Loading unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml 0 → 100644 +95 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:00:34 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/charmm/coul/charmm pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/charmm/coul/charmm 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 natoms: 29 init_vdwl: 749.237668227108 init_coul: -108.290049382542 init_stress: ! |2- 2.1552748494143407e+03 2.1550005644561579e+03 4.6251072425283146e+03 -7.5355306177303589e+02 1.7781989272135156e+01 6.7159660215275790e+02 init_forces: ! |2 21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02 22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02 23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01 19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00 18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00 20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00 28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3238590733045958e+00 -4.6632932793876298e+00 -1.0104878957733527e+01 12 2.0850417000995467e+01 9.8416435502946538e+00 -6.6215990494256651e+00 14 -4.5400612278646033e+00 1.2559013087392419e+00 -8.8240067209825384e+00 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03 7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03 15 9.5433608174047738e-02 8.4272717006361813e+00 1.9677911562566046e+00 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221420999065413e+02 -3.3099602775272331e+02 -1.1865840863579310e+03 17 -4.5573955013300304e+02 3.2078047806044873e+02 1.1988141080187684e+03 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01 2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02 1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02 27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01 29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01 24 3.4728879106050677e+01 -2.0074694112915739e+02 1.0772664689648188e+02 25 -1.4504060216431449e+02 2.0519799674986409e+01 -1.2092036015869704e+02 26 1.0971915276355787e+02 1.7984218778294471e+02 1.3122904242347737e+01 run_vdwl: 147.093316474173 run_coul: -107.524969350146 run_stress: ! |2- 6.0472332225507603e+02 6.2463969247134105e+02 4.5741207137765275e+02 -3.0627232158543762e+02 -2.7631939280649636e+01 1.2428442807824517e+02 run_forces: ! |2 21 -9.3003291331577795e+00 -9.6822986660208343e+00 3.4277203700006737e+01 22 -1.8329208228009360e+01 -4.5888824563098920e+00 -2.6511148603829110e+01 23 2.6346728063663672e+01 1.5314687679470973e+01 -6.7501977929722372e+00 19 2.0647896414171742e+00 -1.5556537241026003e+00 5.5885212803724897e+00 18 2.1986146849403945e-01 6.8671611727164033e+00 -7.9750636703699733e+00 20 -2.9230798260818687e+00 -4.1244209312568048e+00 3.6680088697049955e+00 28 -2.3520067548049180e+01 8.8522154443479000e+00 -1.5689255008528605e+01 4 -8.7492624335406699e+00 3.2826631075397446e+00 -6.5530012808136524e+00 10 6.4055450449424782e+01 -7.5496465283188272e+01 -7.5489860332608316e+01 11 -7.4130440356840985e+00 -6.6937891913421410e+00 -1.7014153263261896e+01 12 1.7821631230632654e+01 1.1382447581980387e+01 -6.7969595154856197e+00 14 -4.3204846149013187e+00 1.0478084602870137e+00 -7.1171742014134152e+00 3 -2.4588954504898194e+02 1.0308552180775459e+02 8.4912716776967457e+01 6 1.1602242588833293e+02 -9.9552264174228881e+01 -1.4186759924970184e+02 7 3.8275727512770570e+00 -1.0853934518612219e+01 -4.2038279638487246e+01 15 -2.8414418953697973e-01 7.8457859458507464e+00 1.9572322988113258e+00 8 -2.0150689801534561e+01 2.2723171225506540e+01 5.6642967537413689e+01 9 1.3841301917937191e+01 6.0237347868762061e+00 5.3329583985487822e+01 16 5.2329317954186322e+01 -6.7940112521041129e+01 1.4734318140161111e+01 17 -1.8341586203566280e+01 1.6730172621870182e+01 3.6803795955644276e+01 5 -2.2205594234764581e+00 -1.8705837362033275e+00 1.0433242794492402e+01 13 7.2932462432164762e+00 -2.5788840148322767e+00 -4.0802163537404046e-01 2 1.9596523819358236e+01 1.1985525298296235e+01 -2.5456573485255888e+01 1 1.4636338810557943e+01 7.8990458314634267e+01 6.1789901857107964e+01 27 1.0692276933883669e+00 -3.2307802023951083e+01 9.3915720813866859e+00 29 2.3205061788410958e+01 2.3804153529019295e+01 6.4423345233716729e+00 24 1.0942430665048066e+01 -3.0736153016320571e+01 2.1488996555482899e+01 25 -2.9421179405231840e+01 3.0744344987550472e+00 -2.4385440714087167e+01 26 1.7591271506406482e+01 2.6971302782504505e+01 2.5923320357775061e+00 ... unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml 0 → 100644 +95 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:05:48 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/charmm/coul/charmm/implicit pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/charmm/coul/charmm/implicit 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 natoms: 29 init_vdwl: 749.237668227108 init_coul: -106.563707887087 init_stress: ! |2- 2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02 init_forces: ! |2 21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02 22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02 23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01 19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01 18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01 20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01 28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02 4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00 10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02 11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01 12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00 14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00 3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02 6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03 7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03 15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00 8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02 9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02 16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03 17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03 5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01 13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01 2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02 1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02 27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01 29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01 24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01 25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02 26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01 run_vdwl: 149.009117740838 run_coul: -90.3908387207222 run_stress: ! |2- 5.9073640911534471e+02 6.2615965991827704e+02 4.0382975386706943e+02 -3.3897298050529599e+02 -4.4419259024255759e+01 1.2556886744368744e+02 run_forces: ! |2 21 -7.4665116872946840e+00 -1.3382938645215097e+01 2.8650110487533087e+01 22 -1.6688555936661778e+01 -2.9604436427598060e+00 -2.3573305601904213e+01 23 2.5102003784019622e+01 1.2802665530346442e+01 -5.7308116407283984e+00 19 9.0855270747999715e+00 2.1390252597216910e+00 1.6121854632976017e+01 18 -2.3007936927825379e-01 8.1598312197805090e+00 -2.2622378286820922e+01 20 -9.2636029438423755e+00 -8.7275405965515525e+00 1.0604625423164237e+01 28 -2.0583873546152482e+01 8.1670032419991436e+00 -1.4313009095623309e+01 4 -8.7624884608556535e+00 3.4350976438612362e+00 -6.3846274960444962e+00 10 6.4044467078616549e+01 -7.5333493433103911e+01 -7.5092202965262445e+01 11 -7.4789220216562642e+00 -6.4645607591943754e+00 -1.6921711420222323e+01 12 1.7800826152007964e+01 1.1877483823810685e+01 -7.7480413623983715e+00 14 -4.4731996125570062e+00 6.7964943389089649e-01 -6.7701057828699387e+00 3 -2.4473971970016581e+02 1.0257663357399493e+02 8.4704265469540303e+01 6 1.1348385925524497e+02 -9.7363859862605864e+01 -1.4184818493420980e+02 7 4.4176432194072275e+00 -9.3683870926426689e+00 -3.9660041974002759e+01 15 -6.2997458072834589e-01 7.2089946775319032e+00 2.1322927872015152e+00 8 -2.0034170675511103e+01 2.2562166970654104e+01 5.7937681465235841e+01 9 1.3639151335514230e+01 5.5631290912870099e+00 5.2388572678583373e+01 16 5.1928574160349022e+01 -7.0175834298531115e+01 1.5865089781942281e+01 17 -1.7388268859695039e+01 1.8379830418987627e+01 3.3881999037263526e+01 5 -2.1937643211796058e+00 -1.5681231066222112e+00 1.0492882457502699e+01 13 6.9015180041421837e+00 -2.5021698946697595e+00 -4.9659041929773728e-01 2 1.8625083759821656e+01 1.3563035427983593e+01 -2.3987031735673693e+01 1 1.5779554709535391e+01 8.1519822591755329e+01 5.8924529890131240e+01 27 1.8674017174584279e-01 -3.0804525210086524e+01 9.2104491762385763e+00 29 2.1288809515764669e+01 2.1211705802157248e+01 6.8442680129081586e+00 24 8.8957059893468173e+00 -2.9522892814009253e+01 1.6448858178443100e+01 25 -2.7068993471873746e+01 2.8105690960670850e+00 -2.2522401350433690e+01 26 1.5822660977136078e+01 2.5518125552162676e+01 3.4629645868280838e+00 ... unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml 0 → 100644 +100 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:22:49 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/charmm/coul/long 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 cut_coul 0 natoms: 29 init_vdwl: 749.237668227108 init_coul: 225.821815126925 init_stress: ! |2- 2.1566082274410323e+03 2.1560465648122754e+03 