add force test inputs for DIELECTRIC package styles
This commit is contained in:
Axel Kohlmeyer
223
unittest/force-styles/tests/data.dielectric
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223
unittest/force-styles/tests/data.dielectric
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@ -0,0 +1,223 @@
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LAMMPS data file via write_data, version 5 May 2020, timestep = 0
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29 atoms
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5 atom types
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24 bonds
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5 bond types
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30 angles
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4 angle types
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31 dihedrals
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5 dihedral types
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2 impropers
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2 improper types
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-6.024572 8.975428 xlo xhi
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-7.692866 7.307134 ylo yhi
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-8.086924 6.913076 zlo zhi
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Masses
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1 12.0107
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2 4.00794
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3 14.0067
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4 15.9994
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5 15.9994
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Pair Coeffs # zero
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1
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2
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3
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4
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5
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Bond Coeffs # zero
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1 1.5
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2 1.1
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3 1.3
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4 1.2
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5 1
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Angle Coeffs # zero
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1 110.1
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2 111
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3 120
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4 108.5
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Dihedral Coeffs # zero
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1
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2
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3
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4
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5
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Improper Coeffs # zero
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1
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2
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Atoms # dielectric
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10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0
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Velocities
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1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
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3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
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4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
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5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
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6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
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7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
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8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
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9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
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10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
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11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
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12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
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13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
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14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
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15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
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16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
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17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
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18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
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20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
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21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
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22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
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23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
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24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
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25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
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26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
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Bonds
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1 5 1 2
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2 3 1 3
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3 2 3 4
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4 2 3 5
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5 1 3 6
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6 3 6 8
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7 4 6 7
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8 5 8 9
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9 3 8 10
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10 2 10 11
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11 1 10 12
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12 1 10 16
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13 2 12 13
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14 2 12 14
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15 2 12 15
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16 4 16 17
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17 5 18 19
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18 5 18 20
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19 5 21 22
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20 5 21 23
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21 5 24 25
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22 5 24 26
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23 5 27 28
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24 5 27 29
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Angles
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1 4 2 1 3
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2 4 1 3 5
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3 4 1 3 4
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4 4 1 3 6
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5 4 4 3 5
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6 2 5 3 6
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7 2 4 3 6
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8 3 3 6 7
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9 3 3 6 8
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10 3 7 6 8
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11 2 6 8 9
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12 2 9 8 10
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13 3 6 8 10
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14 2 8 10 11
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15 3 8 10 16
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16 2 11 10 12
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17 1 12 10 16
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18 1 8 10 12
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19 2 11 10 16
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20 2 10 12 15
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21 2 10 12 14
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22 2 10 12 13
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23 4 13 12 15
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24 4 13 12 14
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25 4 14 12 15
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26 4 10 16 17
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27 1 19 18 20
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28 1 22 21 23
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29 1 25 24 26
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30 1 28 27 29
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Dihedrals
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1 2 2 1 3 6
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2 2 2 1 3 4
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3 3 2 1 3 5
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4 1 1 3 6 8
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5 1 1 3 6 7
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6 5 4 3 6 8
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7 5 4 3 6 7
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8 5 5 3 6 8
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9 5 5 3 6 7
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10 4 3 6 8 9
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11 3 3 6 8 10
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12 3 7 6 8 9
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13 4 7 6 8 10
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14 2 6 8 10 12
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15 2 6 8 10 16
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16 2 6 8 10 11
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17 2 9 8 10 12
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18 4 9 8 10 16
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19 5 9 8 10 11
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20 5 8 10 12 13
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21 1 8 10 12 14
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22 5 8 10 12 15
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23 4 8 10 16 17
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24 5 11 10 12 13
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25 5 11 10 12 14
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26 5 11 10 12 15
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27 2 11 10 16 17
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28 2 12 10 16 17
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29 5 16 10 12 13
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30 5 16 10 12 14
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31 5 16 10 12 15
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Impropers
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1 1 6 3 8 7
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2 2 8 6 10 9
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30
unittest/force-styles/tests/in.dielectric
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30
unittest/force-styles/tests/in.dielectric
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@ -0,0 +1,30 @@
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variable newton_pair index on
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variable newton_bond index on
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variable bond_factor index 0.10
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variable angle_factor index 0.25
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variable dihedral_factor index 0.50
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variable units index real
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variable input_dir index .
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variable data_file index ${input_dir}/data.dielectric
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variable pair_style index 'zero 8.0'
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variable bond_style index zero
