Loading unittest/force-styles/tests/kspace-msm.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:24:16 202 epsilon: 5e-14 epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm Loading unittest/force-styles/tests/kspace-msm_cg.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:31:50 202 epsilon: 5e-14 epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm Loading unittest/force-styles/tests/kspace-pppm_disp.yaml +62 −62 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 22:42:46 202 date_generated: Sun Jul 5 00:09:10 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -9,10 +9,10 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify compute no kspace_style pppm/disp 1.0e-6 kspace_style pppm/disp 1.0e-5 kspace_modify gewald 0.3 kspace_modify force/disp/real 0.0001 kspace_modify force/disp/kspace 0.0001 kspace_modify force/disp/real 0.001 kspace_modify force/disp/kspace 0.005 input_file: in.fourmol pair_style: lj/long/coul/long long long 8.0 pair_coeff: ! | Loading @@ -32,67 +32,67 @@ 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 21 5.1856078985868748e-01 5.4286369900383946e-01 -1.1629548448112217e+00 22 -2.9453203186310561e-01 -1.2298517581800579e-01 5.8298446327656417e-01 23 -2.8798525508617628e-01 -2.9277384310982069e-01 5.5631883230473311e-01 19 -2.5943625055063552e-01 -7.7424664817058075e-01 7.7105598825784205e-01 18 7.3073447842843697e-01 1.5456517706476165e+00 -1.3881786189152425e+00 20 -3.9409193306020063e-01 -7.0311103081800397e-01 7.3171724735825838e-01 28 5.7118802318719697e-01 -9.1790362144713655e-01 5.4063664762362018e-01 4 1.6298334392186001e-01 2.8852998121155785e-02 -7.8001870192804301e-02 10 -5.1688860412299732e-02 1.1069131972556998e-01 -1.4422029760641018e-02 11 -8.4689879014877567e-02 1.5099315128201385e-01 -3.9231342171032482e-02 12 4.5754413592856324e-01 -4.2644798732419203e-01 3.4587713272776099e-02 14 -1.7231427635439311e-01 1.3653099051440773e-01 1.0392517900382616e-02 3 -3.4442019204993776e-02 -9.3084265705559201e-03 1.9948062593918476e-02 6 5.6503043750681547e-01 4.1669523695312694e-01 -6.7638762789940177e-01 7 -3.4224573609225761e-01 -3.9969025648193807e-01 3.9331747574353598e-01 15 -1.3787738525453136e-01 8.5569383313900890e-02 -1.4365596088639342e-02 8 -1.4133104817558173e-01 -6.1685379025178266e-01 3.3931746247275690e-01 9 1.8219762842629447e-01 3.2009822438506108e-01 5.0881307415430344e-02 16 -3.4322564049767529e-01 4.3371634002719467e-01 5.3259611461996559e-01 17 1.3414272902027827e-01 -4.1322529619989523e-01 -7.8812436023822330e-01 5 1.6024289215274939e-01 7.5428818243420681e-02 -3.7746221021847375e-02 13 -1.5596780771652480e-01 1.1607584791853871e-01 2.6865880727318679e-02 2 2.1712968391252865e-01 -2.7928074366230488e-01 -1.3471540092050271e-01 1 -5.2239274595260377e-01 8.2051545838638926e-02 2.1533594872577796e-01 27 -8.5917998608368551e-01 1.6512375345809682e+00 -9.3680672469647241e-01 29 4.1157232710948077e-01 -8.0588020597430854e-01 4.4297396621273438e-01 24 6.2753212289143226e-02 1.7443957850078431e+00 -2.7814103511631749e-01 25 1.2986161847566247e-01 -7.0443921851059021e-01 2.2578528893289138e-01 26 -2.2254044489815408e-01 -9.7470640122418017e-01 