4.6266523051625063e+03 -7.5506869800207198e+02 1.8228301145095919e+01 6.7620190480242991e+02 init_forces: ! |2 21 -6.9665242935814305e+01 -7.7245374732490475e+01 2.1699117181646335e+02 22 -1.0627535445821597e+02 -2.6762752156003636e+01 -1.6366208348697523e+02 23 1.7552270708629396e+02 1.0442578823914552e+02 -5.2822835302155191e+01 19 1.9902341896633087e+00 -7.2138938879966275e-01 5.5223707146970886e+00 18 3.5431973490691571e-01 4.7662102352229372e+00 -7.8521684007326487e+00 20 -2.9136043335401762e+00 -3.9877029489218612e+00 4.1255028953527644e+00 28 -1.7608382764129951e+02 7.3301762786387741e+01 -1.1852450858699228e+02 4 -7.9523001611903004e+00 2.1529958675030305e+00 -5.8368703457146163e+00 10 5.3094587078352731e+02 -6.1005663210778175e+02 -1.8379407345475141e+02 11 -3.2540493431458959e+00 -4.8802287567485934e+00 -1.0222965269057227e+01 12 2.0387834328831694e+01 1.0150607877610161e+01 -6.4962459928870135e+00 14 -4.4397902319987192e+00 1.0429742975249610e+00 -8.8467622190598778e+00 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 6 -8.3040738433675847e+02 9.6005827771842110e+02 1.1483437807290293e+03 7 5.8120185167366188e+01 -3.3519870126857126e+02 -1.7141420770630143e+03 15 1.4976795832801149e-01 8.2844558547581393e+00 2.0022158655719866e+00 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 16 4.6252785751080251e+02 -3.3138887399586639e+02 -1.1873830415216378e+03 17 -4.5576456304071809e+02 3.2171257028869712e+02 1.1992024569228900e+03 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 13 8.0249444059283928e+00 -3.2177033800307635e+00 -3.2677699961950474e-01 2 1.5804320289307893e+02 1.2736070672672999e+02 -1.8761875318276793e+02 1 -2.0618574825745693e+01 2.6955779905742344e+02 3.3303986791407777e+02 27 4.9789629454245969e+01 -2.1702104505766846e+02 8.7170153066070696e+01 29 1.2668895346087699e+02 1.4371758145657193e+02 3.1331337070942034e+01 24 3.5023954889689705e+01 -2.0265342592658507e+02 1.0716468905394872e+02 25 -1.4546285134380796e+02 2.0973097167497066e+01 -1.2144543956699277e+02 26 1.0987370121553899e+02 1.8142217584359176e+02 1.3660131930560278e+01 run_vdwl: 146.970429004051 run_coul: 231.547223073329 run_stress: ! |2- 6.0914868583355224e+02 6.3099174675511199e+02 4.5850515742081433e+02 -3.1002852431338994e+02 -2.9988864898490455e+01 1.3053552528291112e+02 run_forces: ! |2 21 -9.8191660743738822e+00 -9.2644161229915074e+00 3.5602735097878899e+01 22 -1.7981865291465141e+01 -5.1466118164720598e+00 -2.7099136568523761e+01 23 2.7159814795066108e+01 1.5032337048108387e+01 -7.6944543401414212e+00 19 2.4125207206834425e+00 -8.7927211713720499e-01 5.4233065485927945e+00 18 -6.3717682912635631e-01 4.7970852297088831e+00 -6.5668103376421083e+00 20 -2.7248763628994244e+00 -3.8904604034024199e+00 3.4619968272165651e+00 28 -2.4164731665143936e+01 9.4962630831560961e+00 -1.5922785886420032e+01 4 -8.8799791704657007e+00 3.3241583803105565e+00 -6.4497295970199575e+00 10 6.4064111016710228e+01 -7.5531395853487993e+01 -7.5546928484831085e+01 11 -7.3191397189440250e+00 -6.8855082152501428e+00 -1.7097015836507254e+01 12 1.7331976857466412e+01 1.1587221956869117e+01 -6.6949825091441735e+00 14 -4.2029829453821117e+00 8.3858175804035184e-01 -7.1469625297628934e+00 3 -2.4626013508174745e+02 1.0353982156296955e+02 8.5144823476686938e+01 6 1.1514352236596542e+02 -9.9343283423942239e+01 -1.4128644510491168e+02 7 4.4121942388738020e+00 -1.0659283390330337e+01 -4.1672998318426281e+01 15 -2.3375248849778257e-01 7.7706176900785291e+00 2.0011128719802369e+00 8 -1.9867783895866637e+01 2.2748958892753517e+01 5.6456514179741944e+01 9 1.3497118113636914e+01 6.1641779137290209e+00 5.3035388381960558e+01 16 5.2778368335231271e+01 -6.8528202587235441e+01 1.3739543204418455e+01 17 -1.8300842424727513e+01 1.7606322005646781e+01 3.7169239313991639e+01 5 -2.3921298390339487e+00 -1.8640446620004008e+00 1.0409771151867107e+01 13 7.3167729967205588e+00 -2.7360194029050513e+00 -4.0451257779563710e-01 2 1.9396962626678739e+01 1.2345001382248773e+01 -2.5332919947055153e+01 1 1.5318846122784146e+01 7.9282036136866253e+01 6.1573554867613048e+01 27 2.2658957933007109e+00 -3.4112279099815822e+01 1.0080657200420177e+01 29 2.2535503192471925e+01 2.4638036606665924e+01 5.7706088802447679e+00 24 1.1638945421480624e+01 -3.2222691242895301e+01 2.1229936633276676e+01 25 -2.9814604902083850e+01 3.4701650785544889e+00 -2.4986496030631489e+01 26 1.7326614092687471e+01 2.8422683612159716e+01 2.8029894329231881e+00 ... unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml 0 → 100644 +101 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:33:05 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/charmm/coul/msm pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: lj/charmm/coul/msm 10.0 12.