Loading src/pair_lj_cubic.cpp +17 −11 Original line number Original line Diff line number Diff line Loading @@ -129,8 +129,7 @@ void PairLJCubic::compute(int eflag, int vflag) if (rsq <= cut_inner_sq[itype][jtype]) if (rsq <= cut_inner_sq[itype][jtype]) evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); else else evdwl = epsilon[itype][jtype]* evdwl = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0); (PHIS + DPHIDS*t - A3*t*t*t/6.0); evdwl *= factor_lj; evdwl *= factor_lj; if (evflag) ev_tally(i,j,nlocal,newton_pair, if (evflag) ev_tally(i,j,nlocal,newton_pair, Loading Loading @@ -222,10 +221,11 @@ void PairLJCubic::coeff(int narg, char **arg) double PairLJCubic::init_one(int i, int j) double PairLJCubic::init_one(int i, int j) { { if (setflag[i][j] == 0) { if (setflag[i][j] == 0) { epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], epsilon[i][j] = epsilon[j][i] = mix_energy(epsilon[i][i],epsilon[j][j], sigma[i][i],sigma[j][j]); sigma[i][i],sigma[j][j]); sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); sigma[i][j] = sigma[j][i] = mix_distance(sigma[i][i],sigma[j][j]); cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); cut_inner[i][j] = cut_inner[j][i] = mix_distance(cut_inner[i][i], cut_inner[j][j]); cut[i][j] = mix_distance(cut[i][i],cut[j][j]); cut[i][j] = mix_distance(cut[i][i],cut[j][j]); } } Loading Loading @@ -329,6 +329,13 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, double r,t; double r,t; double rmin; double rmin; // this is a truncated potential with an implicit cutoff if (rsq >= cutsq[itype][jtype]) { fforce=0.0; return 0.0; } r2inv = 1.0/rsq; r2inv = 1.0/rsq; if (rsq <= cut_inner_sq[itype][jtype]) { if (rsq <= cut_inner_sq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; r6inv = r2inv*r2inv*r2inv; Loading @@ -344,8 +351,7 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, if (rsq <= cut_inner_sq[itype][jtype]) if (rsq <= cut_inner_sq[itype][jtype]) philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); else else philj = epsilon[itype][jtype]* philj = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0); (PHIS + DPHIDS*t - A3*t*t*t/6.0); return factor_lj*philj; return factor_lj*philj; } } src/pair_lj_cut_coul_wolf.cpp +1 −0 Original line number Original line Diff line number Diff line Loading @@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j) lj3[j][i] = lj3[i][j]; lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j]; cut_ljsq[j][i] = cut_ljsq[i][j]; // compute I,J contribution to long-range tail correction // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce // count total # of atoms of type I and J via Allreduce Loading src/pair_zbl.cpp +1 −1 Original line number Original line Diff line number Diff line Loading @@ -339,7 +339,7 @@ void PairZBL::read_restart_settings(FILE *fp) void PairZBL::write_data(FILE *fp) void PairZBL::write_data(FILE *fp) { { for (int i = 1; i <= atom->ntypes; i++) for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d %g\n",i,z[i]); fprintf(fp,"%d %g %g\n",i,z[i],z[i]); } } /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Loading unittest/force-styles/tests/mol-pair-lj_cubic.yaml 0 → 100644 +90 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 13:39:00 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/cubic pre_commands: ! "" post_commands: ! | pair_modify mix geometric input_file: in.fourmol pair_style: lj/cubic pair_coeff: ! | 1 1 0.02 2.0 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: ! "" natoms: 29 init_vdwl: 166.005266308562 init_coul: 0 init_stress: ! |2- 4.5860676757908186e+02 4.8091912919212928e+02 1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00 1.6145675857120941e+02 init_forces: ! |2 1 9.1849370411551270e+00 7.6268937957720553e+01 6.1726872441625311e+01 2 2.2858712118514426e+01 1.8809274242266209e+01 -2.6905829837199740e+01 3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01 4 -5.5341015869901478e-01 1.5206999898436971e-01 -3.9418368928369890e-01 5 -1.8042057425348118e-01 -3.0459951056385326e-01 8.7068483241007189e-01 6 -2.0038994438822397e+02 2.3344446299945159e+02 2.8487343926572851e+02 7 8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02 8 4.7943581255133857e+01 -2.1287511456246008e+01 1.4094503445180061e+02 9 1.1447552368270737e+01 1.2328709806786962e+01 5.0656476982000299e+01 10 1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01 11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01 12 1.7721533626133388e+00 6.3456329073685158e-01 -8.2372301448028962e-01 13 5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03 14 -2.4337021468262635e-01 4.6659433642728905e-02 -6.1110664501270184e-01 15 -2.1936997101927893e-02 5.9238263972968364e-01 2.1493099548264527e-01 16 1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02 17 -1.1020604609843586e+02 7.6481296254913858e+01 2.9430701446263464e+02 18 -1.6570656719723909e-02 -2.7996966177077785e-02 2.6456326954440619e-02 19 7.4243353115058947e-04 6.3524893127716046e-04 1.8675586277048476e-04 20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04 21 -1.1415041486189516e+01 -1.3016363071591645e+01 3.6007276733401099e+01 22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01 23 2.8642463575982458e+01 1.7191026881086707e+01 -8.9781146989020968e+00 24 5.8150644491939154e+00 -3.3774314134628064e+01 1.7867788752379695e+01 25 -2.3666545027773044e+01 3.8106021846559952e+00 -1.9896269873584632e+01 26 1.7843812244577855e+01 2.9960339884741117e+01 2.0167430316952100e+00 27 8.2825859209946024e+00 -3.6194570066818969e+01 1.4492694351988913e+01 28 -2.8773892796642542e+01 1.2366374307374247e+01 -1.9468877181285176e+01 29 2.0497044211022661e+01 2.3831279505404666e+01 4.9748677441078746e+00 run_vdwl: 79.459582219472 run_coul: 0 run_stress: ! |2- 2.8197379297818031e+02 3.0260558095059764e+02 3.8765574362116956e+02 -1.0905901632823100e+02 3.0930722299390514e+01 5.9721064287049053e+01 run_forces: ! |2 1 5.7364816733270043e+00 4.8826091245220319e+01 4.0484055230609655e+01 2 1.5152543625514337e+01 1.2330478535741458e+01 -1.7629500449007072e+01 3 -2.1945576997338240e+01 -5.9228685158029649e+01 -2.2165382878034098e+01 4 -5.5101442494614994e-01 1.6279902820586076e-01 -4.0083522160429147e-01 5 -1.6314686953713331e-01 -2.7035079466371192e-01 8.3673889091302278e-01 6 -1.0091977557231503e+02 9.9705750812750679e+01 2.7903332958229683e+01 7 2.3325576535716728e+00 -1.8741937876977101e+01 -9.8326617643256895e+01 8 7.4406947659069260e+00 -9.3083477405389781e-01 5.9587690755476338e+01 9 9.2198929941443168e+00 1.0023247338277198e+01 4.0746752969806359e+01 10 8.0632692845063744e+01 -9.0477073735512889e+01 -3.1328725861429071e+01 11 -2.1251972838611299e-01 -4.3086218339213173e-01 -7.4767276338663180e-01 12 1.6881949522637432e+00 6.7402869524616305e-01 -9.0424908298899653e-01 13 5.3581867495519786e-01 -2.0297962207577527e-01 -7.9144916257942836e-03 14 -2.1326514213286024e-01 3.2884447390125957e-02 -5.3175547144697932e-01 15 -3.5029703079029570e-02 6.0353442532597712e-01 2.3165386387703416e-01 16 3.1617401865739485e+01 -2.3194664672557987e+01 -8.0374807668659074e+01 17 -3.0297787034018821e+01 2.1146243292953393e+01 8.2614363246853188e+01 18 -1.6270158686193692e-02 -2.7332194137397819e-02 2.6134484038471462e-02 19 4.5449712778471369e-04 3.9472342243307532e-04 1.0871666744021695e-04 20 -4.5449712778471369e-04 -3.9472342243307532e-04 -1.0871666744021695e-04 21 -8.2830369813115379e+00 -8.8565148940098286e+00 2.6034439647522099e+01 22 -1.2775982418697025e+01 -3.2766248662529702e+00 -1.9601532969236267e+01 23 2.1059019400008562e+01 1.2133139760262798e+01 -6.4329066782858337e+00 24 7.2400848235609949e+00 -2.6724510040594957e+01 1.5960418840724049e+01 25 -2.1148553033910595e+01 3.1132710884148063e+00 -1.7903420226707137e+01 26 1.3900713253902822e+01 2.3607710307365942e+01 1.9310149243610120e+00 27 5.4940239114605429e+00 -2.6311053976203734e+01 9.5893098426576113e+00 28 -2.0254974355059364e+01 8.7487110559286130e+00 -1.3477284741487235e+01 29 1.4766811979998725e+01 1.7565534755378685e+01 3.8867004920868924e+00 ... unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml 0 → 100644 +91 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 00:52:20 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut/coul/dsf pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/cut/coul/dsf 0.25 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: ! | cut_coul 0 natoms: 29 init_vdwl: 749.23722617441 init_coul: -116.262344977046 init_stress: ! |2- 2.1559690526332674e+03 2.1546429476013286e+03 4.6244180998551219e+03 -7.5447402365545327e+02 1.8504455808808729e+01 6.7695730267452313e+02 init_forces: ! |2 1 -2.0808156386128875e+01 2.6957086130791299e+02 3.3326090971318513e+02 2 1.5814551930199607e+02 1.2722638191213301e+02 -1.8778417877357992e+02 3 -1.3528789408394141e+02 -3.8713169635665440e+02 -1.4565938153660241e+02 4 -7.8963289859331054e+00 2.1653613891950414e+00 -5.8931480934049096e+00 5 -3.0072182835505123e+00 -3.3464805910182025e+00 1.2050899730334212e+01 6 -8.3016883890559086e+02 9.6028173042198296e+02 1.1478145203564982e+03 7 5.7955227078482942e+01 -3.3539342136531616e+02 -1.7138119542632849e+03 8 1.4288599649816368e+02 -1.0506436966810415e+02 4.0261390713648416e+02 9 8.0884177926504492e+01 7.9628273791154371e+01 3.5170902116717753e+02 10 5.3092815485210508e+02 -6.1000616611715566e+02 -1.8382754774630030e+02 11 -3.2875398598292747e+00 -4.8096411322346020e+00 -1.0279557931929599e+01 12 2.0556137619248652e+01 9.9272748180430774e+00 -6.3580770931863322e+00 13 7.9845491508141011e+00 -3.1636482583498609e+00 -3.5177655945698394e-01 14 -4.5111986680277605e+00 1.1147206464951147e+00 -8.8738875068593419e+00 15 9.9620160740770874e-02 8.3369984383424995e+00 1.9558442246440959e+00 16 4.6247936237926092e+02 -3.3126238940620402e+02 -1.1872242337538216e+03 17 -4.5578949897782940e+02 3.2158614787482321e+02 1.1988210681189319e+03 18 5.4743180359302468e-01 5.4780648950666855e+00 -8.4728526417802055e+00 19 1.9226706737089745e+00 -1.0877183795948022e+00 5.9231411537706347e+00 20 -2.9958935389994625e+00 -4.2805725974254187e+00 4.4743849915310800e+00 21 -6.9654911235763876e+01 -7.6773975602253969e+01 2.1651975133017490e+02 22 -1.0630306626457015e+02 -2.6929397440473721e+01 -1.6338764301979273e+02 23 1.7547923090211452e+02 1.0420740357305588e+02 -5.2564346675296100e+01 24 3.4938527958193191e+01 -2.0179165973053423e+02 1.0678920320676332e+02 25 -1.4537840319930277e+02 2.0599963211501457e+01 -1.2126452947861416e+02 26 1.0986722946047200e+02 1.8094872474834830e+02 1.3832472715810626e+01 27 4.9510151487508807e+01 -2.1610573882407331e+02 8.6754624199142910e+01 28 -1.7591376903728431e+02 7.2834345714474324e+01 -1.1830263576328773e+02 29 1.2681873017384437e+02 1.4324062272686339e+02 3.1536002792748356e+01 run_vdwl: 147.008060446671 run_coul: -110.026726248646 run_stress: ! |2- 6.0820780927891394e+02 6.2909366518094589e+02 4.5592745072763000e+02 -3.0875653496511961e+02 -2.9254620305019234e+01 1.3119770070557351e+02 run_forces: ! |2 1 1.5134473114100514e+01 7.9297375288186558e+01 6.1698262280418547e+01 2 1.9492353335707506e+01 1.2180224387103351e+01 -2.5467933105054531e+01 3 -2.4608896877947512e+02 1.0335292833233845e+02 8.5076026047718685e+01 4 -8.8270143737980895e+00 3.3293325207604409e+00 -6.5208673798885481e+00 5 -2.3322397786389115e+00 -1.8342325065262206e+00 1.0393567860829311e+01 6 1.1541029697740895e+02 -9.9127814712810391e+01 -1.4177223344434583e+02 7 4.1974993705709425e+00 -1.0742404842162358e+01 -4.1304879342671640e+01 8 -2.0077233371171015e+01 2.2552627740809307e+01 5.6805752978480058e+01 9 1.3672700264225048e+01 6.2632211758933467e+00 5.3086665987173134e+01 10 6.4044904525894978e+01 -7.5494440377997009e+01 -7.5591655350112489e+01 11 -7.3602635664814038e+00 -6.8054310848539128e+00 -1.7159096031151137e+01 12 1.7518728056100517e+01 1.1390706161715798e+01 -6.5432337738239106e+00 13 7.2750817186047101e+00 -2.6817325061683714e+00 -4.3336909964440545e-01 14 -4.2823789423712100e+00 9.0575384542264037e-01 -7.1761774369663138e+00 15 -2.8162090674887824e-01 7.8029123227039587e+00 1.9463933868866656e+00 16 5.2669772525281886e+01 -6.8368610583394442e+01 1.3871320318988881e+01 17 -1.8329251167834933e+01 1.7480034704749944e+01 3.6736048055583765e+01 18 -4.8101459939687513e-01 5.6390181965229216e+00 -7.0115511912932771e+00 19 2.3578384879920895e+00 -1.3232181252999953e+00 5.7361264856213143e+00 20 -2.8026159459670557e+00 -4.2259620416431369e+00 3.7472616397975669e+00 21 -9.8227228644506184e+00 -8.7706594518178385e+00 3.5182632283387818e+01 22 -1.8061043512597657e+01 -5.3220336438674192e+00 -2.6849515155237750e+01 23 2.7161077168088735e+01 1.4826995938586842e+01 -7.4311155016693373e+00 24 1.1514028586814977e+01 -3.1384307041140335e+01 2.0791376280617694e+01 25 -2.9773910254299999e+01 3.0778136679510091e+00 -2.4785715622181414e+01 26 1.7398251997633054e+01 2.8016682306841474e+01 3.0305957884268930e+00 27 1.9298037775719799e+00 -3.3193477501971017e+01 9.6773389871286284e+00 28 -2.4055552109743736e+01 8.9967277703321518e+00 -1.5744714093244385e+01 29 2.2799020266979589e+01 2.4161970059734259e+01 6.0126881462259378e+00 ... Loading