7.4360754393838199e-02 21 5.2223112515935077e-01 5.4476433428942472e-01 -1.1620030324714532e+00 22 -2.9674026307037749e-01 -1.2393772204030629e-01 5.8291161021293048e-01 23 -2.8919059904432304e-01 -2.9368270756633291e-01 5.5540981906732922e-01 19 -2.5994384023656381e-01 -7.7517826388965827e-01 7.7021934068569220e-01 18 7.3157330258214515e-01 1.5489482789838600e+00 -1.3886759643021898e+00 20 -3.9411682110893148e-01 -7.0461883122176894e-01 7.3074407036977063e-01 28 5.7233369717830973e-01 -9.1900535738803657e-01 5.4102144206518910e-01 4 1.6329130080719739e-01 2.8752524276223847e-02 -7.7960410108562639e-02 10 -5.1743614778968085e-02 1.1091069733115341e-01 -1.4019672739533105e-02 11 -8.4698232699153428e-02 1.5123908093370284e-01 -3.9061867334596947e-02 12 4.5821265985918885e-01 -4.2701100184487301e-01 3.3628828039497106e-02 14 -1.7220549304319760e-01 1.3669473291949258e-01 1.0267087464339856e-02 3 -3.4518709153708312e-02 -9.3001080049237364e-03 2.0002211399563149e-02 6 5.6558193456878225e-01 4.1825278781535413e-01 -6.7356377205000872e-01 7 -3.4246907553829470e-01 -4.0203034068539817e-01 3.9230943444094096e-01 15 -1.3815596163037144e-01 8.5648491873464586e-02 -1.3897572957233413e-02 8 -1.4029940227025600e-01 -6.1839017160370335e-01 3.3895504431721296e-01 9 1.8168826080155961e-01 3.2053328815713794e-01 4.9233537913237556e-02 16 -3.4357434731045072e-01 4.3388912181895134e-01 5.3046414756915916e-01 17 1.3436501554871233e-01 -4.1287504045199513e-01 -7.8558448995394370e-01 5 1.6067764440378296e-01 7.5402110442323797e-02 -3.8073791667311015e-02 13 -1.5620121629090153e-01 1.1618717373570417e-01 2.7061843709194469e-02 2 2.1689517071083064e-01 -2.7966777884161881e-01 -1.3438636351397545e-01 1 -5.2435445247283552e-01 8.3349802583002702e-02 2.1734300093355746e-01 27 -8.6334179761495189e-01 1.6547459335056456e+00 -9.3749942149069254e-01 29 4.1405074270220321e-01 -8.0822054524749243e-01 4.4336335585834635e-01 24 6.6751587015483935e-02 1.7449076805351524e+00 -2.7959296247101839e-01 25 1.2763625869013798e-01 -7.0462634983469008e-01 2.2657509311708701e-01 26 -2.2373487376439977e-01 -9.7568182057979824e-01 7.4809453897470679e-02 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 21 5.2066009701960314e-01 4.5571443305100623e-01 -1.1108598518333677e+00 22 -2.9107834629616586e-01 -8.0497477522859240e-02 5.6024739859315908e-01 23 -2.8876713264899745e-01 -2.5703387167930841e-01 5.3126570284262120e-01 19 -2.7106696834001293e-01 -7.9194312621714946e-01 7.5606651211432185e-01 18 7.7452008995829946e-01 1.6011444047726655e+00 -1.3411322168113018e+00 20 -4.2067655928384373e-01 -7.3392054945806307e-01 7.0888202959420465e-01 28 5.7554532172587547e-01 -9.1140444939432919e-01 5.1430957347148387e-01 4 1.6407381855056383e-01 2.7543938475130193e-02 -8.1661581356721150e-02 10 -5.3416314221740278e-02 1.1162618983650968e-01 -1.9056641645871449e-02 11 -8.6656970242551659e-02 1.5453217880208570e-01 -4.3260381279499001e-02 12 4.6288691282310673e-01 -4.2627837746592667e-01 5.4462739370260041e-02 14 -1.7364037420795264e-01 1.3763067533091650e-01 5.7227400403418935e-03 3 -3.4158170757264558e-02 -9.1103261207296782e-03 2.1028676279207004e-02 6 