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fix error in determining A/B parameters. outputs now match lj/mdf as …
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…expected.
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@akohlmey
akohlmey committed Jul 30, 2020
1 parent 2c3f9b1 commit facb2f3
Showing 1 changed file with 75 additions and 74 deletions.
149 changes: 75 additions & 74 deletions unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Wed Jul 29 16:33:03 202
epsilon: 1e-12
date_generated: Thu Jul 30 11:43:01 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lennard/mdf
Expand All @@ -12,87 +12,88 @@ pair_style: lennard/mdf 6.5 8.0
pair_coeff: ! |
1 1 4768.37158203125 19.53125
1 2 33.0002002739906 1.148916015625
1 3 5.189853515625 0.455625
1 4 22973.5604278016 42.87055906125
1 3 22973.5604278016 42.87055906125
1 4 16088.5533432005 33.3863396081125
1 5 16088.5533432005 33.3863396081125
2 2 0.02 0.02
2 3 0.000633527040481567 0.0035595703125
2 4 294.233100455466 3.43064484
2 3 294.233100455466 3.43064484
2 4 4.8828125e-06 0.0003125
2 5 190.825740216415 2.57106933958137
3 3 4.8828125e-06 0.0003125
3 4 64.2866406820316 1.603579005625
3 5 40.0738145684046 1.17821800092827
4 4 92233.7203685478 85.89934592
4 5 66122.1953250058 67.6836765582081
3 3 92233.7203685478 85.89934592
3 4 66122.1953250058 67.6836765582081
3 5 66122.1953250058 67.6836765582081
4 4 47259.767027313 53.25022086
4 5 47259.767027313 53.25022086
5 5 47259.767027313 53.25022086
extract: ! ""
extract: ! |
a 2
natoms: 29
init_vdwl: 608.886826631407
init_vdwl: 749.238128769917
init_coul: 0
init_stress: ! |2-
1.1501595532340364e+03 8.4498399931377435e+02 5.3493179978446233e+03 1.9073206631003094e+02 -5.4722256998409841e+02 1.0156265167829823e+03
2.1793844857971999e+03 2.1988910807167222e+03 4.6653956464347129e+03 -7.5956623392527081e+02 2.4752218664716132e+01 6.6652254832700407e+02
init_forces: ! |2
1 2.3205716248119748e-02 6.3247264498637448e-02 2.1672462155794558e-02
2 1.7785695953953416e-03 -7.6315016933434900e-03 -4.6061478106783514e-03
3 -4.1406742460531570e-01 1.2258759651106315e+01 8.1670672308967651e-01
4 -7.8008182923126306e+00 2.1840924328741669e+00 -5.5423718470808279e+00
5 -2.3448958816581258e+00 -3.6119309413434020e+00 1.1989013288137189e+01
6 -8.4697727821010929e+01 4.7621276470172569e+02 2.4211164926978136e+03
7 9.4748194695131090e+01 -4.8676182614583388e+02 -2.4287071008333546e+03
8 4.9606666544663384e-02 -1.0124796814431741e-02 1.3835454407135575e-01
9 -1.6809967270729500e-02 3.5972744846832404e-02 -1.2968408492055399e-02
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12 1.3047829137810201e+01 1.0633938198160397e+01 -5.5774767421835652e+00
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20 2.0120268033653491e+02 2.1405935394782455e+02 -1.3571475384121879e+02
21 -7.1565703094766675e+01 -8.1616165466083061e+01 2.2589539403772019e+02
22 -1.0808844182470052e+02 -2.6193759294088157e+01 -1.6957909671801161e+02
23 1.7964459427251887e+02 1.0782106087332204e+02 -5.6305782597067136e+01
24 3.6598494828176882e+01 -2.1181268047122151e+02 1.1219379029487202e+02
25 -1.4851252725090720e+02 2.3908421355678481e+01 -1.2485228451502239e+02
26 1.1191159137780325e+02 1.8789793323484449e+02 1.2650378831856969e+01
27 5.1810451001013320e+01 -2.2705547076595019e+02 9.0849657423329731e+01
28 -1.8041305637741880e+02 7.7534084392714163e+01 -1.2206962099214840e+02
29 1.2861156093127474e+02 1.4952745646254431e+02 3.1215838791056235e+01
run_vdwl: 50.3654325649429
1 -2.3333456445729308e+01 2.6994541715130174e+02 3.3272836403600138e+02