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variable angle_style index zero
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variable dihedral_style index zero
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variable improper_style index zero
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variable t_target index 100.0
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atom_style dielectric
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atom_modify map array
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neigh_modify delay 2 every 2 check no
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units ${units}
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timestep 0.1
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newton ${newton_pair} ${newton_bond}
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special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
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pair_style ${pair_style}
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bond_style ${bond_style}
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angle_style ${angle_style}
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dihedral_style ${dihedral_style}
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improper_style ${improper_style}
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read_data ${data_file}
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90
unittest/force-styles/tests/kspace-msm_dielectric.yaml
Normal file
90
unittest/force-styles/tests/kspace-msm_dielectric.yaml
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@ -0,0 +1,90 @@
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---
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lammps_version: 10 Feb 2021
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tags: slow
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date_generated: Fri Feb 26 23:09:26 2021
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epsilon: 5e-11
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prerequisites: ! |
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atom dielectric
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pair coul/msm/dielectric
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kspace msm/dielectric
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pre_commands: ! ""
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post_commands: ! |
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pair_modify compute no
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kspace_style msm/dielectric 1.0e-4
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for OPENMP with msm
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input_file: in.dielectric
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pair_style: coul/msm/dielectric 12.0
|
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pair_coeff: ! |
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* *
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extract: ! ""
|
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natoms: 29
|
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init_vdwl: 0
|
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init_coul: 0
|
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01
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2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01
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||||
3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
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4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02
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5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02
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||||
6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01
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||||
7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
|
||||
8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
|
||||
9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02
|
||||
10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02
|
||||
11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02
|
||||
12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
|
||||
13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02
|
||||
14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02
|
||||
15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02
|
||||
16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01
|
||||
17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01
|
||||
18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01
|
||||
19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02
|
||||
20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01
|
||||
21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
|
||||
22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02
|
||||
23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02
|
||||
24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01
|
||||
25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
|
||||
26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
|
||||
27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01
|
||||
28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02
|
||||
29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-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
|
||||
1 -1.2395679232547130e-01 2.0146109106531619e-02 -1.2827365729808804e-01
|
||||
2 2.7886755727419794e-02 -3.5343748985890343e-02 1.0575224704522333e-01
|
||||
3 -8.1625716027346681e-03 -4.8280853342611387e-04 -5.6177982175900729e-03
|
||||
4 4.7257086969317325e-02 5.6839684424246639e-03 2.2777634266735503e-02
|
||||
5 4.3963228900686525e-02 2.8319210572596903e-03 1.9581568716000513e-02
|
||||
6 8.8542111460945233e-02 3.0663687272810280e-02 1.7623835677487854e-01
|
||||
7 -5.0273595956547790e-02 -4.9409712631872479e-02 -1.4541278378595143e-01
|
||||
8 1.7228328455862987e-02 -5.4120205381585490e-02 -1.8154834899604852e-01
|
||||
9 -1.8485411346972853e-02 2.4302377543661862e-02 9.3708642953056934e-02
|
||||
10 -2.0733723484382856e-02 1.6330981289874657e-02 3.1460670609309009e-02
|
||||
11 -2.6150839514591746e-02 2.5829754004203991e-02 3.9722511565340235e-02
|
||||
12 1.3683195341801987e-01 -4.6496929032343801e-02 -1.2561891227139674e-01
|
||||
13 -5.8193952783161113e-02 2.0243309422281770e-02 4.3465650724609249e-02
|
||||
14 -4.1278872269097378e-02 1.5532496933615860e-02 3.3394515434061488e-02
|
||||
15 -4.1987051617676026e-02 4.5853844307510777e-03 4.0398393863355121e-02
|
||||
16 -2.2207024887164900e-01 1.5899349683620562e-01 1.9759979720199139e-01
|
||||
17 1.6564040019940926e-01 -1.4064308476091039e-01 -9.9954963656764692e-02
|
||||
18 2.9554517271933162e-01 2.1285036802508378e-01 -2.3751859151483867e-01
|
||||
19 -1.1535768373316745e-01 -9.8724859420955033e-02 6.3073202014246779e-02
|
||||
20 -1.7685479806222060e-01 -1.3828729248251947e-01 1.0929448326376728e-01
|
||||
21 3.8967934355535033e-01 -1.9034991050182742e-01 -2.4389765041573847e-01
|
||||
22 -2.1209914094730067e-01 1.1729389051786178e-01 5.7400236525319739e-02
|
||||
23 -1.5388644254257433e-01 8.3394125813440953e-02 8.8340605318399698e-02
|
||||
24 2.1948400481473562e-01 1.9247712275756429e-01 2.0106466883697480e-01
|
||||
25 -4.9063599855698650e-02 -7.5615031940232669e-02 -5.3977787588657525e-02
|
||||
26 -1.4993706158308714e-01 -1.1244058819478711e-01 -1.1923046114238997e-01
|
||||
27 -3.3281163635093119e-01 2.9767190575698314e-02 -1.1185904907137413e-01
|
||||
28 2.1299846015761997e-01 -4.0390340379764550e-02 8.7603408024505169e-02
|
||||
29 1.5539855333679903e-01 2.1856782655404510e-02 4.1246381941839563e-02
|
||||
...
|
||||
89
unittest/force-styles/tests/kspace-pppm_dielectric.yaml
Normal file
89
unittest/force-styles/tests/kspace-pppm_dielectric.yaml
Normal file
@ -0,0 +1,89 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:58 2022
|
||||
epsilon: 7.5e-14
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair coul/long/dielectric
|
||||
kspace pppm/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify compute no
|
||||
kspace_style pppm/dielectric 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
input_file: in.dielectric
|
||||
pair_style: coul/long/dielectric 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 -9.5704063239170824e-03 1.3440401839656547e-03 3.9938351166047105e-03
|
||||
2 4.2546747552535428e-03 -4.6394704924901569e-03 -1.8639383905026156e-03
|
||||
3 -6.2689436339003596e-04 -1.1923832294754119e-04 3.1024334072044251e-04
|
||||
4 2.8904653542133046e-03 4.0048286752677591e-04 -1.1881079811383200e-03
|
||||
5 2.8067481142527392e-03 1.1249538111229643e-03 -7.8992757739952202e-04
|
||||
6 1.0523465137115526e-02 5.7444835008325897e-03 -9.4171156316220847e-03
|
||||
7 -6.0442808532858950e-03 -5.8528007629445105e-03 5.2900162100588104e-03
|
||||
8 -2.9095138717290920e-03 -9.0050388447901180e-03 4.4014558257614057e-03
|
||||
9 3.2886707142652893e-03 4.4648703522243427e-03 3.8291771586486379e-04
|
||||
10 -9.0909991198697099e-04 1.7647045143455965e-03 -2.4537591861546526e-06
|
||||
11 -1.5002813696751375e-03 2.4776755287400877e-03 -2.6041426800205674e-04
|
||||
12 8.2255495247906246e-03 -6.8126223463819621e-03 -8.3464377417941820e-04
|
||||
13 -2.8154328633420100e-03 1.8626508137035600e-03 9.2570078297929057e-04
|
||||
14 -2.9991011482475407e-03 2.2193552769033294e-03 4.5675765704394564e-04
|
||||
15 -2.4422674405748931e-03 1.3779216258678446e-03 1.5087422119394080e-04
|
||||
16 -6.3065226817821248e-03 8.0994785421873144e-03 7.7948169511488970e-03
|
||||
17 2.1712932472423164e-03 -7.7092752926742779e-03 -9.9843183915653676e-03
|
||||
18 1.2250633518865794e-02 2.3931580719148072e-02 -2.3032783639349450e-02
|
||||
19 -4.5739325868170509e-03 -1.2083425237677518e-02 1.3127920656307673e-02
|
||||
20 -6.3509675186534543e-03 -1.1554317452880160e-02 1.2513366661911501e-02
|
||||
21 7.2370604334770303e-03 9.4214770437382137e-03 -2.0582480710702272e-02
|
||||
22 -5.0302962829462793e-03 -2.3954421805390562e-03 9.6853611331667918e-03
|
||||
23 -3.1397831881129165e-03 -4.7636081827106625e-03 9.7394906276265063e-03
|
||||
24 9.1592606135343238e-04 2.7705153422388124e-02 -5.8648725733196610e-03
|
||||
25 1.9389266275156363e-03 -1.0450682262511200e-02 2.6060479368781131e-03
|
||||
26 -3.5468346395038284e-03 -1.5670009179897540e-02 1.9825521897942600e-03
|
||||
27 -1.3499137089964794e-02 2.6091966390167483e-02 -1.5098953238706988e-02
|
||||
28 9.4647573055174836e-03 -1.4728281444592208e-02 8.8519568594155693e-03
|
||||
29 6.2965813400663821e-03 -1.2246582589825026e-02 6.7066960491971583e-03
|
||||
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 -9.5512367296693348e-03 1.3481986228832394e-03 4.0360496920819845e-03
|
||||
2 4.2310095077217249e-03 -4.6520267411891266e-03 -1.8873891848711444e-03
|
||||
3 -6.2657635097199582e-04 -1.1896339414013587e-04 3.1228053952145037e-04
|
||||
4 2.8929119769660746e-03 3.9833099588961228e-04 -1.1948966254162630e-03
|
||||
5 2.8036607264009267e-03 1.1250824895483655e-03 -7.9977001904481899e-04
|
||||
6 1.0517775415299555e-02 5.7363868487737019e-03 -9.4753365739491131e-03
|
||||
7 -6.0484479858843492e-03 -5.8590676715711935e-03 5.3263656833568585e-03
|
||||
8 -2.8902731245966352e-03 -9.0037174743433958e-03 4.4633941645762475e-03
|
||||
9 3.2719440551636165e-03 4.4604792993012321e-03 3.4264400361289614e-04
|
||||
10 -9.1214291344286910e-04 1.7671332579526759e-03 -1.0718060181645637e-05
|
||||
11 -1.5036983613157409e-03 2.4849579312452809e-03 -2.6767344531034297e-04
|
||||
12 8.2370000539625232e-03 -6.8149518655650299e-03 -7.9828139230475636e-04
|
||||
13 -2.8188931760921637e-03 1.8650744557518759e-03 9.1426138691727598e-04
|
||||
14 -3.0020345361480650e-03 2.2216374831535396e-03 4.4819872834903844e-04
|
||||
15 -2.4434489580208332e-03 1.3746131141371646e-03 1.3692983090348620e-04
|
||||
16 -6.3290560550783867e-03 8.1123385965123744e-03 7.7558668570284657e-03
|
||||
17 2.1893044938489075e-03 -7.6981064388344927e-03 -9.9464802743007962e-03
|
||||
18 1.2326575373962534e-02 2.4035949736671783e-02 -2.2966596407517550e-02
|
||||
19 -4.5945299269544680e-03 -1.2120131566157018e-02 1.3105619820168259e-02
|
||||
20 -6.3956048954198911e-03 -1.1610478112584980e-02 1.2479235193738019e-02
|
||||
21 7.2449337028217256e-03 9.2775525645935504e-03 -2.0499726162547745e-02
|
||||
22 -5.0276728424607717e-03 -2.3257295140813555e-03 9.6505434927086856e-03
|
||||
23 -3.1414718347009523e-03 -4.7050318098388480e-03 9.7005400386281204e-03
|
||||
24 9.4171169493705606e-04 2.7631000472134227e-02 -5.8324765686082400e-03
|
||||
25 1.9197188048042241e-03 -1.0419799501124184e-02 2.5868533348110123e-03
|
||||
26 -3.5519466566892540e-03 -1.5629585791677170e-02 1.9678442785116389e-03
|
||||
27 -1.3518109991418836e-02 2.6086722910789121e-02 -1.5022292876012720e-02
|
||||
28 9.4744709425719827e-03 -1.4720145605462569e-02 8.8095347267501904e-03
|
||||
29 6.3041275904037030e-03 -1.2247723292768253e-02 6.6654758184014956e-03
|
||||
...
