diff --git a/unittest/force-styles/tests/kspace-ewald_tilted.yaml b/unittest/force-styles/tests/kspace-ewald_tilted.yaml new file mode 100644 index 0000000000..18d6278187 --- /dev/null +++ b/unittest/force-styles/tests/kspace-ewald_tilted.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 30 Jul 2021 +date_generated: Tue Aug 24 16:00:03 2021 +epsilon: 8.5e-14 +skip_tests: +prerequisites: ! | + atom full + pair coul/long + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + pair_modify compute no + group none empty + change_box all triclinic + change_box none xy final 0.5 xz final 0.5 yz final 0.5 + kspace_style ewald 1.0e-6 + kspace_modify gewald 0.3 +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 -5.3448670515756946e-01 7.8599782106382812e-02 2.0710927588803751e-01 + 2 2.2178420089971082e-01 -2.7643402434627568e-01 -1.2760374351052742e-01 + 3 -3.4754319998885001e-02 -9.3504708496478690e-03 1.9886382422593211e-02 + 4 1.6445863380462616e-01 2.8359395290019698e-02 -7.8729303809635401e-02 + 5 1.6233641307706351e-01 7.5986707200382503e-02 -3.6930511107003808e-02 + 6 5.6637631370696451e-01 4.1893463304019041e-01 -6.7664491982745634e-01 + 7 -3.3948920528780069e-01 -3.9999223701116160e-01 4.0048374439634377e-01 + 8 -1.4238445302733072e-01 -6.2030995164738334e-01 3.3646022882523446e-01 + 9 1.8321468690702236e-01 3.2329505791288987e-01 5.5419174179294289e-02 + 10 -5.1536377515236292e-02 1.1099268040025226e-01 -1.4084559805296692e-02 + 11 -8.4444394935712291e-02 1.5159947723172223e-01 -3.9463118427389220e-02 + 12 4.5970202214672301e-01 -4.2545537704155284e-01 3.2406840753999723e-02 + 13 -1.5666599035798093e-01 1.1527633374087305e-01 2.7654374124323384e-02 + 14 -1.7363583497646881e-01 1.3581078235758284e-01 1.0662571297963025e-02 + 15 -1.3881062069365652e-01 8.5530348257713926e-02 -1.3048746581823758e-02 + 16 -3.3884433626020932e-01 4.3401859035700502e-01 5.3769217618752685e-01 + 17 1.3001440137507966e-01 -4.1589115651366521e-01 -7.9670451166464484e-01 + 18 7.5681379375335611e-01 1.5582935725479723e+00 -1.4210097554885777e+00 + 19 -2.8085336420242663e-01 -7.8741407964003718e-01 7.8245857403750418e-01 + 20 -4.0594967301158125e-01 -7.0553497589712044e-01 7.5613349420219689e-01 + 21 5.0704592271800275e-01 5.6580880704147107e-01 -1.1619399232386021e+00 + 22 -2.8704161808189710e-01 -1.3216031203060810e-01 5.8097825566381744e-01 + 23 -2.8642030339820157e-01 -3.0776190804563458e-01 5.5724240346862619e-01 + 24 8.9772331662676536e-02 1.7084621364125749e+00 -3.1646797639105334e-01 + 25 1.3203890191695800e-01 -6.8368673665866730e-01 2.4609923757704671e-01 + 26 -2.4575213176251201e-01 -9.4797999409036526e-01 8.5244090147042331e-02 + 27 -8.6290089809075665e-01 1.6205604497958011e+00 -9.3012639603990466e-01 + 28 5.6895188209221181e-01 -9.0851861726847494e-01 5.3413668936060954e-01 + 29 4.2146072269782930e-01 -7.9103891265223736e-01 4.4268595335975636e-01 +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 -5.3334348792473663e-01 7.8785708829614623e-02 2.0952494330848997e-01 + 2 2.2047697818092868e-01 -2.7713623100478413e-01 -1.2893818878633795e-01 + 3 -3.4736144178054582e-02 -9.3340960282083715e-03 1.9999043638795875e-02 + 4 1.6460652383725125e-01 2.8241875764049424e-02 -7.9113572796586790e-02 + 5 1.6215649863110154e-01 7.5978103359921431e-02 -3.7484057379720333e-02 + 6 5.6599278205644532e-01 4.1851641614579382e-01 -6.7992950478127434e-01 + 7 -3.3968790345085564e-01 -4.0048941901454138e-01 4.0256715056329251e-01 + 8 -1.4127588913092420e-01 -6.2017022889258322e-01 3.3993571378136456e-01 + 9 1.8227911587148210e-01 3.2295764963388313e-01 5.3201479166533922e-02 + 10 -5.1700413623535821e-02 1.1111482057473794e-01 -1.4551185576318685e-02 + 11 -8.4630638764449165e-02 1.5198576029820277e-01 -3.9867702658817644e-02 + 12 4.6027933614580008e-01 -4.2553026862869375e-01 3.4381287211854843e-02 + 13 -1.5686137135126832e-01 1.1537512460453701e-01 2.7055222353983506e-02 + 14 -1.7378447342619111e-01 1.3594753630000173e-01 1.0206866580498939e-02 + 15 -1.3885301533726085e-01 8.5409407767259818e-02 -1.3828540594015035e-02 + 16 -3.4001275168031081e-01 4.3481964910483151e-01 5.3551094197240323e-01 + 17 1.3095652292939247e-01 -4.1543488278945484e-01 -7.9439775989272843e-01 + 18 7.6130155207510231e-01 1.5641161174020948e+00 -1.4166082689671402e+00 + 19 -2.8201484020970297e-01 -7.8931009820541154e-01 7.8114406552076276e-01 + 20 -4.0864600217287589e-01 -7.0869378747084499e-01 7.5398290929506750e-01 + 21 5.0731879438820993e-01 5.5710526946109051e-01 -1.1569855994010214e+00 + 22 -2.8670662557005039e-01 -1.2787743295502346e-01 5.7883709816985718e-01 + 23 -2.8655446637042009e-01 -3.0420640641646041e-01 5.5485906877201041e-01 + 24 9.1000147200901771e-02 1.7036643907704361e+00 -3.1478809556214382e-01 + 25 1.3087682966252198e-01 -6.8159119768456733e-01 2.4475033518411687e-01 + 26 -2.4585864030573110e-01 -9.4550397751699744e-01 8.4357627318536146e-02 + 27 -8.6391407541084209e-01 1.6204449844939783e+00 -9.2544999434421571e-01 + 28 5.6947333589361271e-01 -9.0807662135609435e-01 5.3159257072970112e-01 + 29 4.2186232203445834e-01 -7.9110816654676352e-01 4.4003614717305051e-01 +... diff --git a/unittest/force-styles/tests/kspace-pppm_tilted.yaml b/unittest/force-styles/tests/kspace-pppm_tilted.yaml new file mode 100644 index 0000000000..9e649fb584 --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_tilted.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 30 Jul 2021 +date_generated: Tue Aug 24 15:57:51 2021 +epsilon: 8.5e-14 +skip_tests: gpu +prerequisites: ! | + atom full + pair coul/long + kspace pppm +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + group none empty + change_box all triclinic + change_box none xy final 0.5 xz final 0.5 yz final 0.5 + kspace_style pppm 1.0e-6 + kspace_modify gewald 0.3 +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 -5.3455805973222437e-01 7.8698684976257607e-02 2.0711314888470955e-01 + 2 2.2184568573854779e-01 -2.7647431277628187e-01 -1.2757452052704132e-01 + 3 -3.4757340736885710e-02 -9.3470470522295339e-03 1.9885688602828643e-02 + 4 1.6445912101334906e-01 2.8345927313968042e-02 -7.8722927625643938e-02 + 5 1.6234688533111721e-01 7.5972054420001711e-02 -3.6936297075666272e-02 + 6 5.6653284543285287e-01 4.1888106452174662e-01 -6.7663104705782029e-01 + 7 -3.3961547966725153e-01 -4.0001344965273866e-01 4.0047632273598788e-01 + 8 -1.4242862568200385e-01 -6.2031296063117003e-01 3.3640454007119630e-01 + 9 1.8322344081844300e-01 3.2327686261589661e-01 5.5386729810616965e-02 + 10 -5.1553080010261633e-02 1.1100399113998416e-01 -1.4071507835405114e-02 + 11 -8.4457368938472652e-02 1.5161839580411990e-01 -3.9440958631538105e-02 + 12 4.5980547268228616e-01 -4.2545520083096022e-01 3.2346370702025180e-02 + 13 -1.5668051885818224e-01 1.1528021365610482e-01 2.7670519478048963e-02 + 14 -1.7366274753772379e-01 