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 cut_coul 0 natoms: 29 init_vdwl: 749.235242989762 init_coul: 114.131380823567 init_stress: ! |2- 2.1551140272812504e+03 2.1531297570613206e+03 4.6224268563911965e+03 -7.5399507260722862e+02 1.8659550350803705e+01 6.7753821057168352e+02 init_forces: ! |2 8 1.4278724066210617e+02 -1.0530389674473589e+02 4.0279744758115459e+02 10 5.3091482799370613e+02 -6.0996230947065999e+02 -1.8384019719467690e+02 11 -3.3126808044852738e+00 -4.7549666484690603e+00 -1.0302167501364080e+01 12 2.0709158583527554e+01 9.7697681416107756e+00 -6.3353098628908633e+00 13 7.9282234983794693e+00 -3.1210246424041657e+00 -3.4426007977108020e-01 14 -4.5709574465932956e+00 1.1642596387323427e+00 -8.8700618065827594e+00 21 -6.9535720255280793e+01 -7.6484212394601940e+01 2.1607515798320259e+02 22 -1.0635913142430555e+02 -2.7019987596275691e+01 -1.6313649106658050e+02 23 1.7538864948938524e+02 1.0405353909017605e+02 -5.2357140364680596e+01 2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02 3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02 4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00 6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03 7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03 19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00 15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00 18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00 20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00 9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02 27 4.9268791156186467e+01 -2.1540598686099841e+02 8.6345383147942030e+01 28 -1.7572634950721937e+02 7.2424827220244183e+01 -1.1807149076862123e+02 29 1.2694498050495100e+02 1.4289100035784023e+02 3.1729222907581573e+01 16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03 17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03 1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02 5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01 25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02 24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02 26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01 run_vdwl: 147.043776354413 run_coul: 120.8001336586 run_stress: ! |2- 6.0714663732455847e+02 6.2725635024897929e+02 4.5374173505793243e+02 -3.0771637435262659e+02 -2.8793288214453245e+01 1.3172686539751524e+02 run_forces: ! |2 8 -2.0278669575384164e+01 2.2416739720380750e+01 5.7007587841926366e+01 10 6.4034493545834522e+01 -7.5459379892522009e+01 -7.5613081952827940e+01 11 -7.3900443422452895e+00 -6.7494602793513412e+00 -1.7185400273734476e+01 12 1.7678277368693390e+01 1.1269091689483144e+01 -6.5110753356592701e+00 13 7.2168896746806110e+00 -2.6444828106073990e+00 -4.2612461496077447e-01 14 -4.3479906208348362e+00 9.4719521998375111e-01 -7.1776577509678638e+00 21 -9.6780982404581639e+00 -8.5051107638770294e+00 3.4792566443434403e+01 22 -1.8186664032920348e+01 -5.4051689653752444e+00 -2.6632304684934020e+01 23 2.7110232310369650e+01 1.4702213669044736e+01 -7.2378949155518617e+00 2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01 3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01 4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00 6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02 7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01 19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00 15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00 18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00 20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00 9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01 27 1.6512708481313663e+00 -3.2507870515337615e+01 9.2893136573735475e+00 28 -2.3920411895363195e+01 8.5646513497662067e+00 -1.5561037429156526e+01 29 2.3043626623030995e+01 2.3800906665309942e+01 6.2424235576793725e+00 16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01 17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01 1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01 5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01 25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01 24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01 26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00 ... unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml 0 → 100644 +100 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml 0 → 100644 +95 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:00:34 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/charmm/coul/charmm pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/charmm/coul/charmm 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 