5.5884729382593001e-01 4.1070142934376447e-01 -7.0845348633501992e-01 7 -3.4252252527437221e-01 -4.0296980894006790e-01 4.1421689645046306e-01 15 -1.3812467569056366e-01 8.4189156909136961e-02 -2.2189341342460447e-02 8 -1.2877561688365935e-01 -6.1352311889191036e-01 3.7338101000182949e-01 9 1.7184965325088697e-01 3.1557352568596020e-01 2.9184166119259117e-02 16 -3.5518552594903907e-01 4.4020942703743737e-01 5.1103809813358358e-01 17 1.4412978952630370e-01 -4.0716931379454907e-01 -7.6542748790711279e-01 5 1.5799678274593251e-01 7.5131693267264987e-02 -4.3093731778577164e-02 13 -1.5766510993381447e-01 1.1677248234706526e-01 2.0765584923218609e-02 2 2.0293760460299323e-01 -2.8570862018872928e-01 -1.4764907546753314e-01 1 -5.0900177582262485e-01 8.3541312455290506e-02 2.3847626961058718e-01 27 -8.6783221211897554e-01 1.6459489485709438e+00 -8.8842216441923438e-01 29 4.1454387039291690e-01 -8.0467652852066884e-01 4.1582695642803946e-01 24 7.7134065972372615e-02 1.6939505189398492e+00 -2.6162012559650094e-01 25 1.1769649020691619e-01 -6.8190526715829103e-01 2.1287906705716717e-01 26 -2.2425351293012197e-01 -9.4806947947244569e-01 6.5072664743451220e-02 21 5.2439318431794901e-01 4.5758179105996821e-01 -1.1098871964890038e+00 22 -2.9332904543762889e-01 -8.1446412559311329e-02 5.6013209397435304e-01 23 -2.9000480847347709e-01 -2.5791564110890142e-01 5.3037312577967721e-01 19 -2.7160526226436044e-01 -7.9291227879602744e-01 7.5520266547779380e-01 18 7.7534672311898500e-01 1.6045224553408504e+00 -1.3415940542350133e+00 20 -4.2067073613405370e-01 -7.3547251103165223e-01 7.0791040003582584e-01 28 5.7664851204580958e-01 -9.1249956089130624e-01 5.1469955262993239e-01 4 1.6438373502530673e-01 2.7441940405301728e-02 -8.1615371503183043e-02 10 -5.3469024054543533e-02 1.1184167603917412e-01 -1.8654878979966774e-02 11 -8.6660209019355158e-02 1.5477006526467960e-01 -4.3091545463425848e-02 12 4.6355464176780525e-01 -4.2682045206782754e-01 5.3496974696444100e-02 14 -1.7352387660876287e-01 1.3778155898528849e-01 5.6139016025480220e-03 3 -3.4234048104384109e-02 -9.1015874713007115e-03 2.1083404416076593e-02 6 5.5941228676199550e-01 4.1221869441491599e-01 -7.0564176413559809e-01 7 -3.4274893263470141e-01 -4.0528059127777771e-01 4.1318096483327083e-01 15 -1.3840333408815653e-01 8.4271099031796401e-02 -2.1720799488299507e-02 8 -1.2777293454084512e-01 -6.1501767174147171e-01 3.7303556413311678e-01 9 1.7136277006404335e-01 3.1598035915671635e-01 2.7526713981471197e-02 16 -3.5551213024667144e-01 4.4037756147175211e-01 5.0887664928278642e-01 17 1.4432977109510656e-01 -4.0683056537227558e-01 -7.6285063946774656e-01 5 1.5842516917697222e-01 7.5103990528937709e-02 -4.3424984281193339e-02 13 -1.5789989329551127e-01 1.1687908739432996e-01 2.0961753133582117e-02 2 2.0269474561523379e-01 -2.8606588239794223e-01 -1.4735225596996018e-01 1 -5.1093461453486033e-01 8.4815022085316230e-02 2.4050143047391598e-01 27 -8.7191819163696527e-01 1.6494367603842153e+00 -8.8912982282239583e-01 29 4.1699889708595378e-01 -8.0699636408609254e-01 4.1625136991022682e-01 24 8.1033095859629783e-02 1.6944167823938030e+00 -2.6303506597244464e-01 25 1.1553491354529748e-01 -6.8206587058617352e-01 2.1364870509113246e-01 26 -2.2543140440581158e-01 -9.4901345456898545e-01 6.5503109356079225e-02 ... unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml +62 −62 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:19:30 202 date_generated: Sun Jul 5 00:09:10 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -11,10 +11,10 @@ pre_commands: ! | variable newton_pair index on post_commands: ! | pair_modify compute no kspace_style pppm/disp/tip4p 1.0e-6 kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify gewald 0.3 kspace_modify force/disp/real 0.0001 kspace_modify force/disp/kspace 0.0001 kspace_modify force/disp/real 0.001 kspace_modify force/disp/kspace 0.005 input_file: in.fourmol pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 pair_coeff: ! | Loading @@ -38,67 +38,67 @@ 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 8 1.1921052013281253e-02 -6.6503918209860868e-01 3.6457469704491330e-01 10 -7.2960414935349924e-02 1.2459882585028222e-01 -2.0557716993348275e-02 11 -1.0864385081414353e-01 1.7076026016027895e-01 -5.0747096219289432e-02 12 4.8652542500940305e-01 -4.7999566181949144e-01 8.6577016567695966e-02 13 -1.5505219521063229e-01 1.3668728897159849e-01 2.3620779223336975e-03 14 -1.7702961022981278e-01 1.4726459133164208e-01 -5.8241115299402652e-03 21 2.7191955125138284e-01 2.3592012454531233e-01 -4.3880351254293687e-01 22 -1.5281287460953580e-01 1.7047539527384716e-02 2.4501695449451757e-01 23 -1.6433850813920003e-01 -1.6112835802816025e-01 2.0054716492755312e-01 2 2.1133683985122498e-01 -2.6863101648511045e-01 -1.0257536116283593e-01 3 -3.2007450413756362e-02 -8.5824787865343768e-03 1.9056083093946449e-02 4 1.6015900341430342e-01 2.0046662579227596e-02 -6.9115714659990252e-02 6 4.5048679008101356e-01 4.3413340917005583e-01 -6.5941453874466938e-01 7 -2.6428461219308247e-01 -4.1576175014123407e-01 3.6714823465530227e-01 19 -2.6581236077628323e-01 -7.9371904093338908e-01 8.2500579516527617e-01 15 -1.4813444747079152e-01 1.0169696968559958e-01 -2.7471996153223474e-02 18 7.5295016915104818e-01 1.5809149816866566e+00 -1.4824514969649685e+00 20 -4.0051255449368450e-01 -7.3079579168631792e-01 7.7304133246921658e-01 9 7.1395916814083055e-02 3.4478312717845389e-01 8.6964816062199482e-03 27 -5.8419070814590079e-01 8.8702468484970531e-01 -5.8766083152778048e-01 28 4.3685554906781909e-01 -5.0281523869171918e-01 3.5851691948742404e-01 29 2.2141953304197154e-01 -4.2425048766517970e-01 2.5409707779459040e-01 16 -4.8967391119482112e-01 5.2911039623142442e-01 5.3547659880485132e-01 17 2.9812723932656615e-01 -4.4985167945234245e-01 -7.8174248882224007e-01 1 -5.0659134735201472e-01 6.3236387720499110e-02 2.0345252443452966e-01 5 1.4373116845274278e-01 6.8642461993983911e-02 -4.1989955762468292e-02 25 9.7603553958211825e-02 -3.6007435717526981e-01 8.8424329329968132e-02 24 1.6352022168879171e-01 1.0183892047128646e+00 -3.9698469668323078e-03 26 -2.5590716714283324e-01 -6.1961187323161071e-01 -5.9668619747813442e-02 8 1.2955046496377255e-02 -6.6644318339745523e-01 3.6413943747418454e-01 10 -7.3015796048187712e-02 1.2480718880280404e-01 -2.0172970891751900e-02 11 -1.0863356587492712e-01 