4803070477566309e-01 0.0000000000000000e+00 27 -8.6789609111614596e-01 1.6460227641663672e+00 0.0000000000000000e+00 28 5.7545985907402075e-01 -9.1143688682325297e-01 0.0000000000000000e+00 29 4.1460869719965082e-01 -8.0477733728583611e-01 0.0000000000000000e+00 ...
unittest/force-styles/tests/kspace-pppm_slab.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Mon Aug 3 23:24:38 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long kspace pppm pre_commands: ! | boundary p p f post_commands: ! | pair_modify compute no kspace_style pppm 1.0e-6 kspace_modify gewald 0.3 kspace_modify slab 3.0 input_file: in.fourmol pair_style: coul/long 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: 0 init_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 init_forces: ! |2 1 -5.3380089109820561e-01 7.2155327343076003e-02 -6.4995839884901041e-01 2 2.2185875322484680e-01 -2.7128145328928288e-01 4.4430819530383792e-01 3 -3.4467324963324927e-02 -9.4865187299486200e-03 -1.6672239517974551e-02 4 1.6001651340716752e-01 2.9558378059627823e-02 8.5693214116608518e-02 5 1.6275100459619232e-01 7.6584006595777354e-02 1.2426528547390091e-01 6 5.6490439308440110e-01 4.1320657922974241e-01 2.7969819009892993e-01 7 -3.2367295633243265e-01 -3.8927137728925648e-01 -5.8776997741605808e-01 8 -1.5718470301667112e-01 -6.1033502770849668e-01 -5.4107853000878603e-01 9 2.0039925806920936e-01 3.1831970411992333e-01 6.2952234063424251e-01 10 -4.8738273906586992e-02 1.0865586922557076e-01 1.1775613894975115e-01 11 -8.2016811808923964e-02 1.4705711427078272e-01 1.3222050669232832e-01 12 4.4462097407419726e-01 -4.1918666631706625e-01 -4.8442606160131380e-01 13 -1.5093249187778054e-01 1.1313415612898116e-01 1.9846286553786163e-01 14 -1.6836223571387490e-01 1.3293343676637576e-01 1.8754446270275082e-01 15 -1.3379188301418798e-01 8.5032543358977100e-02 1.5811485446172857e-01 16 -3.1188777394243405e-01 4.1810936604072857e-01 1.4965062866755092e+00 17 8.5493835186739420e-02 -3.9854229885979447e-01 -1.7493312561847554e+00 18 6.9867589966244481e-01 1.4639420783061876e+00 -3.0965163500459525e+00 19 -2.6716338145739799e-01 -7.2846039701536602e-01 1.6650917698795229e+00 20 -3.5626553189229609e-01 -6.3995561812940094e-01 1.5756477837397369e+00 21 4.4025893611471584e-01 6.1567027909101457e-01 -2.6895268769090324e+00 22 -2.3889778528890587e-01 -1.7883117923219155e-01 1.3448477070501001e+00 23 -2.4658613617888409e-01 -3.2932960799757210e-01 1.3101915149971659e+00 24 -3.9382183770453862e-02 1.6979935777765853e+00 -1.9453129091460315e+00 25 1.8341768936664590e-01 -6.8620803816262377e-01 1.0348790372420780e+00 26 -1.8898331950766731e-01 -9.6045905422358080e-01 9.2263060162261723e-01 27 -8.8703295030819751e-01 1.6763273768328995e+00 -2.3730343634314357e+00 28 5.6447523083760187e-01 -9.2688575759254921e-01 1.2664350211061197e+00 29 4.4229414645406306e-01 -8.2044679859911973e-01 1.1598111868255623e+00 run_vdwl: 0 run_coul: 0 run_stress: ! |2- 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 run_forces: ! |2 1 -5.1980382702370276e-01 7.3258075304451956e-02 -5.8884448723158389e-01 2 2.0758813947304111e-01 -2.7757108805185410e-01 4.0635600067945321e-01 3 -3.4162269342231516e-02 -9.2810719986610134e-03 -1.3960803397804172e-02 4 1.6111410168417928e-01 2.8178491439087572e-02 7.4872176103915430e-02 5 1.6027339196041890e-01 7.6270070662830550e-02 1.1158329890147675e-01 6 5.5824056669963773e-01 4.0698687751960405e-01 2.0526733430432356e-01 7 -3.2398437786476353e-01 -3.9262045586651578e-01 -5.2466373103793285e-01 8 -1.4349016762576552e-01 -6.0681600869661745e-01 -4.6778484753127247e-01 9 1.8943028615740204e-01 3.1355946051200367e-01 5.8202255534962255e-01 10 -5.0682328587717741e-02 1.0961451557690000e-01 1.0735294596712240e-01 11 -8.4288978483479590e-02 1.5072850462851256e-01 1.2088127897329901e-01 12 4.5076807790973977e-01 -4.1932945491541757e-01 -4.4219745743275551e-01 13 -1.5287203679376454e-01 1.1401561919320395e-01 1.8502790735060520e-01 14 -1.6998846314430652e-01 1.3415927884910950e-01 1.7537521527696448e-01 15 -1.3423922829745591e-01 8.3691443402437365e-02 1.4278856303472770e-01 16 -3.2526936190980171e-01 4.2408124226172134e-01 1.4337375304794979e+00 17 9.6846304115079843e-02 -3.9104740733329563e-01 -1.6848062309194085e+00 18 7.4425878177027538e-01 1.5227615755558004e+00 -2.9766061468893517e+00 19 -2.7858940546526562e-01 -7.4870903686235446e-01 1.6118351494098533e+00 20 -3.8413421032359651e-01 -6.7334443114621845e-01 1.5152763453466962e+00 21 4.4515061502690262e-01 5.2577042821115849e-01 -2.5732230168224519e+00 22 -2.3762513779500216e-01 -1.3400179724368511e-01 1.2909924316971939e+00 23 -2.4898516961698239e-01 -2.9194672275828559e-01 1.2530985642393218e+00 24 -2.6593815203818413e-02 1.6406769074122960e+00 -1.8544569335844177e+00 25 1.7083608172105313e-01 -6.6089022431384736e-01 9.8590534016646236e-01 26 -1.8834656537880107e-01 -9.2932512613827800e-01 8.7793044793919206e-01 27 -8.9324096844002610e-01 1.6739957225114674e+00 -2.2613266808654351e+00 28 5.6833293449309008e-01 -9.2164016708225627e-01 1.2078156319956979e+00 29 4.4345703028566219e-01 -8.2122522063329662e-01 1.0997516184969873e+00 ...
unittest/force-styles/tests/kspace-pppm_stagger.yaml 0 → 100644 +88 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