natoms: 29 init_vdwl: 749.237668227108 init_coul: -108.290049382542 init_stress: ! |2- 2.1552748494143407e+03 2.1550005644561579e+03 4.6251072425283146e+03 -7.5355306177303589e+02 1.7781989272135156e+01 6.7159660215275790e+02 init_forces: ! |2 21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02 22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02 23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01 19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00 18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00 20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00 28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02 4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00 10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02 11 -3.3238590733045958e+00 -4.6632932793876298e+00 -1.0104878957733527e+01 12 2.0850417000995467e+01 9.8416435502946538e+00 -6.6215990494256651e+00 14 -4.5400612278646033e+00 1.2559013087392419e+00 -8.8240067209825384e+00 3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02 6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03 7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03 15 9.5433608174047738e-02 8.4272717006361813e+00 1.9677911562566046e+00 8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02 9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02 16 4.6221420999065413e+02 -3.3099602775272331e+02 -1.1865840863579310e+03 17 -4.5573955013300304e+02 3.2078047806044873e+02 1.1988141080187684e+03 5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01 13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01 2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02 1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02 27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01 29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01 24 3.4728879106050677e+01 -2.0074694112915739e+02 1.0772664689648188e+02 25 -1.4504060216431449e+02 2.0519799674986409e+01 -1.2092036015869704e+02 26 1.0971915276355787e+02 1.7984218778294471e+02 1.3122904242347737e+01 run_vdwl: 147.093316474173 run_coul: -107.524969350146 run_stress: ! |2- 6.0472332225507603e+02 6.2463969247134105e+02 4.5741207137765275e+02 -3.0627232158543762e+02 -2.7631939280649636e+01 1.2428442807824517e+02 run_forces: ! |2 21 -9.3003291331577795e+00 -9.6822986660208343e+00 3.4277203700006737e+01 22 -1.8329208228009360e+01 -4.5888824563098920e+00 -2.6511148603829110e+01 23 2.6346728063663672e+01 1.5314687679470973e+01 -6.7501977929722372e+00 19 2.0647896414171742e+00 -1.5556537241026003e+00 5.5885212803724897e+00 18 2.1986146849403945e-01 6.8671611727164033e+00 -7.9750636703699733e+00 20 -2.9230798260818687e+00 -4.1244209312568048e+00 3.6680088697049955e+00 28 -2.3520067548049180e+01 8.8522154443479000e+00 -1.5689255008528605e+01 4 -8.7492624335406699e+00 3.2826631075397446e+00 -6.5530012808136524e+00 10 6.4055450449424782e+01 -7.5496465283188272e+01 -7.5489860332608316e+01 11 -7.4130440356840985e+00 -6.6937891913421410e+00 -1.7014153263261896e+01 12 1.7821631230632654e+01 1.1382447581980387e+01 -6.7969595154856197e+00 14 -4.3204846149013187e+00 1.0478084602870137e+00 -7.1171742014134152e+00 3 -2.4588954504898194e+02 1.0308552180775459e+02 8.4912716776967457e+01 6 1.1602242588833293e+02 -9.9552264174228881e+01 -1.4186759924970184e+02 7 3.8275727512770570e+00 -1.0853934518612219e+01 -4.2038279638487246e+01 15 -2.8414418953697973e-01 7.8457859458507464e+00 1.9572322988113258e+00 8 -2.0150689801534561e+01 2.2723171225506540e+01 5.6642967537413689e+01 9 1.3841301917937191e+01 6.0237347868762061e+00 5.3329583985487822e+01 16 5.2329317954186322e+01 -6.7940112521041129e+01 1.4734318140161111e+01 17 -1.8341586203566280e+01 1.6730172621870182e+01 3.6803795955644276e+01 5 -2.2205594234764581e+00 -1.8705837362033275e+00 1.0433242794492402e+01 13 7.2932462432164762e+00 -2.5788840148322767e+00 -4.0802163537404046e-01 2 1.9596523819358236e+01 1.1985525298296235e+01 -2.5456573485255888e+01 1 1.4636338810557943e+01 7.8990458314634267e+01 6.1789901857107964e+01 27 1.0692276933883669e+00 -3.2307802023951083e+01 9.3915720813866859e+00 29 2.3205061788410958e+01 2.3804153529019295e+01 6.4423345233716729e+00 24 1.0942430665048066e+01 -3.0736153016320571e+01 2.1488996555482899e+01 25 -2.9421179405231840e+01 3.0744344987550472e+00 -2.4385440714087167e+01 26 1.7591271506406482e+01 2.6971302782504505e+01 2.5923320357775061e+00 ...