|
||||
100
unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
Normal file
100
unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
Normal file
@ -0,0 +1,100 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
tags: slow
|
||||
date_generated: Sun Jun 5 11:47:58 2022
|
||||
epsilon: 2.5e-13
|
||||
skip_tests: intel
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair lj/long/coul/long/dielectric
|
||||
kspace pppm/disp/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify compute no
|
||||
kspace_style pppm/disp/dielectric 1.0e-5
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify force/disp/real 0.001
|
||||
kspace_modify force/disp/kspace 0.005
|
||||
input_file: in.dielectric
|
||||
pair_style: lj/long/coul/long/dielectric long long 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: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 0
|
||||
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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
@ -0,0 +1,92 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:57 2022
|
||||
epsilon: 1e-13
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair coul/cut/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.dielectric
|
||||
pair_style: coul/cut/dielectric 8.0
|
||||
pair_coeff: ! |
|
||||
1 1
|
||||
2 2 7.0
|
||||
2 3 7.5
|
||||
3 3
|
||||
4 4 8.0
|
||||
5 5
|
||||
extract: ! |
|
||||
cut_coul 2
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: -1.6270720580997668
|
||||
init_stress: ! |-
|
||||
-3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02
|
||||
init_forces: ! |2
|
||||
1 3.8969278764694713e-02 -1.0246334132546393e-03 7.4206330179761026e-03
|
||||
2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02
|
||||
3 -2.6973608856894799e-04 -1.5002594313647160e-03 5.2813178596309521e-04
|
||||
4 8.9662063621354137e-04 1.7643306885217823e-04 -5.3680195131562483e-03
|
||||
5 -6.9342562701838577e-03 1.2264882646071867e-02 -1.3569098786614022e-03
|
||||
6 3.5060698792442190e-02 -6.5188020878109099e-02 -5.1711194849922065e-02
|
||||
7 -5.7191356035078871e-03 1.3045634164130269e-02 6.7754689993642384e-02
|
||||
8 -2.9718083669643798e-02 7.2727093180817270e-02 4.2243873275634086e-02
|
||||
9 3.1789583921195103e-02 -9.8651998343020422e-02 2.8717723394066582e-02
|
||||
10 -5.1067808250566862e-03 7.3934394012401834e-03 -3.5334581341062892e-03
|
||||
11 -1.6844266093789088e-02 2.2293015808582266e-02 -7.1243259593589334e-03
|
||||
12 5.7572504009300952e-02 -1.3308179061057249e-02 2.2098332489433652e-02
|
||||
13 -5.3720613841083276e-03 4.3657854099130224e-03 1.8555178030664056e-03
|
||||
14 -2.1973243711431761e-02 1.0322839978677868e-02 3.4951863342062546e-03
|
||||
15 5.9415991161152664e-03 -2.4292551695784346e-04 -1.8703461283733593e-02
|
||||
16 -1.8288281884380322e-02 -6.3875839946378118e-03 4.8674090580776146e-02
|
||||
17 -4.2213783031065884e-02 8.9535611157287601e-02 -1.2129715116075911e-01
|
||||
18 -5.8126235563822183e-03 1.8205768400956471e-01 -1.6618574733715125e-01
|
||||
19 3.1593965218707880e-02 -2.5150637821907903e-02 1.3136720115037517e-01
|
||||
20 -5.6272372172188848e-02 -6.7250121511075012e-02 9.3456324515715367e-02
|
||||
21 6.9952408748007414e-02 2.8056259338065222e-02 -1.7811685153312032e-01
|
||||
22 2.4999207017236989e-02 -1.6635890602519493e-02 1.1474919942476801e-01
|
||||
23 -7.7177080204682058e-02 -6.7734866104500482e-02 7.1667456048558287e-02
|
||||
24 -2.6517940754153507e-02 2.0371901343696727e-01 -1.0477951882351583e-01
|
||||
25 5.5476284150380126e-02 -7.1938288352785110e-02 6.7995800159027120e-02
|
||||
26 -3.9355505454990239e-02 -1.4888664391188711e-01 -2.0141260355940084e-02
|
||||
27 -6.4051467101888859e-02 1.8163546376478723e-01 -6.5777131190689814e-02
|
||||
28 9.3967890617017130e-02 -7.7834513810279476e-02 6.4029117642704053e-02
|
||||
29 -2.2480005763165722e-02 -1.0559672149328110e-01 1.2773655773676701e-03
|
||||
run_vdwl: 0
|
||||
run_coul: -1.6279844338440619
|
||||
run_stress: ! |-
|
||||
-3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02
|
||||
run_forces: ! |2
|
||||
1 3.8998940510124883e-02 -9.9335721351631948e-04 7.5194893057167547e-03
|
||||
2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02
|
||||
3 -2.7096175843409592e-04 -1.5058130591018063e-03 5.2836414640139505e-04
|
||||
4 9.1509088372596211e-04 1.7565022910291986e-04 -5.3864454603514567e-03
|
||||
5 -6.9227097121450504e-03 1.2268329346267551e-02 -1.3755742929802191e-03
|
||||
6 3.4985360414218375e-02 -6.5098418591521934e-02 -5.1635766701810561e-02
|
||||
7 -5.6837337590225565e-03 1.2960003036661474e-02 6.7587550645274774e-02
|
||||
8 -2.9554241666170503e-02 7.2645593425338620e-02 4.2315040009575700e-02
|
||||
9 3.1740453111601487e-02 -9.8735486009139381e-02 2.8800352343835975e-02
|
||||
10 -5.1150696583262146e-03 7.3888397241221515e-03 -3.5573833210676606e-03
|
||||
11 -1.6843460984247334e-02 2.2304487259702525e-02 -7.1066220435402547e-03
|
||||
12 5.7578786217636020e-02 -1.3289528590667673e-02 2.2169337456854860e-02
|
||||
13 -5.3914355339089587e-03 4.3479916222814814e-03 1.8435970296558886e-03
|
||||
14 -2.1980924862075129e-02 1.0346259172502811e-02 3.4972212533679603e-03
|
||||
15 5.9716302120347443e-03 -2.7716690498504320e-04 -1.8769428665793817e-02
|
||||
16 -1.8313254373362897e-02 -6.3755156908270189e-03 4.8624598933467815e-02
|
||||
17 -4.2234002922777805e-02 8.9692275403849359e-02 -1.2135319243926365e-01
|
||||
18 -6.6047567089239489e-03 1.8123360864653804e-01 -1.6541512462842878e-01
|
||||
19 3.2209502117907324e-02 -2.4647338596010374e-02 1.3159027407059617e-01
|
||||
20 -5.6078558470800607e-02 -6.6914262640868860e-02 9.2473232017072082e-02
|
||||
21 7.0113224905005336e-02 2.7597233530514690e-02 -1.7802511887564279e-01
|
||||
22 2.5428861163362564e-02 -1.6245400458843602e-02 1.1482535093513113e-01
