correct sign for repulsive term
This commit is contained in:
Axel Kohlmeyer
@ -107,7 +107,7 @@ void PairPedone::compute(int eflag, int vflag)
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r = sqrt(rsq);
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dr = r - r0[itype][jtype];
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dexp = exp(-alpha[itype][jtype] * dr);
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fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r6inv * r2inv;
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fpair = pedone1[itype][jtype] * (dexp * dexp - dexp) / r + pedone2[itype][jtype] * r6inv * r6inv * r2inv;
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fpair *= factor_lj;
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f[i][0] += delx * fpair;
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@ -120,7 +120,7 @@ void PairPedone::compute(int eflag, int vflag)
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}
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if (eflag) {
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evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv * r6inv -
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evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) + c0[itype][jtype] * r6inv * r6inv -
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offset[itype][jtype];
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evdwl *= factor_lj;
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}
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@ -362,10 +362,10 @@ double PairPedone::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq
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dexp = exp(-alpha[itype][jtype] * dr);
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r2inv = 1.0 / rsq;
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r6inv = r2inv * r2inv * r2inv;
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fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r - pedone2[itype][jtype] * r6inv * r6inv * r2inv;
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fforce = pedone1[itype][jtype] * (dexp * dexp - dexp) / r + pedone2[itype][jtype] * r6inv * r6inv * r2inv;
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fforce *= factor_lj;
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phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - c0[itype][jtype] * r6inv * r6inv -
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phi = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) + c0[itype][jtype] * r6inv * r6inv -
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offset[itype][jtype];
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return factor_lj * phi;
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}
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@ -1,7 +1,7 @@
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---
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lammps_version: 7 Feb 2024
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tags: generated
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date_generated: Tue Apr 9 00:55:35 2024
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tags:
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date_generated: Tue Apr 9 07:44:34 2024
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epsilon: 7.5e-13
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skip_tests:
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prerequisites: ! |
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@ -31,78 +31,78 @@ pair_coeff: ! |
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1 2 pedone 0.030211 2.241334 2.923245 5.0
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extract: ! ""
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natoms: 32
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init_vdwl: -0.0665310358219357
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init_vdwl: -0.05846735245123568
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init_coul: -127.6163776098739
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init_stress: ! |-
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-2.3798091859476976e+01 -4.4301374997327507e+01 -2.5216703497806876e+01 5.0033445416457871e+00 1.9280305667155409e-01 -5.7276232523726684e+01
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-2.3766889264059056e+01 -4.4271670366067475e+01 -2.5180846524036202e+01 5.0038886969182466e+00 1.8669335074554186e-01 -5.7263597257471289e+01
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init_forces: ! |2
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1 1.3073632326534870e+00 -3.2429738681742792e+00 -1.7099417191488684e+00
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2 -8.3705036138414046e-01 8.0353584266171616e+00 3.3913682687834732e+00
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3 1.0818560581145067e+00 6.9099132514034567e-01 6.1167556058935659e+00
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4 -6.2710844064358016e+00 -8.8172863711956779e+00 -6.6684534850188211e+00
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5 2.8009275201722472e-01 -1.4786965014380788e+00 2.1321277444024961e-01
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6 -9.9288989703360309e-02 3.0598447946183049e+00 2.6318103453792299e+00