1.3580748800890222e-01 1.0678928186624024e-02 + 15 -1.3885054474562650e-01 8.5524833610521669e-02 -1.3032936810854641e-02 + 16 -3.3897150894267869e-01 4.3411449803827901e-01 5.3768221413168005e-01 + 17 1.3014158705307541e-01 -4.1604199493225014e-01 -7.9661148361636958e-01 + 18 7.5708876110784495e-01 1.5585543643937958e+00 -1.4210365830174345e+00 + 19 -2.8092848433130602e-01 -7.8754421733994284e-01 7.8241552040791995e-01 + 20 -4.0612757709741132e-01 -7.0559006327161899e-01 7.5613258856438037e-01 + 21 5.0705834349462331e-01 5.6563606920657128e-01 -1.1618762247785586e+00 + 22 -2.8713969353176505e-01 -1.3207924257384354e-01 5.8092858221716182e-01 + 23 -2.8635179770885089e-01 -3.0768005507572388e-01 5.5725013443463101e-01 + 24 8.9526815583228531e-02 1.7085267386261080e+00 -3.1637922752625725e-01 + 25 1.3221275453613066e-01 -6.8367421676295925e-01 2.4606100899682085e-01 + 26 -2.4566560537364829e-01 -9.4805075799955063e-01 8.5189439084190730e-02 + 27 -8.6309787765015977e-01 1.6208482668327251e+00 -9.3002361778513165e-01 + 28 5.6908530015070713e-01 -9.0863521385805213e-01 5.3409478726214277e-01 + 29 4.2151929760224643e-01 -7.9119072040766358e-01 4.4262080871675447e-01 +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 -5.3341524273838670e-01 7.8884674939725091e-02 2.0952884187592027e-01 + 2 2.2053862671009264e-01 -2.7717619362233042e-01 -1.2890890936582325e-01 + 3 -3.4739178886093409e-02 -9.3306643617397569e-03 1.9998343085423885e-02 + 4 1.6460700475024034e-01 2.8228421828984558e-02 -7.9107215740923997e-02 + 5 1.6216701187759877e-01 7.5963404417154726e-02 -3.7489825158728236e-02 + 6 5.6614970689446376e-01 4.1846264904575808e-01 -6.7991524653327151e-01 + 7 -3.3981435908481461e-01 -4.0051061086052664e-01 4.0255950152039277e-01 + 8 -1.4132007772975100e-01 -6.2017341508474122e-01 3.3987971621673863e-01 + 9 1.8228775562277319e-01 3.2293964093791572e-01 5.3169053903539536e-02 + 10 -5.1717127183107316e-02 1.1112616730977573e-01 -1.4538101134574682e-02 + 11 -8.4643572966643127e-02 1.5200466657141215e-01 -3.9845494278253207e-02 + 12 4.6038275088773778e-01 -4.2553018369271028e-01 3.4320674023104583e-02 + 13 -1.5687586888416111e-01 1.1537899385275338e-01 2.7071393350961193e-02 + 14 -1.7381133625143649e-01 1.3594429135543404e-01 1.0223314006551567e-02 + 15 -1.3889297621381996e-01 8.5403895543124345e-02 -1.3812667490434579e-02 + 16 -3.4014003160232759e-01 4.3491574681114664e-01 5.3550096704789363e-01 + 17 1.3108396775726161e-01 -4.1558591174484305e-01 -7.9430457925084896e-01 + 18 7.6157630236804819e-01 1.5643765431579519e+00 -1.4166351052972370e+00 + 19 -2.8208991751960732e-01 -7.8944028837125158e-01 7.8110106092889642e-01 + 20 -4.0882363546770967e-01 -7.0874851093129665e-01 7.5398203566194200e-01 + 21 5.0733201140702333e-01 5.5693234394333690e-01 -1.1569217174451907e+00 + 22 -2.8680524489422227e-01 -1.2779625227872668e-01 5.7878726247278034e-01 + 23 -2.8648626378267200e-01 -3.0412446280189631e-01 5.5486674848935513e-01 + 24 9.0753920598062088e-02 1.7037291068699667e+00 -3.1469859811934520e-01 + 25 1.3105114795772563e-01 -6.8157888628951457e-01 2.4471165738173106e-01 + 26 -2.4577186819945190e-01 -9.4557474632785432e-01 8.4302506574447683e-02 + 27 -8.6411178235841868e-01 1.6207327144466275e+00 -9.2534662609109775e-01 + 28 5.6960687175236380e-01 -9.0819316709272491e-01 5.3155039440194063e-01 + 29 4.2192140517923227e-01 -7.9125996757091022e-01 4.3997061496410916e-01 +...