|
||||
23 -7.7750413052134898e-02 -6.7709008035909360e-02 7.1495473475670382e-02
|
||||
24 -2.6922553723502204e-02 2.0404525778535060e-01 -1.0509187319606532e-01
|
||||
25 5.6143083191674117e-02 -7.1840045498035035e-02 6.8585168460760002e-02
|
||||
26 -3.9581615146914148e-02 -1.4925314633281192e-01 -2.0354055075273672e-02
|
||||
27 -6.4367318662883727e-02 1.8189807095953728e-01 -6.5475178095861092e-02
|
||||
28 9.4278607870065576e-02 -7.7938627869362773e-02 6.3984738236822089e-02
|
||||
29 -2.2498484464890389e-02 -1.0577249139886814e-01 1.0148939898702580e-03
|
||||
...
|
||||
@ -0,0 +1,92 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:57 2022
|
||||
epsilon: 2e-13
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair coul/long/dielectric
|
||||
kspace ewald
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 0
|
||||
kspace_style pppm/dielectric 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.dielectric
|
||||
pair_style: coul/long/dielectric 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: -12.764472354523122
|
||||
init_stress: ! |-
|
||||
-3.9632067580868002e-01 -7.4621041481496886e-01 -6.7722223884919353e-01 7.7680371362448097e-02 -1.1370103909189347e-01 1.6768462396072983e-01
|
||||
init_forces: ! |2
|
||||
1 4.7216130618938403e-02 -6.7379228277100007e-03 5.4163685229554597e-03
|
||||
2 -4.2146678546406743e-03 -5.0250115389891298e-02 -2.2990080600894351e-02
|
||||
3 2.3815186365223345e-04 -1.4584917775814455e-03 2.6171504750286073e-04
|
||||
4 -1.4120085324675260e-03 3.1206965161445250e-04 -4.1985587336587334e-03
|
||||
5 -9.4009895378253348e-03 1.1543828684121571e-02 -1.2119339814404971e-03
|
||||
6 2.6074215865186441e-02 -6.7536922961656559e-02 -4.4632463753853185e-02
|
||||
7 -1.4474939035446844e-03 1.5503216535233014e-02 6.6443888592924549e-02
|
||||
8 -2.7280614910609551e-02 7.8874350515755282e-02 4.1190622423608582e-02
|
||||
9 2.8273382924928241e-02 -1.0106644187171693e-01 2.4634444823431342e-02
|
||||
10 -4.2240244789892092e-03 6.1439366615400120e-03 -4.0929831031492206e-03
|
||||
11 -1.5670159784483308e-02 1.7869992676002724e-02 -9.8070146167755709e-03
|
||||
12 4.9753741827908392e-02 -8.3893422785020957e-03 2.4853460357152194e-02
|
||||
13 -1.2816799646996524e-03 -1.3729778216013886e-04 -3.0924001038008346e-03
|
||||
14 -1.8339346331904947e-02 6.2020402043471761e-03 -1.6704204620636525e-03
|
||||
15 6.1621334837421646e-03 -3.4809737560748907e-03 -1.7581719741800277e-02
|
||||
16 -1.2790561123219617e-02 -8.8970511663584214e-03 3.3390915115038985e-02
|
||||
17 -4.2110303204600845e-02 1.0729722794776389e-01 -1.1547625477433053e-01
|
||||
18 6.4884833814997161e-03 8.3475732027143201e-02 -1.3709852676515291e-01
|
||||
19 3.4613441518584455e-02 -1.2545843863972244e-02 9.5705648911045729e-02
|
||||
20 -5.0604358937625646e-02 -6.9213884023417799e-02 7.1664578329557443e-02
|
||||
21 3.2893584500488030e-02 7.5435023650051253e-02 -1.5488649802563570e-01
|
||||
22 3.1625598143495283e-02 -9.4772038588418171e-03 1.0287417716029769e-01
|
||||
23 -7.1685695205557426e-02 -5.9047683599520485e-02 6.0573488487053961e-02
|
||||
24 -2.7269012369860089e-02 1.5933456948396091e-01 -8.6431803525476511e-02
|
||||
25 5.3080163951159935e-02 -5.1026643004111673e-02 5.9321171853215879e-02
|
||||
26 -3.5411171923804524e-02 -1.1257198482763967e-01 1.7158644812652203e-02
|
||||
27 -3.5148779688420090e-02 1.7448840062595766e-01 -6.3977928284978947e-02
|
||||
28 7.5292449042291820e-02 -7.3605839335243672e-02 6.1654321670322310e-02
|
||||
29 -3.3420609369621941e-02 -1.0103674633909202e-01 2.0051403662517181e-03
|
||||
run_vdwl: 0
|
||||
run_coul: -12.773824418380013
|
||||
run_stress: ! |-
|
||||
-3.9804307049297749e-01 -7.4654863270785299e-01 -6.7650144046605187e-01 7.7029388544961039e-02 -1.1515744741149161e-01 1.6651338796048221e-01
|
||||
run_forces: ! |2
|
||||
1 4.7221906755369053e-02 -6.7030684496619452e-03 5.4576377078995372e-03
|
||||
2 -4.3287408522769940e-03 -5.0294503250295282e-02 -2.3029388962481915e-02
|
||||
3 2.3645072237766357e-04 -1.4642092574076806e-03 2.5932799044694349e-04
|
||||
4 -1.3953725494749523e-03 3.1228950597146253e-04 -4.2076850985802950e-03
|
||||
5 -9.3855311641697341e-03 1.1546902120989015e-02 -1.2175576206120082e-03
|
||||
6 2.6005640065262618e-02 -6.7448120593009156e-02 -4.4475278202443555e-02
|
||||
7 -1.4075288101258697e-03 1.5434388012888923e-02 6.6215761076718338e-02
|
||||
8 -2.7137418936971656e-02 7.8797791775351345e-02 4.1178137774768489e-02
|
||||
9 2.8241718260336713e-02 -1.0114904597446933e-01 2.4771439783968230e-02
|
||||
10 -4.2292213283454021e-03 6.1362378702621611e-03 -4.1053162594242472e-03
|
||||
11 -1.5665403095812689e-02 1.7874990387877696e-02 -9.7781100098075276e-03
|
||||
12 4.9748091172432049e-02 -8.3651904319244196e-03 2.4877088096158077e-02
|
||||
13 -1.2976408841127891e-03 -1.5732141721312771e-04 -3.0902654378265012e-03
|
||||
14 -1.8345395530128331e-02 6.2221622454274681e-03 -1.6529659626913847e-03
|
||||
15 6.1915290530257299e-03 -3.5168552261386574e-03 -1.7628621691508473e-02
|
||||
16 -1.2794297576231782e-02 -8.9047149127808676e-03 3.3405284380686552e-02
|
||||
17 -4.2144530019833752e-02 1.0744928650929164e-01 -1.1559136109471285e-01
|
||||
18 5.6069415338375044e-03 8.2580779526266884e-02 -1.3643261876485943e-01
|
||||
19 3.5260054981193618e-02 -1.2025438382734293e-02 9.5975176127679140e-02
|
||||
20 -5.0353527707873609e-02 -6.8830159824218001e-02 7.0734580307316913e-02
|
||||
21 3.3055054113120590e-02 7.5120407047677237e-02 -1.5490061357273191e-01
|
||||
22 3.2044663330564993e-02 -9.1489802348082763e-03 1.0299937441231991e-01
|
||||
23 -7.2258357323069650e-02 -5.9080657861850176e-02 6.0451287272706031e-02
|
||||
24 -2.7700490010086530e-02 1.5977285305144767e-01 -8.6826043782041659e-02
|
||||
25 5.3774152974753367e-02 -5.0984723063350390e-02 5.9951039213889050e-02