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7 -3.0354727856072219e+00 1.3185608958051598e+00 3.6234871371363413e+00
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8 5.0107973369153367e+00 -4.9678283026883481e+00 -6.1723724169003669e+00
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9 -6.1984644705075898e+00 -2.9799814227893018e+00 -1.3748441482899776e+00
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10 6.8107536285568315e-02 -8.8739069067339749e+00 -3.7681638042376306e+00
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11 1.8234653652797568e+00 1.2131153395750858e+00 -4.4370356369254527e+00
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12 -3.9291120685394301e+00 8.8691853439950759e+00 -1.5692168730612222e+00
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13 4.6702794079865138e+00 -4.6169163979594021e+00 -1.3122734601037633e+00
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14 4.1773041925805263e-02 -2.3547324460288279e+00 -1.6447279353216786e+00
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15 2.0722365833660721e+00 -1.0019422555023627e+00 2.6104073487219348e+00
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16 4.2916783350614631e+00 5.5096169144968741e+00 2.3006724289969618e-01
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17 2.4082498440860594e+00 2.6696787176560446e+00 3.5128993885525173e+00
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18 3.4517652966369141e+00 -4.1426989575687410e+00 4.2176442979879578e+00
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19 -1.1176046147684231e+00 5.0328940398931588e+00 6.1257519380014980e+00
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20 4.7468509231464573e+00 4.2199469597557107e+00 -8.2329699129842933e+00
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21 5.0020061977281172e-01 -3.3647150847104186e+00 -3.4598887524741211e+00
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22 1.9520506419122936e+00 2.3651979923945348e+00 1.9720181797014360e+00
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23 3.2442966569252922e+00 9.2843216833145159e-01 4.6188329227490641e+00
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24 -4.6575946049950279e+00 1.0967687663839022e-01 -3.9976316192604568e+00
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25 -8.9413785020343148e+00 2.4727210607473626e+00 3.7067442709566585e+00
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26 1.1716874061013414e+00 -6.0736216396264444e+00 3.9845117464175828e-01
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27 2.1387870187759774e+00 -9.1435206138264991e-01 3.4581293398123467e+00
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28 -5.4478782535808978e+00 3.4790432145054266e+00 2.2429010192272485e+00
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29 -7.5671696619957425e+00 -1.4582005613587536e+00 -3.9567849389679175e+00
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30 3.1224812422083759e-01 1.3076893069851072e+00 1.5385761581288075e+00
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31 3.8386055680087514e+00 2.2553686132183399e+00 -1.3274695466879629e+00
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32 3.6897069703594849e+00 7.5053078678371288e-01 -9.7728316363125556e-01
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run_vdwl: -0.06742277561782369
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run_coul: -127.68271751195428
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1 1.3068329866550368e+00 -3.2426393314368136e+00 -1.7090059822217059e+00
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2 -8.3708962469663994e-01 8.0332716327131255e+00 3.3880696306892157e+00
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3 1.0817171269316166e+00 6.9121377930223904e-01 6.1164739509900095e+00
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4 -6.2705188270402727e+00 -8.8174699380428727e+00 -6.6683743935745587e+00
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5 2.8006317273000447e-01 -1.4785785338160322e+00 2.1291363801130675e-01
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6 -9.9407772093842439e-02 3.0597043453576771e+00 2.6317878547215199e+00
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7 -3.0340486322792599e+00 1.3184658303824097e+00 3.6223571622028894e+00
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8 5.0115915641263573e+00 -4.9677051620674799e+00 -6.1712277135681015e+00
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9 -6.1985573132343514e+00 -2.9794836727762029e+00 -1.3747449204783135e+00
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10 6.8202263133821162e-02 -8.8740995444094821e+00 -3.7669178307548044e+00
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11 1.8229752044042762e+00 1.2148573816886858e+00 -4.4347407582895784e+00
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12 -3.9294213238803009e+00 8.8686068238310583e+00 -1.5696200877040254e+00
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13 4.6671449089488757e+00 -4.6189653076982848e+00 -1.3124536997564062e+00
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14 4.5651421484368113e-02 -2.3521973378049634e+00 -1.6447916834323362e+00
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15 2.0718235766251047e+00 -1.0016787355222116e+00 2.6102514913196893e+00