1.7097987412308799e-01 -5.0582903747712245e-02 12 4.8721176011348438e-01 -4.8041925657365342e-01 8.5681372934886105e-02 13 -1.5527402383934685e-01 1.3675962624595742e-01 2.5197322712719769e-03 14 -1.7692340864858530e-01 1.4738698088720562e-01 -5.9019771622772525e-03 21 2.7454045646002662e-01 2.3702010013833144e-01 -4.3872831501817877e-01 22 -1.5462653096694848e-01 1.6426358109309678e-02 2.4545871232911606e-01 23 -1.6487778785880655e-01 -1.6162636412695031e-01 2.0032606387423446e-01 2 2.1108632023333343e-01 -2.6901670462564520e-01 -1.0219854956792890e-01 3 -3.2085619077619629e-02 -8.5681369120191846e-03 1.9107147082695227e-02 4 1.6046739935898205e-01 1.9921909138252911e-02 -6.9077292077883864e-02 6 4.5108296364026562e-01 4.3544047459367274e-01 -6.5649868172247394e-01 7 -2.6454684885386442e-01 -4.1792035636128017e-01 3.6600344459045747e-01 19 -2.6634782620684344e-01 -7.9463098796675102e-01 8.2414723148849389e-01 15 -1.4842313193417747e-01 1.0174297897336357e-01 -2.7004743294477676e-02 18 7.5382626629171579e-01 1.5841852871626172e+00 -1.4828198597719542e+00 20 -4.0055894042256035e-01 -7.3228738017286865e-01 7.7202647028843197e-01 9 7.0863775649565766e-02 3.4518217463760981e-01 7.0803012542115136e-03 27 -5.8719851295758663e-01 8.8958963685605452e-01 -5.8809833244399468e-01 28 4.3733312341988884e-01 -5.0358296781125411e-01 3.5881031592387541e-01 29 2.2341867275925006e-01 -4.2588540611742609e-01 2.5444124758312692e-01 16 -4.9012763161915968e-01 5.2940273337397337e-01 5.3300042490327859e-01 17 2.9846543084066207e-01 -4.4974114769898949e-01 -7.7920864949751512e-01 1 -5.0859396563260495e-01 6.4569962692111751e-02 2.0536438319367664e-01 5 1.4418951508537778e-01 6.8595375215312185e-02 -4.2312434196436877e-02 25 9.5803452863627334e-02 -3.6014737758988280e-01 8.8669658849959268e-02 24 1.6665548817064685e-01 1.0184912063236231e+00 -4.5868189178091571e-03 26 -2.5666608144198566e-01 -6.2023259791911145e-01 -5.9584415731505476e-02 run_vdwl: 0 run_coul: 0 run_stress: ! 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unittest/force-styles/tests/kspace-msm.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:24:16 202 epsilon: 5e-14 epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm Loading
unittest/force-styles/tests/kspace-msm_cg.yaml +1 −1 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 16:31:50 202 epsilon: 5e-14 epsilon: 5e-11 prerequisites: ! | atom full pair coul/msm Loading
unittest/force-styles/tests/kspace-pppm_disp.yaml +62 −62 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 22:42:46 202 date_generated: Sun Jul 5 00:09:10 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -9,10 +9,10 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! | pair_modify compute no kspace_style pppm/disp 1.0e-6 kspace_style pppm/disp 1.0e-5 kspace_modify gewald 0.3 kspace_modify force/disp/real 0.0001 kspace_modify force/disp/kspace 0.0001 kspace_modify force/disp/real 0.001 kspace_modify force/disp/kspace 0.005 input_file: in.fourmol pair_style: lj/long/coul/long long long 8.0 pair_coeff: ! | Loading @@ -32,67 +32,67 @@ 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 21 5.1856078985868748e-01 