|
||||
26 -3.5644091844369445e-02 -1.1301399569166865e-01 1.6981244042027145e-02
|
||||
27 -3.5437687186146191e-02 1.7476783465791443e-01 -6.3774765444121598e-02
|
||||
28 7.5593720761250011e-02 -7.3716095532773696e-02 6.1660986389787731e-02
|
||||
29 -3.3454688904494531e-02 -1.0121284260706206e-01 1.7922273274712669e-03
|
||||
...
|
||||
@ -0,0 +1,94 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:57 2022
|
||||
epsilon: 2e-13
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair lj/cut/coul/cut/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.dielectric
|
||||
pair_style: lj/cut/coul/cut/dielectric 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: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 2
|
||||
natoms: 29
|
||||
init_vdwl: 749.2372261744107
|
||||
init_coul: -2.2172971529979915
|
||||
init_stress: ! |2-
|
||||
2.1789032040011703e+03 2.1980296226965111e+03 4.6641320003755554e+03 -7.5962362887040160e+02 2.4590035446162030e+01 6.6652510597035143e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3294420995765872e+01 2.6994465150249829e+02 3.3273569913923376e+02
|
||||
2 1.5829093411789319e+02 1.3021228374705882e+02 -1.8632945386356391e+02
|
||||
3 -1.3528930717680649e+02 -3.8704463376732781e+02 -1.4568925612931545e+02
|
||||
4 -7.8702130499372025e+00 2.1352282956040529e+00 -5.6008212380423972e+00
|
||||
5 -2.5246099829977968e+00 -4.0398861854152157e+00 1.2151347148105136e+01
|
||||
6 -8.3187159492168303e+02 9.6387646547301028e+02 1.1508584380475938e+03
|
||||
7 5.8197696930560916e+01 -3.3607709058635970e+02 -1.7178948459687756e+03
|
||||
8 1.4448420837926491e+02 -1.0920203343172346e+02 3.9994818672657021e+02
|
||||
9 7.9188734867030234e+01 8.5174357785743453e+01 3.5035047470796894e+02
|
||||
10 5.3118364541024414e+02 -6.1040251502641911e+02 -1.8356226038445442e+02
|
||||
11 -2.3702102237609441e+00 -5.8881381286755046e+00 -9.6684629648574223e+00
|
||||
12 1.7584727701368713e+01 1.0619811335621414e+01 -7.9033414578991836e+00
|
||||
13 8.0919919905611462e+00 -3.2100099724374105e+00 -1.4911554671749166e-01
|
||||
14 -3.4066383520829762e+00 6.9414041196824527e-01 -8.7509858912485736e+00
|
||||
15 -2.0070909472290605e-01 8.4817754715280760e+00 2.9963654510440163e+00
|
||||
16 4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03
|
||||
17 -4.5338399021972424e+02 3.1564818799492878e+02 1.2057072634902349e+03
|
||||
18 3.3072958725370257e-03 8.2686831829560201e-02 -1.4141521125196704e-01
|
||||
19 2.8604992254538920e-02 -2.9760063761604783e-02 8.1551496941216009e-02
|
||||
20 -5.7473373620847701e-02 -4.3293835503472253e-02 6.1559884836961974e-02
|
||||
21 -7.1533123312253977e+01 -8.1624660728545265e+01 2.2571152938303931e+02
|
||||
22 -1.0805810833805909e+02 -2.6156296398729360e+01 -1.6946328563103364e+02
|
||||
23 1.7956661108786219e+02 1.0775461836960672e+02 -5.6231347196777250e+01
|
||||
24 3.6549719314977544e+01 -2.1164458017178578e+02 1.1221001792284775e+02
|
||||
25 -1.4845269285608160e+02 2.3853075761507686e+01 -1.2478778352905718e+02
|
||||
26 1.1187720607678698e+02 1.8776883996072669e+02 1.2608666569451243e+01
|
||||
27 5.1760890406149173e+01 -2.2686143761501393e+02 9.0772192790296970e+01
|
||||
28 -1.8032886976019998e+02 7.7442061025399042e+01 -1.2199865251972031e+02
|
||||
29 1.2858865665314352e+02 1.4941984445229608e+02 3.1232078244627552e+01
|
||||
run_vdwl: 719.44587524952
|
||||
run_coul: -2.2156577114907288
|
||||
run_stress: ! |2-
|
||||
2.1325416834918383e+03 2.1539109583465283e+03 4.3964021132751004e+03 -7.3878863946661454e+02 4.1585230190522324e+01 6.2788446408022423e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0260531945942390e+01 2.6686052784824216e+02 3.2359555221463933e+02
|
||||
2 1.5299170088950251e+02 1.2592759290531079e+02 -1.7964598236552865e+02
|
||||
3 -1.3353652546744053e+02 -3.7923887988987889e+02 -1.4291784973467520e+02
|
||||
4 -7.8366134413829167e+00 2.1278676749016574e+00 -5.5898964498857575e+00
|
||||
5 -2.5083849923250998e+00 -4.0127357710352936e+00 1.2102205856980632e+01
|
||||
6 -8.0678115807491940e+02 9.2159344278175081e+02 1.0270338070680652e+03
|
||||
7 5.5774821869383985e+01 -3.1116354949021957e+02 -1.5746388509464987e+03
|
||||
8 1.3450247100958674e+02 -1.0057564707041412e+02 3.8856072474495988e+02
|
||||
9 7.6778366139449773e+01 8.2402096078376459e+01 3.3947310197189785e+02
|
||||
10 5.2127425711986564e+02 -5.9919256607524210e+02 -1.8126358126146789e+02
|
||||
11 -2.3745570695588514e+00 -5.8420113503689626e+00 -9.6144372700712744e+00
|
||||
12 1.7561596538345590e+01 1.0613629921463042e+01 -8.0380519653323432e+00
|
||||
13 8.0463786768562393e+00 -3.1758448802098900e+00 -1.4639227060120361e-01
|
||||
14 -3.3631175476919397e+00 6.7273297662876730e-01 -8.6347855481869367e+00
|
||||
15 -2.1870412343489970e-01 8.4996404155266809e+00 3.0200752195358778e+00
|
||||
16 4.3474681500958587e+02 -3.1171887586280798e+02 -1.1134782385329556e+03
|
||||
17 -4.2474141573690059e+02 2.9626134493601728e+02 1.1301272573072270e+03
|
||||
18 2.3957635585246796e-03 8.2179961919637348e-02 -1.4027398223080798e-01
|
||||
19 2.9208053090156599e-02 -2.9501819183915645e-02 8.1689680344238264e-02
|
||||
20 -5.7220460440298312e-02 -4.3001732145308877e-02 6.0510559051407189e-02
|
||||
21 -7.0458687750660417e+01 -7.9760026051817491e+01 2.2153033839205426e+02
|
||||
22 -1.0635855668802422e+02 -2.5911971552561749e+01 -1.6634329153246696e+02
|
||||
23 1.7679254926455948e+02 1.0564570331429090e+02 -5.5170062168300589e+01
|
||||
24 3.8163687795543481e+01 -2.1006067497259926e+02 1.1263531873125325e+02
|
||||
25 -1.4912806388007252e+02 2.3708523203496121e+01 -1.2542451072068255e+02
|
||||
26 1.1093856575901825e+02 1.8632954460481537e+02 1.2820023616217650e+01
|
||||
27 5.0752788066788099e+01 -2.2277623008397296e+02 8.8532781226689110e+01