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16 4.2906354719273310e+00 5.5091935314875675e+00 2.3081189742020186e-01
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17 2.4088963659786491e+00 2.6695675589930521e+00 3.5122235738936918e+00
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18 3.4512362576614999e+00 -4.1430347952161721e+00 4.2175118122911428e+00
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19 -1.1172781222643726e+00 5.0374260939675146e+00 6.1287692774066489e+00
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20 4.7466340882928550e+00 4.2198180415705018e+00 -8.2329099903756351e+00
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21 4.9922952432844170e-01 -3.3643476589192347e+00 -3.4586600244054257e+00
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22 1.9519912199733915e+00 2.3651493661604901e+00 1.9718930394593539e+00
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23 3.2436581993388014e+00 9.2909318945485386e-01 4.6199095913337018e+00
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24 -4.6577163797485408e+00 1.0944440231458034e-01 -3.9975755528276791e+00
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25 -8.9409463869190198e+00 2.4726478248668329e+00 3.7066236847004816e+00
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26 1.1745295461487557e+00 -6.0775548138182502e+00 3.9173262687577626e-01
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27 2.1387234883139223e+00 -9.1458060453528878e-01 3.4582641764483730e+00
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28 -5.4502482566484289e+00 3.4786802718788201e+00 2.2450528597292503e+00
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29 -7.5667651846088226e+00 -1.4577149705984696e+00 -3.9568568740165220e+00
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30 3.1230549128026425e-01 1.3068114717904746e+00 1.5378868153458369e+00
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31 3.8386185003687259e+00 2.2553073046534435e+00 -1.3273631790345837e+00
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32 3.6895374447617666e+00 7.5079155624842708e-01 -9.7729039239942395e-01
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run_vdwl: -0.05936305172833948
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run_coul: -127.68271387147016
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run_stress: ! |-
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-2.3806297178025492e+01 -4.4316895193195840e+01 -2.5254836072780368e+01 5.0209948497223582e+00 1.7055834472093545e-01 -5.7287494663992717e+01
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-2.3775085785175861e+01 -4.4287200358424037e+01 -2.5219014434426338e+01 5.0215354612619398e+00 1.6449805968891407e-01 -5.7274887432938485e+01
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run_forces: ! |2
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1 1.2997020641933310e+00 -3.2350239663736526e+00 -1.7050688745433809e+00
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2 -8.3572424066532003e-01 8.0402293765737038e+00 3.3956062545914456e+00
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3 1.0836471258632296e+00 6.9297747321803072e-01 6.1153135661464022e+00
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4 -6.2598313349821311e+00 -8.8203556192829566e+00 -6.6665767701465706e+00
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5 2.8322280654802090e-01 -1.4771118673264927e+00 2.1396008266630523e-01
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6 -1.0141638512639295e-01 3.0591784597279652e+00 2.6305945323204964e+00
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7 -3.0327048868034510e+00 1.3253988401192618e+00 3.6148521107105029e+00
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8 5.0057890914166592e+00 -4.9739784269295777e+00 -6.1692202056525005e+00
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9 -6.1952678012617710e+00 -2.9845508818852737e+00 -1.3859506135017998e+00
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10 7.2013973735063797e-02 -8.8713720462743293e+00 -3.7634558911332556e+00
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11 1.8266102164821385e+00 1.2110553137559839e+00 -4.4375333397769383e+00
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12 -3.9283678636529071e+00 8.8766836484577585e+00 -1.5675220249481900e+00
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13 4.6671019757569061e+00 -4.6201133188920203e+00 -1.3187332792825426e+00
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14 4.1324530662546217e-02 -2.3574074558279050e+00 -1.6491327637571114e+00
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15 2.0724652949927189e+00 -1.0072438369203511e+00 2.6085158617913011e+00
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16 4.2913453088923355e+00 5.5135935278125805e+00 2.3755962717306273e-01
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17 2.4090363829763493e+00 2.6711900471236665e+00 3.5092518478983830e+00
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18 3.4519384641582418e+00 -4.1370490877871635e+00 4.2170627035346584e+00
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19 -1.1267691964120170e+00 5.0181960916494441e+00 6.1207484114782122e+00
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20 4.7395717088127745e+00 4.2218111236699922e+00 -8.2319492899736098e+00