5.4286369900383946e-01 -1.1629548448112217e+00 22 -2.9453203186310561e-01 -1.2298517581800579e-01 5.8298446327656417e-01 23 -2.8798525508617628e-01 -2.9277384310982069e-01 5.5631883230473311e-01 19 -2.5943625055063552e-01 -7.7424664817058075e-01 7.7105598825784205e-01 18 7.3073447842843697e-01 1.5456517706476165e+00 -1.3881786189152425e+00 20 -3.9409193306020063e-01 -7.0311103081800397e-01 7.3171724735825838e-01 28 5.7118802318719697e-01 -9.1790362144713655e-01 5.4063664762362018e-01 4 1.6298334392186001e-01 2.8852998121155785e-02 -7.8001870192804301e-02 10 -5.1688860412299732e-02 1.1069131972556998e-01 -1.4422029760641018e-02 11 -8.4689879014877567e-02 1.5099315128201385e-01 -3.9231342171032482e-02 12 4.5754413592856324e-01 -4.2644798732419203e-01 3.4587713272776099e-02 14 -1.7231427635439311e-01 1.3653099051440773e-01 1.0392517900382616e-02 3 -3.4442019204993776e-02 -9.3084265705559201e-03 1.9948062593918476e-02 6 5.6503043750681547e-01 4.1669523695312694e-01 -6.7638762789940177e-01 7 -3.4224573609225761e-01 -3.9969025648193807e-01 3.9331747574353598e-01 15 -1.3787738525453136e-01 8.5569383313900890e-02 -1.4365596088639342e-02 8 -1.4133104817558173e-01 -6.1685379025178266e-01 3.3931746247275690e-01 9 1.8219762842629447e-01 3.2009822438506108e-01 5.0881307415430344e-02 16 -3.4322564049767529e-01 4.3371634002719467e-01 5.3259611461996559e-01 17 1.3414272902027827e-01 -4.1322529619989523e-01 -7.8812436023822330e-01 5 1.6024289215274939e-01 7.5428818243420681e-02 -3.7746221021847375e-02 13 -1.5596780771652480e-01 1.1607584791853871e-01 2.6865880727318679e-02 2 2.1712968391252865e-01 -2.7928074366230488e-01 -1.3471540092050271e-01 1 -5.2239274595260377e-01 8.2051545838638926e-02 2.1533594872577796e-01 27 -8.5917998608368551e-01 1.6512375345809682e+00 -9.3680672469647241e-01 29 4.1157232710948077e-01 -8.0588020597430854e-01 4.4297396621273438e-01 24 6.2753212289143226e-02 1.7443957850078431e+00 -2.7814103511631749e-01 25 1.2986161847566247e-01 -7.0443921851059021e-01 2.2578528893289138e-01 26 -2.2254044489815408e-01 -9.7470640122418017e-01 7.4360754393838199e-02 21 5.2223112515935077e-01 5.4476433428942472e-01 -1.1620030324714532e+00 22 -2.9674026307037749e-01 -1.2393772204030629e-01 5.8291161021293048e-01 23 -2.8919059904432304e-01 -2.9368270756633291e-01 5.5540981906732922e-01 19 -2.5994384023656381e-01 -7.7517826388965827e-01 7.7021934068569220e-01 18 7.3157330258214515e-01 1.5489482789838600e+00 -1.3886759643021898e+00 20 -3.9411682110893148e-01 -7.0461883122176894e-01 7.3074407036977063e-01 28 5.7233369717830973e-01 -9.1900535738803657e-01 5.4102144206518910e-01 4 1.6329130080719739e-01 2.8752524276223847e-02 -7.7960410108562639e-02 10 -5.1743614778968085e-02 1.1091069733115341e-01 -1.4019672739533105e-02 11 -8.4698232699153428e-02 1.5123908093370284e-01 -3.9061867334596947e-02 12 4.5821265985918885e-01 -4.2701100184487301e-01 3.3628828039497106e-02 14 -1.7220549304319760e-01 1.3669473291949258e-01 1.0267087464339856e-02 3 -3.4518709153708312e-02 -9.3001080049237364e-03 2.0002211399563149e-02 6 5.6558193456878225e-01 4.1825278781535413e-01 -6.7356377205000872e-01 7 -3.4246907553829470e-01 -4.0203034068539817e-01 