|
||||
28 -1.7686116000861398e+02 7.5939433036194600e+01 -1.1943685874340260e+02
|
||||
29 1.2612909523227358e+02 1.4683725694352310e+02 3.0909676903371725e+01
|
||||
...
|
||||
@ -0,0 +1,94 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:57 2022
|
||||
epsilon: 5e-14
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair lj/cut/coul/debye/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.dielectric
|
||||
pair_style: lj/cut/coul/debye/dielectric 1.4 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: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 2
|
||||
natoms: 29
|
||||
init_vdwl: 749.2372261744107
|
||||
init_coul: -0.453841549211297
|
||||
init_stress: ! |2-
|
||||
2.1790427913732965e+03 2.1985670170467010e+03 4.6649940254471439e+03 -7.5966840185927333e+02 2.4669592772539595e+01 6.6656386736058641e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3307229383266996e+01 2.6995776712265945e+02 3.3270161124718533e+02
|
||||
2 1.5826349417165275e+02 1.3023112365488237e+02 -1.8627245039605054e+02
|
||||
3 -1.3528920299182568e+02 -3.8704416579257901e+02 -1.4569003546603216e+02
|
||||
4 -7.8705167734825743e+00 2.1360802287231948e+00 -5.5950662047806370e+00
|
||||
5 -2.5184199182855949e+00 -4.0470424000266414e+00 1.2152507070255092e+01
|
||||
6 -8.3188786389030179e+02 9.6391346618050454e+02 1.1508688957029192e+03
|
||||
7 5.8200148523680333e+01 -3.3607938488629367e+02 -1.7179240970492883e+03
|
||||
8 1.4450698429825641e+02 -1.0924757120516352e+02 3.9994374941876833e+02
|
||||
9 7.9160005637673436e+01 8.5239895625877139e+01 3.5029842997040635e+02
|
||||
10 5.3118609348470829e+02 -6.1040512321217750e+02 -1.8355942011460579e+02
|
||||
11 -2.3569977435584697e+00 -5.9034417556285979e+00 -9.6617506857129154e+00
|
||||
12 1.7536760274894299e+01 1.0631770975177549e+01 -7.9244108105262008e+00
|
||||
13 8.0955062655249499e+00 -3.2075936227945925e+00 -1.4968728644508020e-01
|
||||
14 -3.3898246634555722e+00 6.8826494283852357e-01 -8.7473430931886238e+00
|
||||
15 -2.0401444076167513e-01 8.4808618305012260e+00 3.0091548053886652e+00
|
||||
16 4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03
|
||||
17 -4.5333769606790270e+02 3.1555453542829514e+02 1.2057891726204259e+03
|
||||
18 -1.3113356669009686e-02 5.3131278982315577e-03 -9.5860868041130490e-02
|
||||
19 4.3525843582272412e-02 1.9995856639011361e-02 7.7707035394659715e-02
|
||||
20 -5.2113674347746657e-02 -6.0608531147807121e-02 5.6096715697675971e-02
|
||||
21 -7.1530407752515174e+01 -8.1569801762038779e+01 2.2576552522303697e+02
|
||||
22 -1.0805303335873785e+02 -2.6191724256507918e+01 -1.6949164491804905e+02
|
||||
23 1.7957302207638850e+02 1.0777356501993265e+02 -5.6262495822096504e+01
|
||||
24 3.6564206093359850e+01 -2.1169726524452702e+02 1.1211488320681585e+02
|
||||
25 -1.4845227161458564e+02 2.3877504212907702e+01 -1.2479697980238090e+02
|
||||
26 1.1187424375349835e+02 1.8780793870533472e+02 1.2656882652872108e+01
|
||||
27 5.1790732915559545e+01 -2.2692432382662844e+02 9.0802827722164437e+01
|
||||
28 -1.8034484450981202e+02 7.7484602679937353e+01 -1.2201795083491248e+02
|
||||
29 1.2856273071478316e+02 1.4944646662042760e+02 3.1210545803020260e+01
|
||||
run_vdwl: 719.4454512585348
|
||||
run_coul: -0.4523971147564384
|
||||
run_stress: ! |2-
|
||||
2.1326803704001968e+03 2.1544484333864548e+03 4.3972604349685107e+03 -7.3883319891582300e+02 4.1663288995722283e+01 6.2792362669843919e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0274215780045068e+01 2.6687309856417181e+02 3.2356233345725616e+02
|
||||
2 1.5296509276086525e+02 1.2594701888239302e+02 -1.7958977746082800e+02
|
||||
3 -1.3353643631635472e+02 -3.7923844065251456e+02 -1.4291860232396260e+02
|
||||
4 -7.8368980095852718e+00 2.1286998947899294e+00 -5.5841216601346861e+00
|
||||
5 -2.5021799738629498e+00 -4.0199000851740845e+00 1.2103336843159406e+01
|
||||
6 -8.0679620992595130e+02 9.2162924992589410e+02 1.0270430648975223e+03
|
||||
7 5.5777145289063597e+01 -3.1116547648946266e+02 -1.5746658117291358e+03
|
||||
8 1.3452311370572608e+02 -1.0062025667445165e+02 3.8855428217701109e+02
|
||||
9 7.6749746718599738e+01 8.2468560441180088e+01 3.3942206100249609e+02
|
||||
10 5.2127731447063013e+02 -5.9919582177169445e+02 -1.8126092419658201e+02
|
||||
11 -2.3613071952349962e+00 -5.8573604096643779e+00 -9.6076657998819268e+00
|
||||
12 1.7513584089234918e+01 1.0625571456230279e+01 -8.0592569119630237e+00
|
||||
13 8.0499029240931463e+00 -3.1734415316582258e+00 -1.4691186863163586e-01
|
||||
14 -3.3461929782909734e+00 6.6684808204240642e-01 -8.6311436240637995e+00
|
||||
15 -2.2200687594519991e-01 8.4987958613698300e+00 3.0329455695240206e+00
|
||||
16 4.3475136279816752e+02 -3.1170569899728304e+02 -1.1134813344481831e+03
|
||||
17 -4.2469445455853696e+02 2.9616683900897686e+02 1.1302079682990006e+03
|
||||
18 -1.3816225489295706e-02 4.6132773611968093e-03 -9.5323836776079224e-02
|
||||
19 4.3938286513256979e-02 2.0362929121195743e-02 7.7856493572922972e-02
|
||||
20 -5.1823687432405743e-02 -6.0248245707817220e-02 5.5421713397408374e-02
|
||||
21 -7.0456025865681681e+01 -7.9704697867238963e+01 2.2158319609453224e+02
|
||||
22 -1.0635311845831943e+02 -2.5947600542003087e+01 -1.6637083364626670e+02
|
||||
23 1.7679870227105656e+02 1.0566436179726887e+02 -5.5200949899583676e+01
|
||||
24 3.8178905279222960e+01 -2.1011241318436174e+02 1.1254026226327932e+02
|
||||
25 -1.4912778580774369e+02 2.3732897083805831e+01 -1.2543383916324633e+02
|
||||
26 1.1093504102721595e+02 1.8636769273807451e+02 1.2868342316903263e+01
|
||||
27 5.0781894030947456e+01 -2.2283867869321264e+02 8.8562633418380500e+01
|
||||
28 -1.7687618782159447e+02 7.5981595077790985e+01 -1.1945539475239681e+02
|
||||
29 1.2610291582873170e+02 1.4686383012395589e+02 3.0888186775600918e+01
|
||||
...