src/pair_lj_cubic.cpp +17 −11 Original line number Original line Diff line number Diff line Loading @@ -129,8 +129,7 @@ void PairLJCubic::compute(int eflag, int vflag) if (rsq <= cut_inner_sq[itype][jtype]) if (rsq <= cut_inner_sq[itype][jtype]) evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); else else evdwl = epsilon[itype][jtype]* evdwl = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0); (PHIS + DPHIDS*t - A3*t*t*t/6.0); evdwl *= factor_lj; evdwl *= factor_lj; if (evflag) ev_tally(i,j,nlocal,newton_pair, if (evflag) ev_tally(i,j,nlocal,newton_pair, Loading Loading @@ -222,10 +221,11 @@ void PairLJCubic::coeff(int narg, char **arg) double PairLJCubic::init_one(int i, int j) double PairLJCubic::init_one(int i, int j) { { if (setflag[i][j] == 0) { if (setflag[i][j] == 0) { epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], epsilon[i][j] = epsilon[j][i] = mix_energy(epsilon[i][i],epsilon[j][j], sigma[i][i],sigma[j][j]); sigma[i][i],sigma[j][j]); sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); sigma[i][j] = sigma[j][i] = mix_distance(sigma[i][i],sigma[j][j]); cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); cut_inner[i][j] = cut_inner[j][i] = mix_distance(cut_inner[i][i], cut_inner[j][j]); cut[i][j] = mix_distance(cut[i][i],cut[j][j]); cut[i][j] = mix_distance(cut[i][i],cut[j][j]); } } Loading Loading @@ -329,6 +329,13 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, double r,t; double r,t; double rmin; double rmin; // this is a truncated potential with an implicit cutoff if (rsq >= cutsq[itype][jtype]) { fforce=0.0; return 0.0; } r2inv = 1.0/rsq; r2inv = 1.0/rsq; if (rsq <= cut_inner_sq[itype][jtype]) { if (rsq <= cut_inner_sq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; r6inv = r2inv*r2inv*r2inv; Loading @@ -344,8 +351,7 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, if (rsq <= cut_inner_sq[itype][jtype]) if (rsq <= cut_inner_sq[itype][jtype]) philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]); else else philj = epsilon[itype][jtype]* philj = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0); (PHIS + DPHIDS*t - A3*t*t*t/6.0); return factor_lj*philj; return factor_lj*philj; } }
src/pair_lj_cut_coul_wolf.cpp +1 −0 Original line number Original line Diff line number Diff line Loading @@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j) lj3[j][i] = lj3[i][j]; lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; lj4[j][i] = lj4[i][j]; offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j]; cut_ljsq[j][i] = cut_ljsq[i][j]; // compute I,J contribution to long-range tail correction // compute I,J contribution to long-range tail correction // count total # of atoms of type I and J via Allreduce // count total # of atoms of type I and J via Allreduce Loading
src/pair_zbl.cpp +1 −1 Original line number Original line Diff line number Diff line Loading @@ -339,7 +339,7 @@ void PairZBL::read_restart_settings(FILE *fp) void PairZBL::write_data(FILE *fp) void PairZBL::write_data(FILE *fp) { { for (int i = 1; i <= atom->ntypes; i++) for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d %g\n",i,z[i]); fprintf(fp,"%d %g %g\n",i,z[i],z[i]); } } /* ---------------------------------------------------------------------- /* ---------------------------------------------------------------------- Loading