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21 5.0413228805427845e-01 -3.3662581690603286e+00 -3.4574827782114883e+00
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22 1.9368660298654901e+00 2.3535304623628788e+00 1.9730945530970232e+00
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23 3.2407032811058474e+00 9.3194240849096033e-01 4.6146963207580685e+00
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24 -4.6585790572421297e+00 1.1264779359215171e-01 -3.9896650383731758e+00
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25 -8.9353959619243408e+00 2.4769382206126074e+00 3.7113283637479162e+00
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26 1.1651058966335510e+00 -6.0789379918512596e+00 3.9471356227450671e-01
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27 2.1418176560595272e+00 -9.0723166884109441e-01 3.4625358129121455e+00
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28 -5.4304579326347566e+00 3.4796974840787547e+00 2.2387217391439576e+00
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29 -7.5603224440934609e+00 -1.4579783287307631e+00 -3.9593966192449592e+00
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30 3.1089926399240131e-01 1.2987447699936268e+00 1.5458045789601447e+00
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31 3.8408561944824031e+00 2.2573619234607474e+00 -1.3282018241396365e+00
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32 3.6806875501148628e+00 7.5343570128305359e-01 -9.7447061651936995e-01
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1 1.2991722692082786e+00 -3.2346896741423627e+00 -1.7041329770094276e+00
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2 -8.3577389730915552e-01 8.0381530163215924e+00 3.3923109270711151e+00
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3 1.0835047785054042e+00 6.9319911007073187e-01 6.1150295417259430e+00
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4 -6.2592674457409263e+00 -8.8205393549813724e+00 -6.6664974877688721e+00
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5 2.8319324224275277e-01 -1.4769949542028844e+00 2.1366042708413130e-01
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6 -1.0153594962155643e-01 3.0590371871661279e+00 2.6305719846785136e+00
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7 -3.0312781169981404e+00 1.3253014477860192e+00 3.6137212324460495e+00
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8 5.0065920194766118e+00 -4.9738538898220481e+00 -6.1680653045217282e+00
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9 -6.1953589072633033e+00 -2.9840507476418630e+00 -1.3858506137213893e+00
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10 7.2110931001166223e-02 -8.8715664120515498e+00 -3.7622114666042830e+00
|
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11 1.8261227725248501e+00 1.2127884088947380e+00 -4.4352512345078896e+00
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||||
12 -3.9286782746032927e+00 8.8761060543305845e+00 -1.5679267227812392e+00
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13 4.6639719242626425e+00 -4.6221575223138132e+00 -1.3189131763776332e+00
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14 4.5202926162814835e-02 -2.3548742883712031e+00 -1.6491976796732051e+00
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15 2.0720535642022995e+00 -1.0069819281480463e+00 2.6083600468918844e+00
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16 4.2902983639126537e+00 5.5131718679546795e+00 2.3830711385553280e-01
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17 2.4096838033622459e+00 2.6710791048618789e+00 3.5085731540934209e+00
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||||
18 3.4514062725618015e+00 -4.1373868590762886e+00 4.2169294048595312e+00
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||||
19 -1.1264411792212099e+00 5.0227271243385347e+00 6.1237583999889607e+00
|
||||
20 4.7393545880453329e+00 4.2216825100295452e+00 -8.2318896574215081e+00
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||||
21 5.0316022185802045e-01 -3.3658905024666987e+00 -3.4562503451177298e+00
|
||||
22 1.9368078287723918e+00 2.3534799016713426e+00 1.9729696376413666e+00
|
||||
23 3.2400632484576661e+00 9.3259676426325444e-01 4.6157700185053541e+00
|
||||
24 -4.6586992607556210e+00 1.1241261874328348e-01 -3.9896118917888690e+00
|
||||
25 -8.9349626587186393e+00 2.4768648221903695e+00 3.7112080381606569e+00
|
||||
26 1.1679346190142463e+00 -6.0828712249034158e+00 3.8801942263557465e-01
|
||||
27 2.1417538088342263e+00 -9.0746081465677486e-01 3.4626716637488029e+00
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||||
28 -5.4328133673274284e+00 3.4793352823397115e+00 2.2408588660642268e+00
|
||||
29 -7.5599171237192415e+00 -1.4574882072609379e+00 -3.9594670101361755e+00
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||||
30 3.1095531392911402e-01 1.2978745340983431e+00 1.5451191860370526e+00
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||||
31 3.8408681082369638e+00 2.2573010571848813e+00 -1.3280944539185844e+00
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||||
32 3.6805155767070339e+00 7.5369556779361924e-01 -9.7447904413958231e-01
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...
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