Loading unittest/force-styles/tests/atomic-pair-edip.yaml 0 → 100644 +165 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Fri Aug 7 16:11:57 202 epsilon: 1e-14 prerequisites: ! | pair edip pre_commands: ! | echo screen variable newton_pair delete variable newton_pair index on atom_modify map array units metal lattice diamond 5.43 region box block 0 2 0 2 0 2 create_box 1 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 mass 1 29.0 velocity all create 100 4534624 loop geom post_commands: ! "" input_file: in.empty pair_style: edip pair_coeff: ! | * * Si.edip Si extract: ! "" natoms: 64 init_vdwl: -182.014209144965 init_coul: 0 init_stress: ! |- -4.2173568991101043e+01 1.2184021199203226e+01 -3.1098538904940661e+01 -6.2316960880482128e+01 -1.4775210621376691e+00 6.1691884248437241e+01 init_forces: ! |2 1 -5.0077966099160749e+00 -2.0797486689390769e+00 -8.9522903763699024e-01 2 -1.7932230324844562e+00 -2.8998518379301776e+00 2.0098853082080148e+00 3 1.5003957761243270e-01 -2.4088676251051542e+00 -4.8840486436984349e+00 4 5.2805447428695000e+00 -4.7170937956721986e+00 3.6075200794142952e+00 5 5.7288225184905244e+00 1.7844554887393085e+00 5.1218420896518317e+00 6 4.7217841270324339e+00 -4.7277293550634603e-01 3.3988864373423527e-01 7 1.0254265935273306e+01 -6.7989292742395291e+00 -6.6262501338027748e+00 8 2.4109835258377310e-01 3.2617412618126225e+00 -4.8105984213215169e+00 9 -3.3938009411756875e-01 4.3290445446798600e+00 1.6093477745678300e+00 10 -4.0503828606004664e+00 -7.3015026877154421e-01 5.6244366209860275e-01 11 -2.2661580535533159e+00 -1.2574860196186484e+00 2.2773261813624437e+00 12 -5.3361430246167485e-01 1.1755700207656941e+00 5.6889910933913812e-01 13 1.7110362876156844e+00 -3.8105318451921821e+00 -2.8041873655455976e+00 14 5.0913956355391843e-01 1.3979548059174482e-01 4.6205483284033327e-01 15 9.4329500718760055e+00 -5.1445131457245195e+00 5.2097859345353550e+00 16 -3.6071432775700178e+00 5.1835217783529011e+00 -1.9897950858668421e+00 17 2.3755333753757646e+00 -3.6006170429181470e+00 7.1058464168020130e+00 18 -3.0879259775880348e+00 -9.8222400941686860e-01 -2.6091528751266733e+00 19 2.4651811944547113e+00 -1.7927518056843845e+00 5.7867674301784913e+00 20 -3.2031386385823195e+00 -9.3119501982644604e-01 -2.4885473382898518e+00 21 -5.9116930800451843e+00 -1.5663550957672046e-01 -4.3420864552791372e+00 22 2.8726160786913280e+00 1.1009844938906812e+00 -1.3327725036637250e+00 23 -2.4236210545969414e+00 -3.2655499006034407e+00 -6.0312320001599202e+00 24 4.8542471847342217e-01 1.6428870139398142e+00 1.1228325390933426e+01 25 3.2816277594698673e-01 -3.0250197515177160e+00 1.3748046319850566e+00 26 -1.2222581104488399e+00 2.1171197179759260e+00 -4.5848274674310954e+00 27 1.9296293902512296e+00 -4.4126862721625066e+00 2.3841571394464203e-02 28 6.8396893538247374e+00 3.7321168533698579e-01 2.6402100483572477e+00 29 -5.1210408057042223e-01 -7.2787277320792598e-01 6.8831465969092531e-01 30 -3.6199025213668090e+00 9.2899463971684728e+00 -6.4923446218590719e+00 31 6.9635513965162090e+00 -2.8354024134660438e+00 -1.2945121604077476e+00 32 -2.2637291092586396e+00 -3.9846535617955303e+00 -4.3570212738164829e+00 33 -5.0093721135355587e+00 1.4344274272590130e+01 -7.8404078730963302e+00 34 9.6479966631999616e+00 -2.9122882845308284e+00 5.5669498188146775e+00 35 -2.9636418266728657e+00 -4.2483763901980227e+00 8.1571910860977930e+00 36 -9.6907127250239800e+00 1.0635807150596612e+01 8.9732672150835047e+00 37 -8.8205980441341347e-01 -2.1677673761589418e+00 -5.8048644789413846e+00 38 9.8047182963250246e-01 7.0777575047855148e+00 -9.3950488756977943e+00 39 -2.4578377510298837e+00 1.1572148709679895e+00 -3.3972292732286147e+00 40 -2.3663345706840051e+00 -1.0421685324453753e+01 -7.0016169770166636e-01 41 -2.4268231513710310e+00 -2.4539816727532915e-01 -4.6509153236497447e+00 42 -4.3253240205613555e+00 1.4262161204784651e+00 3.0064411958496220e+00 43 -6.5290532003837534e+00 1.6176246966131460e+00 1.5732321056414926e+00 44 3.7690518321248518e+00 -1.8804372256762241e+00 3.9878210998089010e+00 45 9.0162720677263319e+00 -1.3892416891994166e+00 -3.9684865764442440e-01 46 1.3809785653224835e+00 3.7055591385590834e+00 3.7180526957365871e+00 47 -1.9312729370982549e+00 1.7355689039076059e+00 3.7197901406163791e-01 48 -1.1404067363010757e+01 7.2089343017890863e+00 -6.6644592570053254e+00 49 -4.6560077591720725e+00 8.3057021859946067e-01 1.0033234415861858e+00 50 -5.4404339268997965e+00 -2.6643842410053766e+00 -5.3876314655081261e+00 51 -4.7201957156567707e+00 8.0970347633420054e+00 2.7830453173370331e+00 52 3.9629647798983787e+00 7.0247562380665398e+00 1.0293662263860668e+01 53 1.2577347677567652e+00 -2.8141433250294514e+00 -9.8122075702397915e-01 54 9.4195277639817672e+00 8.3037473867489862e+00 -3.5403109542091213e+00 55 3.4943114555346968e+00 2.6473257338637601e-01 -2.4807438427079527e+00 56 -7.1227796256553688e+00 -6.6289921564445216e+00 -7.6185746094804836e+00 57 2.8945941061514318e+00 1.7381980856921011e+00 2.1433011753462825e+00 58 -4.4030726638566708e+00 2.6384846471844475e-01 6.6876997537815406e+00 59 -9.7158566447783490e-01 -2.0312066066937700e+00 -8.6034804181817026e-01 60 -2.0121919828952244e+00 -5.4502354918875122e+00 9.2623338026032371e+00 61 7.2200240234775395e+00 -4.8956084507795499e+00 -1.6997892385472622e+00 62 2.0868620672462157e+00 1.8643759502358841e+00 -4.5632350322176931e+00 63 -3.5570738268026387e+00 2.5008543365267459e+00 1.1838424424360452e+00 64 5.2916520498671140e+00 -6.4110346546503774e+00 2.1951485692450277e+00 run_vdwl: -182.051160424237 run_coul: 0 run_stress: ! |- -4.1363752167737658e+01 1.2469786385410774e+01 -3.0444360293629781e+01 -6.2113035093307580e+01 -1.3949777252200883e+00 6.1189275714908646e+01 run_forces: ! |2 1 -4.9914203541056983e+00 -2.0976530156469257e+00 -9.2582669925614480e-01 2 -1.7827277901819423e+00 -2.8977979676124548e+00 2.0015232127878035e+00 3 1.5192297708287494e-01 -2.4225651418022887e+00 -4.8590550308599276e+00 4 5.2448097741731736e+00 -4.7085725798626283e+00 3.6043887899005203e+00 5 5.7341358920642449e+00 1.8088497214690462e+00 5.1240081652430485e+00 6 4.7007931954367486e+00 -4.7505451982814595e-01 3.5546839170502409e-01 7 1.0238742317191569e+01 -6.7828337021727334e+00 -6.6260754920088933e+00 8 2.4283835329371101e-01 3.2538402029765821e+00 -4.7971497666121188e+00 9 -3.2024873785166985e-01 4.3187854275738076e+00 1.5979040388438108e+00 10 -4.0636940931580074e+00 -7.2826965385407461e-01 