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml 0 → 100644 +95 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:05:48 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/charmm/coul/charmm/implicit pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/charmm/coul/charmm/implicit 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 natoms: 29 init_vdwl: 749.237668227108 init_coul: -106.563707887087 init_stress: ! |2- 2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02 init_forces: ! |2 21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02 22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02 23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01 19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01 18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01 20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01 28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02 4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00 10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02 11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01 12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00 14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00 3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02 6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03 7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03 15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00 8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02 9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02 16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03 17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03 5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01 13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01 2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02 1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02 27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01 29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01 24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01 25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02 26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01 run_vdwl: 149.009117740838 run_coul: -90.3908387207222 run_stress: ! |2- 5.9073640911534471e+02 6.2615965991827704e+02 4.0382975386706943e+02 -3.3897298050529599e+02 -4.4419259024255759e+01 1.2556886744368744e+02 run_forces: ! |2 21 -7.4665116872946840e+00 -1.3382938645215097e+01 2.8650110487533087e+01 22 -1.6688555936661778e+01 -2.9604436427598060e+00 -2.3573305601904213e+01 23 2.5102003784019622e+01 1.2802665530346442e+01 -5.7308116407283984e+00 19 9.0855270747999715e+00 2.1390252597216910e+00 1.6121854632976017e+01 18 -2.3007936927825379e-01 8.1598312197805090e+00 -2.2622378286820922e+01 20 -9.2636029438423755e+00 -8.7275405965515525e+00 1.0604625423164237e+01 28 -2.0583873546152482e+01 8.1670032419991436e+00 -1.4313009095623309e+01 4 -8.7624884608556535e+00 3.4350976438612362e+00 -6.3846274960444962e+00 10 6.4044467078616549e+01 -7.5333493433103911e+01 -7.5092202965262445e+01 11 -7.4789220216562642e+00 -6.4645607591943754e+00 -1.6921711420222323e+01 12 1.7800826152007964e+01 1.1877483823810685e+01 -7.7480413623983715e+00 14 -4.4731996125570062e+00 6.7964943389089649e-01 -6.7701057828699387e+00 3 -2.4473971970016581e+02 1.0257663357399493e+02 8.4704265469540303e+01 6 1.1348385925524497e+02 -9.7363859862605864e+01 -1.4184818493420980e+02 7 4.4176432194072275e+00 -9.3683870926426689e+00 -3.9660041974002759e+01 15 -6.2997458072834589e-01 7.2089946775319032e+00 2.1322927872015152e+00 8 -2.0034170675511103e+01 2.2562166970654104e+01 5.7937681465235841e+01 9 1.3639151335514230e+01 5.5631290912870099e+00 5.2388572678583373e+01 16 5.1928574160349022e+01 -7.0175834298531115e+01 1.5865089781942281e+01 17 -1.7388268859695039e+01 1.8379830418987627e+01 3.3881999037263526e+01 5 -2.1937643211796058e+00 -1.5681231066222112e+00 1.0492882457502699e+01 13 6.9015180041421837e+00 -2.5021698946697595e+00 -4.9659041929773728e-01 2 1.8625083759821656e+01 1.3563035427983593e+01 -2.3987031735673693e+01 1 1.5779554709535391e+01 8.1519822591755329e+01 5.8924529890131240e+01 27 1.8674017174584279e-01 -3.0804525210086524e+01 9.2104491762385763e+00 29 2.1288809515764669e+01 2.1211705802157248e+01 6.8442680129081586e+00 24 8.8957059893468173e+00 -2.9522892814009253e+01 1.6448858178443100e+01 25 -2.7068993471873746e+01 2.8105690960670850e+00 -2.2522401350433690e+01 26 1.5822660977136078e+01 2.5518125552162676e+01 3.4629645868280838e+00 ...
unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml 0 → 100644 +100 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:22:49 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/charmm/coul/long 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 cut_coul 0 natoms: 29 init_vdwl: 749.237668227108 init_coul: 225.821815126925 init_stress: ! |2- 2.1566082274410323e+03 2.1560465648122754e+03 4.6266523051625063e+03 -7.5506869800207198e+02 1.8228301145095919e+01 6.7620190480242991e+02 init_forces: ! |2 21 -6.9665242935814305e+01 -7.7245374732490475e+01 2.1699117181646335e+02 22 -1.0627535445821597e+02 -2.6762752156003636e+01 -1.6366208348697523e+02 23 1.7552270708629396e+02 1.0442578823914552e+02 -5.2822835302155191e+01 19 1.9902341896633087e+00 -7.2138938879966275e-01 5.5223707146970886e+00 18 3.5431973490691571e-01 4.7662102352229372e+00 -7.8521684007326487e+00 20 -2.9136043335401762e+00 -3.9877029489218612e+00 4.1255028953527644e+00 28 -1.7608382764129951e+02 7.3301762786387741e+01 -1.1852450858699228e+02 4 -7.9523001611903004e+00 2.1529958675030305e+00 -5.8368703457146163e+00 10 5.3094587078352731e+02 -6.1005663210778175e+02 -1.8379407345475141e+02 11 -3.2540493431458959e+00 -4.8802287567485934e+00 -1.0222965269057227e+01 12 2.0387834328831694e+01 1.0150607877610161e+01 -6.4962459928870135e+00 14 -4.4397902319987192e+00 1.0429742975249610e+00 -8.8467622190598778e+00 3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02 6 -8.3040738433675847e+02 9.6005827771842110e+02 1.1483437807290293e+03 7 5.8120185167366188e+01 -3.3519870126857126e+02 -1.7141420770630143e+03 15 1.4976795832801149e-01 8.2844558547581393e+00 2.0022158655719866e+00 8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02 9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02 16 4.6252785751080251e+02 -3.3138887399586639e+02 -1.1873830415216378e+03 17 -4.5576456304071809e+02 3.2171257028869712e+02 1.1992024569228900e+03 5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01 13 8.0249444059283928e+00 -3.2177033800307635e+00 -3.2677699961950474e-01 2 1.5804320289307893e+02 1.2736070672672999e+02 -1.8761875318276793e+02 1 -2.0618574825745693e+01 2.6955779905742344e+02 3.3303986791407777e+02 27 4.9789629454245969e+01 -2.1702104505766846e+02 8.7170153066070696e+01 29 1.2668895346087699e+02 1.4371758145657193e+02 3.1331337070942034e+01 24 3.5023954889689705e+01 -2.0265342592658507e+02 1.0716468905394872e+02 25 -1.4546285134380796e+02 2.0973097167497066e+01 -1.2144543956699277e+02 26 1.0987370121553899e+02 1.8142217584359176e+02 1.3660131930560278e+01 run_vdwl: 146.970429004051 run_coul: 231.547223073329 run_stress: ! |2- 6.0914868583355224e+02 6.3099174675511199e+02 4.5850515742081433e+02 -3.1002852431338994e+02 -2.9988864898490455e+01 1.3053552528291112e+02 run_forces: ! |2 21 -9.8191660743738822e+00 -9.2644161229915074e+00 3.5602735097878899e+01 22 -1.7981865291465141e+01 -5.1466118164720598e+00 -2.7099136568523761e+01 23 2.7159814795066108e+01 1.5032337048108387e+01 -7.6944543401414212e+00 19 2.4125207206834425e+00 -8.7927211713720499e-01 5.4233065485927945e+00 18 -6.3717682912635631e-01 4.7970852297088831e+00 -6.5668103376421083e+00 20 -2.7248763628994244e+00 -3.8904604034024199e+00 3.4619968272165651e+00 28 -2.4164731665143936e+01 9.4962630831560961e+00 -1.5922785886420032e+01 4 -8.8799791704657007e+00 3.3241583803105565e+00 -6.4497295970199575e+00 10 6.4064111016710228e+01 -7.5531395853487993e+01 -7.5546928484831085e+01 11 -7.3191397189440250e+00 -6.8855082152501428e+00 -1.7097015836507254e+01 12 1.7331976857466412e+01 1.1587221956869117e+01 -6.6949825091441735e+00 14 -4.2029829453821117e+00 8.3858175804035184e-01 -7.1469625297628934e+00 3 -2.4626013508174745e+02 1.0353982156296955e+02 8.5144823476686938e+01 6 1.1514352236596542e+02 -9.9343283423942239e+01 -1.4128644510491168e+02 7 4.4121942388738020e+00 -1.0659283390330337e+01 -4.1672998318426281e+01 15 -2.3375248849778257e-01 7.7706176900785291e+00 2.0011128719802369e+00 8 -1.9867783895866637e+01 2.2748958892753517e+01 5.6456514179741944e+01 9 1.3497118113636914e+01 6.1641779137290209e+00 5.3035388381960558e+01 16 5.2778368335231271e+01 -6.8528202587235441e+01 1.3739543204418455e+01 17 -1.8300842424727513e+01 1.7606322005646781e+01 3.7169239313991639e+01 5 -2.3921298390339487e+00 -1.8640446620004008e+00 1.0409771151867107e+01 13 7.3167729967205588e+00 -2.7360194029050513e+00 -4.0451257779563710e-01 2 1.9396962626678739e+01 1.2345001382248773e+01 -2.5332919947055153e+01 1 1.5318846122784146e+01 7.9282036136866253e+01 6.1573554867613048e+01 27 2.2658957933007109e+00 -3.4112279099815822e+01 1.0080657200420177e+01 29 2.2535503192471925e+01 2.4638036606665924e+01 5.7706088802447679e+00 24 1.1638945421480624e+01 -3.2222691242895301e+01 2.1229936633276676e+01 25 -2.9814604902083850e+01 3.4701650785544889e+00 -2.4986496030631489e+01 26 1.7326614092687471e+01 2.8422683612159716e+01 2.8029894329231881e+00 ...