unittest/force-styles/tests/mol-pair-lj_cubic.yaml 0 → 100644 +90 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 13:39:00 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/cubic pre_commands: ! "" post_commands: ! | pair_modify mix geometric input_file: in.fourmol pair_style: lj/cubic pair_coeff: ! | 1 1 0.02 2.0 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: ! "" natoms: 29 init_vdwl: 166.005266308562 init_coul: 0 init_stress: ! |2- 4.5860676757908186e+02 4.8091912919212928e+02 1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00 1.6145675857120941e+02 init_forces: ! |2 1 9.1849370411551270e+00 7.6268937957720553e+01 6.1726872441625311e+01 2 2.2858712118514426e+01 1.8809274242266209e+01 -2.6905829837199740e+01 3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01 4 -5.5341015869901478e-01 1.5206999898436971e-01 -3.9418368928369890e-01 5 -1.8042057425348118e-01 -3.0459951056385326e-01 8.7068483241007189e-01 6 -2.0038994438822397e+02 2.3344446299945159e+02 2.8487343926572851e+02 7 8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02 8 4.7943581255133857e+01 -2.1287511456246008e+01 1.4094503445180061e+02 9 1.1447552368270737e+01 1.2328709806786962e+01 5.0656476982000299e+01 10 1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01 11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01 12 1.7721533626133388e+00 6.3456329073685158e-01 -8.2372301448028962e-01 13 5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03 14 -2.4337021468262635e-01 4.6659433642728905e-02 -6.1110664501270184e-01 15 -2.1936997101927893e-02 5.9238263972968364e-01 2.1493099548264527e-01 16 1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02 17 -1.1020604609843586e+02 7.6481296254913858e+01 2.9430701446263464e+02 18 -1.6570656719723909e-02 -2.7996966177077785e-02 2.6456326954440619e-02 19 7.4243353115058947e-04 6.3524893127716046e-04 1.8675586277048476e-04 20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04 21 -1.1415041486189516e+01 -1.3016363071591645e+01 3.6007276733401099e+01 22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01 23 2.8642463575982458e+01 1.7191026881086707e+01 -8.9781146989020968e+00 24 5.8150644491939154e+00 -3.3774314134628064e+01 1.7867788752379695e+01 25 -2.3666545027773044e+01 3.8106021846559952e+00 -1.9896269873584632e+01 26 1.7843812244577855e+01 2.9960339884741117e+01 2.0167430316952100e+00 27 8.2825859209946024e+00 -3.6194570066818969e+01 1.4492694351988913e+01 28 -2.8773892796642542e+01 1.2366374307374247e+01 -1.9468877181285176e+01 29 2.0497044211022661e+01 2.3831279505404666e+01 4.9748677441078746e+00 run_vdwl: 79.459582219472 run_coul: 0 run_stress: ! |2- 2.8197379297818031e+02 3.0260558095059764e+02 3.8765574362116956e+02 -1.0905901632823100e+02 3.0930722299390514e+01 5.9721064287049053e+01 run_forces: ! |2 1 5.7364816733270043e+00 4.8826091245220319e+01 4.0484055230609655e+01 2 1.5152543625514337e+01 1.2330478535741458e+01 -1.7629500449007072e+01 3 -2.1945576997338240e+01 -5.9228685158029649e+01 -2.2165382878034098e+01 4 -5.5101442494614994e-01 1.6279902820586076e-01 -4.0083522160429147e-01 5 -1.6314686953713331e-01 -2.7035079466371192e-01 8.3673889091302278e-01 6 -1.0091977557231503e+02 9.9705750812750679e+01 2.7903332958229683e+01 7 2.3325576535716728e+00 -1.8741937876977101e+01 -9.8326617643256895e+01 8 7.4406947659069260e+00 -9.3083477405389781e-01 5.9587690755476338e+01 9 