3.9230943444094096e-01 15 -1.3815596163037144e-01 8.5648491873464586e-02 -1.3897572957233413e-02 8 -1.4029940227025600e-01 -6.1839017160370335e-01 3.3895504431721296e-01 9 1.8168826080155961e-01 3.2053328815713794e-01 4.9233537913237556e-02 16 -3.4357434731045072e-01 4.3388912181895134e-01 5.3046414756915916e-01 17 1.3436501554871233e-01 -4.1287504045199513e-01 -7.8558448995394370e-01 5 1.6067764440378296e-01 7.5402110442323797e-02 -3.8073791667311015e-02 13 -1.5620121629090153e-01 1.1618717373570417e-01 2.7061843709194469e-02 2 2.1689517071083064e-01 -2.7966777884161881e-01 -1.3438636351397545e-01 1 -5.2435445247283552e-01 8.3349802583002702e-02 2.1734300093355746e-01 27 -8.6334179761495189e-01 1.6547459335056456e+00 -9.3749942149069254e-01 29 4.1405074270220321e-01 -8.0822054524749243e-01 4.4336335585834635e-01 24 6.6751587015483935e-02 1.7449076805351524e+00 -2.7959296247101839e-01 25 1.2763625869013798e-01 -7.0462634983469008e-01 2.2657509311708701e-01 26 -2.2373487376439977e-01 -9.7568182057979824e-01 7.4809453897470679e-02 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 21 5.2066009701960314e-01 4.5571443305100623e-01 -1.1108598518333677e+00 22 -2.9107834629616586e-01 -8.0497477522859240e-02 5.6024739859315908e-01 23 -2.8876713264899745e-01 -2.5703387167930841e-01 5.3126570284262120e-01 19 -2.7106696834001293e-01 -7.9194312621714946e-01 7.5606651211432185e-01 18 7.7452008995829946e-01 1.6011444047726655e+00 -1.3411322168113018e+00 20 -4.2067655928384373e-01 -7.3392054945806307e-01 7.0888202959420465e-01 28 5.7554532172587547e-01 -9.1140444939432919e-01 5.1430957347148387e-01 4 1.6407381855056383e-01 2.7543938475130193e-02 -8.1661581356721150e-02 10 -5.3416314221740278e-02 1.1162618983650968e-01 -1.9056641645871449e-02 11 -8.6656970242551659e-02 1.5453217880208570e-01 -4.3260381279499001e-02 12 4.6288691282310673e-01 -4.2627837746592667e-01 5.4462739370260041e-02 14 -1.7364037420795264e-01 1.3763067533091650e-01 5.7227400403418935e-03 3 -3.4158170757264558e-02 -9.1103261207296782e-03 2.1028676279207004e-02 6 5.5884729382593001e-01 4.1070142934376447e-01 -7.0845348633501992e-01 7 -3.4252252527437221e-01 -4.0296980894006790e-01 4.1421689645046306e-01 15 -1.3812467569056366e-01 8.4189156909136961e-02 -2.2189341342460447e-02 8 -1.2877561688365935e-01 -6.1352311889191036e-01 3.7338101000182949e-01 9 1.7184965325088697e-01 3.1557352568596020e-01 2.9184166119259117e-02 16 -3.5518552594903907e-01 4.4020942703743737e-01 5.1103809813358358e-01 17 1.4412978952630370e-01 -4.0716931379454907e-01 -7.6542748790711279e-01 5 1.5799678274593251e-01 7.5131693267264987e-02 -4.3093731778577164e-02 13 -1.5766510993381447e-01 1.1677248234706526e-01 2.0765584923218609e-02 2 2.0293760460299323e-01 -2.8570862018872928e-01 -1.4764907546753314e-01 1 -5.0900177582262485e-01 8.3541312455290506e-02 2.3847626961058718e-01 27 -8.6783221211897554e-01 1.6459489485709438e+00 -8.8842216441923438e-01 29 4.1454387039291690e-01 -8.0467652852066884e-01 4.1582695642803946e-01 24 7.7134065972372615e-02 1.6939505189398492e+00 -2.6162012559650094e-01 25 1.1769649020691619e-01 -6.8190526715829103e-01 2.1287906705716717e-01 26 -2.2425351293012197e-01 -9.4806947947244569e-01 6.5072664743451220e-02 21 5.2439318431794901e-01 4.5758179105996821e-01 -1.1098871964890038e+00 22 -2.9332904543762889e-01 -8.1446412559311329e-02 5.6013209397435304e-01 23 -2.9000480847347709e-01 -2.5791564110890142e-01 5.3037312577967721e-01 19 -2.7160526226436044e-01 -7.9291227879602744e-01 7.5520266547779380e-01 18 7.7534672311898500e-01 1.6045224553408504e+00 -1.3415940542350133e+00 20 -4.2067073613405370e-01 -7.3547251103165223e-01 7.0791040003582584e-01 28 5.7664851204580958e-01 -9.1249956089130624e-01 5.1469955262993239e-01 4 1.6438373502530673e-01 2.7441940405301728e-02 -8.1615371503183043e-02 10 -5.3469024054543533e-02 1.1184167603917412e-01 -1.8654878979966774e-02 11 -8.6660209019355158e-02 1.5477006526467960e-01 -4.3091545463425848e-02 12 4.6355464176780525e-01 -4.2682045206782754e-01 5.3496974696444100e-02 14 -1.7352387660876287e-01 1.3778155898528849e-01 5.6139016025480220e-03 3 -3.4234048104384109e-02 -9.1015874713007115e-03 2.1083404416076593e-02 6 5.5941228676199550e-01 4.1221869441491599e-01 -7.0564176413559809e-01 7 -3.4274893263470141e-01 -4.0528059127777771e-01 4.1318096483327083e-01 15 -1.3840333408815653e-01 8.4271099031796401e-02 -2.1720799488299507e-02 8 -1.2777293454084512e-01 -6.1501767174147171e-01 3.7303556413311678e-01 9 1.7136277006404335e-01 3.1598035915671635e-01 2.7526713981471197e-02 16 -3.5551213024667144e-01 4.4037756147175211e-01 5.0887664928278642e-01 17 1.4432977109510656e-01 -4.0683056537227558e-01 -7.6285063946774656e-01 5 1.5842516917697222e-01 7.5103990528937709e-02 -4.3424984281193339e-02 13 -1.5789989329551127e-01 1.1687908739432996e-01 2.0961753133582117e-02 2 2.0269474561523379e-01 -2.8606588239794223e-01 -1.4735225596996018e-01 1 -5.1093461453486033e-01 8.4815022085316230e-02 2.4050143047391598e-01 27 -8.7191819163696527e-01 1.6494367603842153e+00 -8.8912982282239583e-01 29 4.1699889708595378e-01 -8.0699636408609254e-01 4.1625136991022682e-01 24 8.1033095859629783e-02 1.6944167823938030e+00 -2.6303506597244464e-01 25 1.1553491354529748e-01 -6.8206587058617352e-01 2.1364870509113246e-01 26 -2.2543140440581158e-01 -9.4901345456898545e-01 6.5503109356079225e-02 ...
unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml +62 −62 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:19:30 202 date_generated: Sun Jul 5 00:09:10 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -11,10 +11,10 @@ pre_commands: ! | variable newton_pair index on post_commands: ! | pair_modify compute no kspace_style pppm/disp/tip4p 1.0e-6 kspace_style pppm/disp/tip4p 1.0e-5 kspace_modify gewald 0.3 kspace_modify force/disp/real 0.0001 kspace_modify force/disp/kspace 0.0001 kspace_modify force/disp/real 0.001 kspace_modify force/disp/kspace 0.005 input_file: in.fourmol pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0 pair_coeff: ! | Loading @@ -38,67 +38,67 @@ 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 8 1.1921052013281253e-02 -6.6503918209860868e-01 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unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml +67 −67 File changed.Preview size limit exceeded, changes collapsed. Show changes