2 1.5828554631286457e+02 1.3025008843150334e+02 -1.8629682358090739e+02
3 -1.3528903744071818e+02 -3.8704313350789715e+02 -1.4568978426110166e+02
4 -7.8711102183152653e+00 2.1350433612475337e+00 -5.5954483189689057e+00
5 -2.5176757267276115e+00 -4.0521510680612840e+00 1.2152704057983788e+01
6 -8.3190657145323701e+02 9.6394157585967673e+02 1.1509101058588756e+03
7 5.8203391152120780e+01 -3.3609018510471799e+02 -1.7179623897115050e+03
8 1.4451392646293473e+02 -1.0927476052490431e+02 3.9990594285329564e+02
9 7.9156945404948118e+01 8.5273009664329706e+01 3.5032175683823232e+02
10 5.3118875274635047e+02 -6.1040990309251686e+02 -1.8355872279721592e+02
11 -2.3530151263226644e+00 -5.9077525030323867e+00 -9.6590611210259372e+00
12 1.7527040556419166e+01 1.0633031637151417e+01 -7.9253531066396325e+00
13 8.0986456357509482e+00 -3.2098047359651849e+00 -1.4896595191878603e-01
14 -3.3852718245345126e+00 6.8637005694452435e-01 -8.7507089611400559e+00
15 -2.0454759617429094e-01 8.4846189340026168e+00 3.0131599324912615e+00
16 4.6326331422454814e+02 -3.3087729037420274e+02 -1.1893030196750653e+03
17 -4.5334322511776759e+02 3.1554322933650400e+02 1.2058421140909506e+03
18 -1.8856205920908232e-02 -3.3657380846641591e-02 3.1345559228195895e-02
19 3.2119183384465589e-04 -2.4442950403900178e-04 1.7531402321548882e-03
20 -9.9797590977484174e-04 -1.0244014514626872e-03 3.9741350958193128e-04
21 -7.1566239135890754e+01 -8.1615637646874490e+01 2.2589575706544480e+02
22 -1.0808841110845918e+02 -2.6193795811011739e+01 -1.6957912582510812e+02
23 1.7964463249215564e+02 1.0782103141601063e+02 -5.6305809828670455e+01
24 3.6591395075232896e+01 -2.1181605371471514e+02 1.1218279667490484e+02
25 -1.4851496073494792e+02 2.3907129094414373e+01 -1.2485640713592730e+02
26 1.1191134635354324e+02 1.8789782100385878e+02 1.2650134235513654e+01
27 5.1810629413951034e+01 -2.2705426061698427e+02 9.0848881987846823e+01
28 -1.8041314536249808e+02 7.7534100857114538e+01 -1.2206963127965679e+02
29 1.2861063445049953e+02 1.4952718810862598e+02 3.1216037810340779e+01
run_vdwl: 146.142938771306
run_coul: 0
run_stress: ! |2-
2.2423561746162852e+02 1.8098594165603637e+02 2.1569623398021386e+02 1.3394797998092836e+01 3.9054517513987342e+01 2.8220540925316602e+00
6.2607827422370826e+02 6.7185771646959927e+02 4.8484269825432062e+02 -3.1994971119380659e+02 -2.8453599030981216e+01 1.2292331223237372e+02
run_forces: ! |2
1 2.5193442060142082e-02 6.6503690074336846e-02 2.3195488606834364e-02
2 1.6990317185901405e-03 -7.5241416216971215e-03 -4.2329822487542860e-03
3 -2.9651313197309257e+01 3.8961004256560656e+01 8.7342633734819000e+00
4 -6.7931766820287187e+00 1.7833923938384340e+00 -4.9653883805325965e+00
5 -1.9803775673778827e+00 -3.1575619396201331e+00 1.0226407688568608e+01
6 3.7335347254274360e+01 -3.3548029227617228e+01 4.2728620649582121e+00
7 5.3885823996002391e-01 -3.6860516589172940e+00 -1.8541743863999837e+01
8 2.1188759066213489e-01 -1.6034826817740044e-01 1.4748941975747917e-01
9 4.2041812212206186e-03 2.5616510758399658e-02 1.0124866713187072e-02
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13 7.3377104327473912e+00 -2.7954976458396401e+00 -1.0299311972585752e-01
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17 -1.4633177660642183e+01 1.0014392510695107e+01 4.0799972741104774e+01
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28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988220e+01
29 2.2007795730451438e+01 2.7247258188486931e+01 5.4673625160789685e+00
...

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