5.5492568765329586e-01 11 -2.2649313605629420e+00 -1.2725366548533166e+00 2.2837472203189106e+00 12 -5.4195087329354519e-01 1.1773773344719816e+00 5.7635904726664888e-01 13 1.7097670305757702e+00 -3.8045036598379531e+00 -2.8117660686314720e+00 14 5.1553684404414235e-01 1.4932296876663631e-01 4.5472379503217519e-01 15 9.4178690386085222e+00 -5.1547485220994700e+00 5.2304909106004907e+00 16 -3.6179484123596142e+00 5.1631458433909021e+00 -1.9571227427703490e+00 17 2.3572356035042619e+00 -3.5756622481335283e+00 7.0408239927089866e+00 18 -3.0628185133662202e+00 -9.7551769411028577e-01 -2.5795182461633823e+00 19 2.4719354043499644e+00 -1.7813420690957804e+00 5.7657186327431962e+00 20 -3.1933748776301152e+00 -9.2503477758563357e-01 -2.4964728508279315e+00 21 -5.8885646126239557e+00 -1.7089810436690112e-01 -4.3264398127030859e+00 22 2.8872010471983165e+00 1.0931955330445808e+00 -1.3525025927602270e+00 23 -2.4381486184155787e+00 -3.2596908448270518e+00 -6.0157787469841280e+00 24 4.7296234926444380e-01 1.6304189675516714e+00 1.1226401917035174e+01 25 3.3663145355907798e-01 -3.0221813801887585e+00 1.3819577056417098e+00 26 -1.2078892297484582e+00 2.1388363803406496e+00 -4.5988595002480039e+00 27 1.9273324508233471e+00 -4.4031090607622438e+00 1.2596015479249614e-02 28 6.8125289627356480e+00 3.2868676011328679e-01 2.5991029885771684e+00 29 -5.1029733463621896e-01 -7.3946989764151994e-01 6.9800323399943642e-01 30 -3.6276454505682074e+00 9.2912612971989592e+00 -6.4926104416186350e+00 31 6.9510467723628606e+00 -2.8537986038303051e+00 -1.2903547200888272e+00 32 -2.2426858836569314e+00 -3.9348885762865224e+00 -4.3341030324851992e+00 33 -4.8827597768221294e+00 1.4509893167183302e+01 -7.7464736571414257e+00 34 9.6932466603267056e+00 -2.9325561136078333e+00 5.5682628280312985e+00 35 -2.7700051982551264e+00 -4.0830351760828139e+00 8.0351167807988784e+00 36 -9.6778477484220211e+00 1.0622419241668014e+01 8.9311297152891846e+00 37 -1.0364318318716184e+00 -2.3001589760519043e+00 -5.8778716237824744e+00 38 9.7443691926495524e-01 7.0585137031813172e+00 -9.3725515249089248e+00 39 -2.4340374519336354e+00 1.1508169729095927e+00 -3.4061007597809883e+00 40 -2.3716622723526468e+00 -1.0373694721748610e+01 -6.7471954510324550e-01 41 -2.4254329227157441e+00 -2.6162596143981953e-01 -4.6526445849943192e+00 42 -4.3341705447770149e+00 1.4069700138292636e+00 3.0094744944981944e+00 43 -6.5247754538415155e+00 1.6103290177449536e+00 1.5633487192811411e+00 44 3.7633943049922283e+00 -1.8942679740127146e+00 4.0022892079208452e+00 45 9.0369249722466609e+00 -1.3605306216736803e+00 -3.9239275367054438e-01 46 1.3852626299011612e+00 3.7015410947118732e+00 3.7216333194240523e+00 47 -1.9283174263941243e+00 1.7382193004762001e+00 3.6854853539680299e-01 48 -1.1429623927770603e+01 7.2039570023855948e+00 -6.6779178634577905e+00 49 -4.6541411633797880e+00 8.2062796565227236e-01 9.8238122333097910e-01 50 -5.4179779162907229e+00 -2.6866765994372304e+00 -5.3890077365784865e+00 51 -4.6899672804183634e+00 8.0652967935401740e+00 2.7514023118615087e+00 52 3.9492962267825602e+00 6.9759451155704157e+00 1.0246796468753260e+01 53 1.2402250972177677e+00 -2.7911836802969114e+00 -9.6720043811655110e-01 54 9.3662175972293849e+00 8.1329241136369710e+00 -3.2598178665870696e+00 55 3.4981057166489777e+00 2.7437796017091509e-01 -2.4662996684685536e+00 56 -7.0888846804255357e+00 -6.5957556070218120e+00 -7.5722664906332380e+00 57 2.9041618831232334e+00 1.7448660995064578e+00 2.1515832274186888e+00 58 -4.4078161149454838e+00 2.7733378121365149e-01 6.6827249689352115e+00 59 -9.4809644650972125e-01 -2.0170302932996806e+00 -8.2673792925857215e-01 60 -2.0217741434643695e+00 -5.4679342117450647e+00 9.2619266933030406e+00 61 7.2098925900774695e+00 -4.9017338633066032e+00 -1.7079204834924009e+00 62 2.0725021779193984e+00 1.8819311229120759e+00 -4.5658732338158297e+00 63 -3.5729901932789851e+00 2.5153361369847511e+00 1.1813606236825940e+00 64 5.1041023940290735e+00 -6.3927065660527047e+00 2.0533090403464165e+00 ... 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unittest/force-styles/tests/atomic-pair-edip.yaml 0 → 100644 +165 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Fri Aug 7 16:11:57 202 epsilon: 1e-14 prerequisites: ! | pair edip pre_commands: ! | echo screen variable newton_pair delete variable newton_pair index on atom_modify map array units metal lattice diamond 5.43 region box block 0 2 0 2 0 2 create_box 1 box create_atoms 1 box displace_atoms all random 0.1 0.1 0.1 623426 mass 1 29.0 velocity all create 100 4534624 loop geom post_commands: ! "" input_file: in.empty pair_style: edip pair_coeff: ! | * * Si.edip Si extract: ! "" natoms: 64 init_vdwl: -182.014209144965 init_coul: 0 init_stress: ! |- -4.2173568991101043e+01 1.2184021199203226e+01 -3.1098538904940661e+01 -6.2316960880482128e+01 -1.4775210621376691e+00 6.1691884248437241e+01 init_forces: ! |2 1 -5.0077966099160749e+00 -2.0797486689390769e+00 -8.9522903763699024e-01 2 -1.7932230324844562e+00 -2.8998518379301776e+00 2.0098853082080148e+00 3 1.5003957761243270e-01 -2.4088676251051542e+00 -4.8840486436984349e+00 4 5.2805447428695000e+00 -4.7170937956721986e+00 3.6075200794142952e+00 5 5.7288225184905244e+00 1.7844554887393085e+00 5.1218420896518317e+00 6 4.7217841270324339e+00 -4.7277293550634603e-01 3.3988864373423527e-01 7 1.0254265935273306e+01 -6.7989292742395291e+00 -6.6262501338027748e+00 8 2.4109835258377310e-01 3.2617412618126225e+00 -4.8105984213215169e+00 9 -3.3938009411756875e-01 4.3290445446798600e+00 1.6093477745678300e+00 10 -4.0503828606004664e+00 -7.3015026877154421e-01 5.6244366209860275e-01 11 -2.2661580535533159e+00 -1.2574860196186484e+00 2.2773261813624437e+00 12 -5.3361430246167485e-01 1.1755700207656941e+00 5.6889910933913812e-01 13 1.7110362876156844e+00 -3.8105318451921821e+00 -2.8041873655455976e+00 14 5.0913956355391843e-01 1.3979548059174482e-01 4.6205483284033327e-01 15 9.4329500718760055e+00 -5.1445131457245195e+00 5.2097859345353550e+00 16 -3.6071432775700178e+00 5.1835217783529011e+00 -1.9897950858668421e+00 17 2.3755333753757646e+00 -3.6006170429181470e+00 7.1058464168020130e+00 18 -3.0879259775880348e+00 -9.8222400941686860e-01 -2.6091528751266733e+00 19 2.4651811944547113e+00 -1.7927518056843845e+00 5.7867674301784913e+00 20 -3.2031386385823195e+00 -9.3119501982644604e-01 -2.4885473382898518e+00 21 -5.9116930800451843e+00 -1.5663550957672046e-01 -4.3420864552791372e+00 22 2.8726160786913280e+00 1.1009844938906812e+00 -1.3327725036637250e+00 23 -2.4236210545969414e+00 -3.2655499006034407e+00 -6.0312320001599202e+00 24 4.8542471847342217e-01 1.6428870139398142e+00 1.1228325390933426e+01 25 3.2816277594698673e-01 -3.0250197515177160e+00 1.3748046319850566e+00 26 -1.2222581104488399e+00 2.1171197179759260e+00 -4.5848274674310954e+00 27 1.9296293902512296e+00 -4.4126862721625066e+00 2.3841571394464203e-02 28 6.8396893538247374e+00 3.7321168533698579e-01 2.6402100483572477e+00 29 -5.1210408057042223e-01 -7.2787277320792598e-01 6.8831465969092531e-01 30 -3.6199025213668090e+00 9.2899463971684728e+00 -6.4923446218590719e+00 31 6.9635513965162090e+00 -2.8354024134660438e+00 -1.2945121604077476e+00 32 -2.2637291092586396e+00 -3.9846535617955303e+00 -4.3570212738164829e+00 33 -5.0093721135355587e+00 1.4344274272590130e+01 -7.8404078730963302e+00 34 9.6479966631999616e+00 -2.9122882845308284e+00 5.5669498188146775e+00 35 -2.9636418266728657e+00 -4.2483763901980227e+00 8.1571910860977930e+00 36 -9.6907127250239800e+00 1.0635807150596612e+01 8.9732672150835047e+00 37 -8.8205980441341347e-01 -2.1677673761589418e+00 -5.8048644789413846e+00 38 9.8047182963250246e-01 7.0777575047855148e+00 -9.3950488756977943e+00 39 -2.4578377510298837e+00 1.1572148709679895e+00 -3.3972292732286147e+00 40 -2.3663345706840051e+00 -1.0421685324453753e+01 -7.0016169770166636e-01 41 -2.4268231513710310e+00 -2.4539816727532915e-01 -4.6509153236497447e+00 42 -4.3253240205613555e+00 1.4262161204784651e+00 3.0064411958496220e+00 43 -6.5290532003837534e+00 1.6176246966131460e+00 1.5732321056414926e+00 44 3.7690518321248518e+00 -1.8804372256762241e+00 3.9878210998089010e+00 45 9.0162720677263319e+00 -1.3892416891994166e+00 -3.9684865764442440e-01 46 1.3809785653224835e+00 3.7055591385590834e+00 3.7180526957365871e+00 47 -1.9312729370982549e+00 1.7355689039076059e+00 3.7197901406163791e-01 48 -1.1404067363010757e+01 7.2089343017890863e+00 -6.6644592570053254e+00 49 -4.6560077591720725e+00 8.3057021859946067e-01 1.0033234415861858e+00 50 -5.4404339268997965e+00 -2.6643842410053766e+00 -5.3876314655081261e+00 51 -4.7201957156567707e+00 8.0970347633420054e+00 2.7830453173370331e+00 52 3.9629647798983787e+00 7.0247562380665398e+00 1.0293662263860668e+01 53 1.2577347677567652e+00 -2.8141433250294514e+00 -9.8122075702397915e-01 54 9.4195277639817672e+00 8.3037473867489862e+00 -3.5403109542091213e+00 55 3.4943114555346968e+00 2.6473257338637601e-01 -2.4807438427079527e+00 56 -7.1227796256553688e+00 -6.6289921564445216e+00 -7.6185746094804836e+00 57 2.8945941061514318e+00 1.7381980856921011e+00 2.1433011753462825e+00 58 -4.4030726638566708e+00 2.6384846471844475e-01 6.6876997537815406e+00 59 -9.7158566447783490e-01 -2.0312066066937700e+00 -8.6034804181817026e-01 60 -2.0121919828952244e+00 -5.4502354918875122e+00 9.2623338026032371e+00 61 7.2200240234775395e+00 -4.8956084507795499e+00 -1.6997892385472622e+00 62 2.0868620672462157e+00 1.8643759502358841e+00 -4.5632350322176931e+00 63 -3.5570738268026387e+00 2.5008543365267459e+00 1.1838424424360452e+00 64 5.2916520498671140e+00 -6.4110346546503774e+00 2.1951485692450277e+00 run_vdwl: -182.051160424237 run_coul: 0 run_stress: ! 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