|
||||
@ -0,0 +1,99 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:57 2022
|
||||
epsilon: 7.5e-14
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair lj/cut/coul/long/dielectric
|
||||
kspace pppm/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 0
|
||||
kspace_style pppm/dielectric 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.dielectric
|
||||
pair_style: lj/cut/coul/long/dielectric 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: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2372261744107
|
||||
init_coul: -12.764472354523122
|
||||
init_stress: ! |2-
|
||||
2.1789893904390310e+03 2.1981494802837110e+03 4.6647221131957231e+03 -7.5948778921182122e+02 2.4637691722063732e+01 6.6668830146141090e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3286174143911666e+01 2.6993893821308376e+02 3.3273369487473877e+02
|
||||
2 1.5828133163638449e+02 1.3019983831997891e+02 -1.8631981366975234e+02
|
||||
3 -1.3528879928885425e+02 -3.8704459199967403e+02 -1.4568952254605387e+02
|
||||
4 -7.8725216791058870e+00 2.1353639321868152e+00 -5.5996517772628991e+00
|
||||
5 -2.5270767162654368e+00 -4.0406072393771648e+00 1.2151492124002358e+01
|
||||
6 -8.3188058140461067e+02 9.6387411657092673e+02 1.1508655167786897e+03
|
||||
7 5.8201968572260881e+01 -3.3607463300398842e+02 -1.7178961567701756e+03
|
||||
8 1.4448664584802395e+02 -1.0919588617438859e+02 3.9994713347571820e+02
|
||||
9 7.9185218666033961e+01 8.5171943342214746e+01 3.5034639142939841e+02
|
||||
10 5.3118452816659021e+02 -6.1040376452915882e+02 -1.8356281990942350e+02
|
||||
11 -2.3686858863416718e+00 -5.8898940148828860e+00 -9.6688794102782225e+00
|
||||
12 1.7576908939187316e+01 1.0624730172403968e+01 -7.9005863300314649e+00
|
||||
13 8.0973592781065875e+00 -3.2099461247138898e+00 -1.5205639881767744e-01
|
||||
14 -3.4036114754537570e+00 6.9256385245422691e-01 -8.7523895067458426e+00
|
||||
15 -1.9838785840233089e-01 8.4811355785451372e+00 2.9955798222422607e+00
|
||||
16 4.6325052415448880e+02 -3.3088620197480122e+02 -1.1892696266455432e+03
|
||||
17 -4.5338533090954508e+02 3.1565027690770086e+02 1.2057268653196707e+03
|
||||
18 -1.2374146488658828e-02 5.0073709534213147e-02 -1.0609803461877558e-01
|
||||
19 3.4932595239086491e-02 -1.2784321837371430e-02 9.7438148237622133e-02
|
||||
20 -5.1599514088180191e-02 -7.0224727471959861e-02 7.2026471068359882e-02
|
||||
21 -7.1533268155859403e+01 -8.1540291838802247e+01 2.2574083245066171e+02
|
||||
22 -1.0805678212180881e+02 -2.6203276757695246e+01 -1.6947625431323814e+02
|
||||
23 1.7957295281239053e+02 1.0776197954082497e+02 -5.6245239243178951e+01
|
||||
24 3.6564154580825573e+01 -2.1165664059104685e+02 1.1209665698612777e+02
|
||||
25 -1.4846188055766945e+02 2.3856102627263009e+01 -1.2479708577213631e+02
|
||||
26 1.1187593553490971e+02 1.8778526224944696e+02 1.2667301882978261e+01
|
||||
27 5.1775264052639614e+01 -2.2688020067687808e+02 9.0785175512774316e+01
|
||||
28 -1.8033786288346332e+02 7.7460473243543007e+01 -1.2200797020049461e+02
|
||||
29 1.2857721190478765e+02 1.4942614571460948e+02 3.1218045251443211e+01
|
||||
run_vdwl: 719.4456726924075
|
||||
run_coul: -12.7353804433069
|
||||
run_stress: ! |2-
|
||||
2.1326275178321880e+03 2.1540307377181516e+03 4.3969906672108054e+03 -7.3865275316899033e+02 4.1632604721737273e+01 6.2804753817408118e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0252579201775298e+01 2.6685458181413577e+02 3.2359388408004264e+02
|
||||
2 1.5298241409529655e+02 1.2591543640822537e+02 -1.7963667094417320e+02
|
||||
3 -1.3353603656114632e+02 -3.7923886687284829e+02 -1.4291812947798041e+02
|
||||
4 -7.8389214359895201e+00 2.1280125500682203e+00 -5.5887048693118881e+00
|
||||
5 -2.5108529039281473e+00 -4.0134453944969692e+00 1.2102355523517906e+01
|
||||
6 -8.0679028747892880e+02 9.2159111835190765e+02 1.0270407076371089e+03
|
||||
7 5.5779147495126807e+01 -3.1116108144521712e+02 -1.5746399501308993e+03
|
||||
8 1.3450499468984302e+02 -1.0056967489513424e+02 3.8855934583311728e+02
|
||||
9 7.6774861780613392e+01 8.2399790304278412e+01 3.3946923108356879e+02
|
||||
10 5.2127507824736199e+02 -5.9919375415092236e+02 -1.8126411002328371e+02
|
||||
11 -2.3730241143266722e+00 -5.8437712780786475e+00 -9.6148365370578137e+00
|
||||
12 1.7553761950409775e+01 1.0618527650832590e+01 -8.0353575511458324e+00
|
||||
13 8.0517481167878344e+00 -3.1757790199830933e+00 -1.4931726527303202e-01
|
||||
14 -3.3600804083920797e+00 6.7115990922993529e-01 -8.6361682069391943e+00
|
||||
15 -2.1638368438369782e-01 8.4990156872074536e+00 3.0193112281863024e+00
|
||||
16 4.3475198408542224e+02 -3.1172110706806285e+02 -1.1134925068040984e+03
|
||||
17 -4.2474237904608151e+02 2.9626311496057019e+02 1.1301458844347576e+03
|
||||
18 -1.3340771075691723e-02 4.9378733673067679e-02 -1.0519157302984471e-01
|
||||
19 3.5554019142942768e-02 -1.2432173153909969e-02 9.7654579038677747e-02
|
||||
20 -5.1313724303262739e-02 -6.9850616520923683e-02 7.1050028946576180e-02
|
||||
21 -7.0459114143727845e+01 -7.9675386471627405e+01 2.2155911314507483e+02
|
||||
22 -1.0635689885265255e+02 -2.5959094859731024e+01 -1.6635576615162216e+02
|
||||
23 1.7679885108312430e+02 1.0565294517138175e+02 -5.5183922538067591e+01
|
||||
24 3.8178443245632209e+01 -2.1007237452777082e+02 1.1252191848094802e+02
|
||||
25 -1.4913731490409080e+02 2.3711542974720807e+01 -1.2543384135860936e+02
|
||||
26 1.1093703918406416e+02 1.8634557933190652e+02 1.2878773247859675e+01
|
||||
27 5.0766748013931959e+01 -2.2279500870246375e+02 8.8545430125799356e+01
|
||||
28 -1.7686973159396652e+02 7.5957723646532244e+01 -1.1944584241209397e+02
|
||||
29 1.2611763281801181e+02 1.4684369998134130e+02 3.0895656415619577e+01
|
||||
...