9.2198929941443168e+00 1.0023247338277198e+01 4.0746752969806359e+01 10 8.0632692845063744e+01 -9.0477073735512889e+01 -3.1328725861429071e+01 11 -2.1251972838611299e-01 -4.3086218339213173e-01 -7.4767276338663180e-01 12 1.6881949522637432e+00 6.7402869524616305e-01 -9.0424908298899653e-01 13 5.3581867495519786e-01 -2.0297962207577527e-01 -7.9144916257942836e-03 14 -2.1326514213286024e-01 3.2884447390125957e-02 -5.3175547144697932e-01 15 -3.5029703079029570e-02 6.0353442532597712e-01 2.3165386387703416e-01 16 3.1617401865739485e+01 -2.3194664672557987e+01 -8.0374807668659074e+01 17 -3.0297787034018821e+01 2.1146243292953393e+01 8.2614363246853188e+01 18 -1.6270158686193692e-02 -2.7332194137397819e-02 2.6134484038471462e-02 19 4.5449712778471369e-04 3.9472342243307532e-04 1.0871666744021695e-04 20 -4.5449712778471369e-04 -3.9472342243307532e-04 -1.0871666744021695e-04 21 -8.2830369813115379e+00 -8.8565148940098286e+00 2.6034439647522099e+01 22 -1.2775982418697025e+01 -3.2766248662529702e+00 -1.9601532969236267e+01 23 2.1059019400008562e+01 1.2133139760262798e+01 -6.4329066782858337e+00 24 7.2400848235609949e+00 -2.6724510040594957e+01 1.5960418840724049e+01 25 -2.1148553033910595e+01 3.1132710884148063e+00 -1.7903420226707137e+01 26 1.3900713253902822e+01 2.3607710307365942e+01 1.9310149243610120e+00 27 5.4940239114605429e+00 -2.6311053976203734e+01 9.5893098426576113e+00 28 -2.0254974355059364e+01 8.7487110559286130e+00 -1.3477284741487235e+01 29 1.4766811979998725e+01 1.7565534755378685e+01 3.8867004920868924e+00 ...
unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml 0 → 100644 +91 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Fri Jul 31 00:52:20 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut/coul/dsf pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/cut/coul/dsf 0.25 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: ! | cut_coul 0 natoms: 29 init_vdwl: 749.23722617441 init_coul: -116.262344977046 init_stress: ! |2- 2.1559690526332674e+03 2.1546429476013286e+03 4.6244180998551219e+03 -7.5447402365545327e+02 1.8504455808808729e+01 6.7695730267452313e+02 init_forces: ! |2 1 -2.0808156386128875e+01 2.6957086130791299e+02 3.3326090971318513e+02 2 1.5814551930199607e+02 1.2722638191213301e+02 -1.8778417877357992e+02 3 -1.3528789408394141e+02 -3.8713169635665440e+02 -1.4565938153660241e+02 4 -7.8963289859331054e+00 2.1653613891950414e+00 -5.8931480934049096e+00 5 -3.0072182835505123e+00 -3.3464805910182025e+00 1.2050899730334212e+01 6 -8.3016883890559086e+02 9.6028173042198296e+02 1.1478145203564982e+03 7 5.7955227078482942e+01 -3.3539342136531616e+02 -1.7138119542632849e+03 8 1.4288599649816368e+02 -1.0506436966810415e+02 4.0261390713648416e+02 9 8.0884177926504492e+01 7.9628273791154371e+01 3.5170902116717753e+02 10 5.3092815485210508e+02 -6.1000616611715566e+02 -1.8382754774630030e+02 11 -3.2875398598292747e+00 -4.8096411322346020e+00 -1.0279557931929599e+01 12 2.0556137619248652e+01 9.9272748180430774e+00 -6.3580770931863322e+00 13 7.9845491508141011e+00 -3.1636482583498609e+00 -3.5177655945698394e-01 14 -4.5111986680277605e+00 1.1147206464951147e+00 -8.8738875068593419e+00 15 9.9620160740770874e-02 8.3369984383424995e+00 1.9558442246440959e+00 16 4.6247936237926092e+02 -3.3126238940620402e+02 -1.1872242337538216e+03 