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml 0 → 100644 +101 −0 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sun May 31 07:33:05 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/charmm/coul/msm pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style msm 1.0e-4 kspace_modify compute no kspace_modify cutoff/adjust no kspace_modify pressure/scalar no # required for USER-OMP with msm input_file: in.fourmol pair_style: lj/charmm/coul/msm 10.0 12.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 implicit 0 cut_coul 0 natoms: 29 init_vdwl: 749.235242989762 init_coul: 114.131380823567 init_stress: ! |2- 2.1551140272812504e+03 2.1531297570613206e+03 4.6224268563911965e+03 -7.5399507260722862e+02 1.8659550350803705e+01 6.7753821057168352e+02 init_forces: ! |2 8 1.4278724066210617e+02 -1.0530389674473589e+02 4.0279744758115459e+02 10 5.3091482799370613e+02 -6.0996230947065999e+02 -1.8384019719467690e+02 11 -3.3126808044852738e+00 -4.7549666484690603e+00 -1.0302167501364080e+01 12 2.0709158583527554e+01 9.7697681416107756e+00 -6.3353098628908633e+00 13 7.9282234983794693e+00 -3.1210246424041657e+00 -3.4426007977108020e-01 14 -4.5709574465932956e+00 1.1642596387323427e+00 -8.8700618065827594e+00 21 -6.9535720255280793e+01 -7.6484212394601940e+01 2.1607515798320259e+02 22 -1.0635913142430555e+02 -2.7019987596275691e+01 -1.6313649106658050e+02 23 1.7538864948938524e+02 1.0405353909017605e+02 -5.2357140364680596e+01 2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02 3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02 4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00 6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03 7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03 19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00 15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00 18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00 20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00 9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02 27 4.9268791156186467e+01 -2.1540598686099841e+02 8.6345383147942030e+01 28 -1.7572634950721937e+02 7.2424827220244183e+01 -1.1807149076862123e+02 29 1.2694498050495100e+02 1.4289100035784023e+02 3.1729222907581573e+01 16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03 17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03 1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02 5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01 25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02 24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02 26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01 run_vdwl: 147.043776354413 run_coul: 120.8001336586 run_stress: ! |2- 6.0714663732455847e+02 6.2725635024897929e+02 4.5374173505793243e+02 -3.0771637435262659e+02 -2.8793288214453245e+01 1.3172686539751524e+02 run_forces: ! |2 8 -2.0278669575384164e+01 2.2416739720380750e+01 5.7007587841926366e+01 10 6.4034493545834522e+01 -7.5459379892522009e+01 -7.5613081952827940e+01 11 -7.3900443422452895e+00 -6.7494602793513412e+00 -1.7185400273734476e+01 12 1.7678277368693390e+01 1.1269091689483144e+01 -6.5110753356592701e+00 13 7.2168896746806110e+00 -2.6444828106073990e+00 -4.2612461496077447e-01 14 -4.3479906208348362e+00 9.4719521998375111e-01 -7.1776577509678638e+00 21 -9.6780982404581639e+00 -8.5051107638770294e+00 3.4792566443434403e+01 22 -1.8186664032920348e+01 -5.4051689653752444e+00 -2.6632304684934020e+01 23 2.7110232310369650e+01 1.4702213669044736e+01 -7.2378949155518617e+00 2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01 3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01 4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00 6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02 7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01 19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00 15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00 18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00 20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00 9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01 27 1.6512708481313663e+00 -3.2507870515337615e+01 9.2893136573735475e+00 28 -2.3920411895363195e+01 8.5646513497662067e+00 -1.5561037429156526e+01 29 2.3043626623030995e+01 2.3800906665309942e+01 6.2424235576793725e+00 16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01 17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01 1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01 5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01 25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01 24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01 26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00 ...
unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml 0 → 100644 +100 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