17 -4.5578949897782940e+02 3.2158614787482321e+02 1.1988210681189319e+03 18 5.4743180359302468e-01 5.4780648950666855e+00 -8.4728526417802055e+00 19 1.9226706737089745e+00 -1.0877183795948022e+00 5.9231411537706347e+00 20 -2.9958935389994625e+00 -4.2805725974254187e+00 4.4743849915310800e+00 21 -6.9654911235763876e+01 -7.6773975602253969e+01 2.1651975133017490e+02 22 -1.0630306626457015e+02 -2.6929397440473721e+01 -1.6338764301979273e+02 23 1.7547923090211452e+02 1.0420740357305588e+02 -5.2564346675296100e+01 24 3.4938527958193191e+01 -2.0179165973053423e+02 1.0678920320676332e+02 25 -1.4537840319930277e+02 2.0599963211501457e+01 -1.2126452947861416e+02 26 1.0986722946047200e+02 1.8094872474834830e+02 1.3832472715810626e+01 27 4.9510151487508807e+01 -2.1610573882407331e+02 8.6754624199142910e+01 28 -1.7591376903728431e+02 7.2834345714474324e+01 -1.1830263576328773e+02 29 1.2681873017384437e+02 1.4324062272686339e+02 3.1536002792748356e+01 run_vdwl: 147.008060446671 run_coul: -110.026726248646 run_stress: ! |2- 6.0820780927891394e+02 6.2909366518094589e+02 4.5592745072763000e+02 -3.0875653496511961e+02 -2.9254620305019234e+01 1.3119770070557351e+02 run_forces: ! |2 1 1.5134473114100514e+01 7.9297375288186558e+01 6.1698262280418547e+01 2 1.9492353335707506e+01 1.2180224387103351e+01 -2.5467933105054531e+01 3 -2.4608896877947512e+02 1.0335292833233845e+02 8.5076026047718685e+01 4 -8.8270143737980895e+00 3.3293325207604409e+00 -6.5208673798885481e+00 5 -2.3322397786389115e+00 -1.8342325065262206e+00 1.0393567860829311e+01 6 1.1541029697740895e+02 -9.9127814712810391e+01 -1.4177223344434583e+02 7 4.1974993705709425e+00 -1.0742404842162358e+01 -4.1304879342671640e+01 8 -2.0077233371171015e+01 2.2552627740809307e+01 5.6805752978480058e+01 9 1.3672700264225048e+01 6.2632211758933467e+00 5.3086665987173134e+01 10 6.4044904525894978e+01 -7.5494440377997009e+01 -7.5591655350112489e+01 11 -7.3602635664814038e+00 -6.8054310848539128e+00 -1.7159096031151137e+01 12 1.7518728056100517e+01 1.1390706161715798e+01 -6.5432337738239106e+00 13 7.2750817186047101e+00 -2.6817325061683714e+00 -4.3336909964440545e-01 14 -4.2823789423712100e+00 9.0575384542264037e-01 -7.1761774369663138e+00 15 -2.8162090674887824e-01 7.8029123227039587e+00 1.9463933868866656e+00 16 5.2669772525281886e+01 -6.8368610583394442e+01 1.3871320318988881e+01 17 -1.8329251167834933e+01 1.7480034704749944e+01 3.6736048055583765e+01 18 -4.8101459939687513e-01 5.6390181965229216e+00 -7.0115511912932771e+00 19 2.3578384879920895e+00 -1.3232181252999953e+00 5.7361264856213143e+00 20 -2.8026159459670557e+00 -4.2259620416431369e+00 3.7472616397975669e+00 21 -9.8227228644506184e+00 -8.7706594518178385e+00 3.5182632283387818e+01 22 -1.8061043512597657e+01 -5.3220336438674192e+00 -2.6849515155237750e+01 23 2.7161077168088735e+01 1.4826995938586842e+01 -7.4311155016693373e+00 24 1.1514028586814977e+01 -3.1384307041140335e+01 2.0791376280617694e+01 25 -2.9773910254299999e+01 3.0778136679510091e+00 -2.4785715622181414e+01 26 1.7398251997633054e+01 2.8016682306841474e+01 3.0305957884268930e+00 27 1.9298037775719799e+00 -3.3193477501971017e+01 9.6773389871286284e+00 28 -2.4055552109743736e+01 8.9967277703321518e+00 -1.5744714093244385e+01 29 2.2799020266979589e+01 2.4161970059734259e+01 6.0126881462259378e+00 ...