|
||||
@ -0,0 +1,100 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:47:57 2022
|
||||
epsilon: 7.5e-14
|
||||
skip_tests: gpu single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair lj/cut/coul/msm/dielectric
|
||||
kspace msm/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 0
|
||||
kspace_style msm/dielectric 1.0e-4
|
||||
kspace_modify compute no
|
||||
kspace_modify cutoff/adjust no
|
||||
kspace_modify pressure/scalar no # required for OPENMP with msm
|
||||
input_file: in.dielectric
|
||||
pair_style: lj/cut/coul/msm/dielectric 12.0
|
||||
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: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2346094132243
|
||||
init_coul: -29.70925961533066
|
||||
init_stress: ! |2-
|
||||
2.1789560441420208e+03 2.1980819715214766e+03 4.6646375483486836e+03 -7.5946546444355715e+02 2.4645510027521585e+01 6.6670910164701684e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3292873513516014e+01 2.6993945119176516e+02 3.3273943940490079e+02
|
||||
2 1.5828443940879242e+02 1.3019608106853011e+02 -1.8632371068161325e+02
|
||||
3 -1.3528922598585643e+02 -3.8704474519286561e+02 -1.4568911629958581e+02
|
||||
4 -7.8704788266796895e+00 2.1358082724794132e+00 -5.6013907696743885e+00
|
||||
5 -2.5250470315782123e+00 -4.0393246379098082e+00 1.2150491628502039e+01
|
||||
6 -8.3187229433473499e+02 9.6388088755172453e+02 1.1508506498251068e+03
|
||||
7 5.8196832682789250e+01 -3.3608075408855814e+02 -1.7178867835004614e+03
|
||||
8 1.4448389454013949e+02 -1.0920570204693719e+02 3.9995620694323009e+02
|
||||
9 7.9188698927667730e+01 8.5177110984807982e+01 3.5034562361416681e+02
|
||||
10 5.3118399579697586e+02 -6.1040217798625724e+02 -1.8356362793009529e+02
|
||||
11 -2.3697084769505512e+00 -5.8876939946615074e+00 -9.6702570644123931e+00
|
||||
12 1.7582532611802932e+01 1.0618099896891673e+01 -7.8977968340952778e+00
|
||||
13 8.0956393085803597e+00 -3.2082505793911271e+00 -1.5237512336727776e-01
|
||||
14 -3.4058945671555638e+00 6.9468397988539154e-01 -8.7528221436476503e+00
|
||||
15 -2.0005670988592508e-01 8.4825505284514016e+00 2.9946191361146970e+00
|
||||
16 4.6324833616193962e+02 -3.3088107910865062e+02 -1.1892639277238359e+03
|
||||
17 -4.5338577483115978e+02 3.1564497000797678e+02 1.2057151805155029e+03
|
||||
18 -5.0366103866113223e-03 7.3185171125866477e-02 -1.2502537703187283e-01
|
||||
19 3.2556059737927141e-02 -2.4659473952600423e-02 1.0859360489498640e-01
|
||||
20 -5.5212199413909653e-02 -8.0107043777652306e-02 8.2565597299729759e-02
|
||||
21 -7.1531196591456663e+01 -8.1529001421654272e+01 2.2572521949880743e+02
|
||||
22 -1.0805810454204224e+02 -2.6206570602390844e+01 -1.6946717589225798e+02
|
||||
23 1.7957039460612467e+02 1.0775610657712568e+02 -5.6237479510609568e+01
|
||||
24 3.6562330475053592e+01 -2.1163107012721099e+02 1.1209170307970913e+02
|
||||
25 -1.4845967047995876e+02 2.3846747629736665e+01 -1.2479343652329726e+02
|
||||
26 1.1187381966366785e+02 1.8777178064050872e+02 1.2669005304644061e+01
|
||||
27 5.1767688363504675e+01 -2.2685446173388769e+02 9.0770752807003433e+01
|
||||
28 -1.8033185064001378e+02 7.7445560434804904e+01 -1.2200002478110378e+02
|
||||
29 1.2858126673401298e+02 1.4941257410229190e+02 3.1224899195205538e+01
|
||||
run_vdwl: 719.4432875326798
|
||||
run_coul: -29.65032506486627
|
||||
run_stress: ! |2-
|
||||
2.1325946385449270e+03 2.1539635752735121e+03 4.3969077231176789e+03 -7.3862995604972059e+02 4.1640564667399609e+01 6.2806882000841892e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0259204800196937e+01 2.6685515430247017e+02 3.2359955072454983e+02
|
||||
2 1.5298544040612373e+02 1.2591159781035589e+02 -1.7964050221144018e+02
|
||||
3 -1.3353645516692612e+02 -3.7923901636241465e+02 -1.4291772579007767e+02
|
||||
4 -7.8368787063585463e+00 2.1284520796101627e+00 -5.5904578096632900e+00
|
||||
5 -2.5088227462641930e+00 -4.0121693626379304e+00 1.2101356939910008e+01
|
||||
6 -8.0678163569949129e+02 9.2159785124182986e+02 1.0270267630769590e+03
|
||||
7 5.5773980929129301e+01 -3.1116738245862808e+02 -1.5746313818362541e+03
|
||||
8 1.3450183987292397e+02 -1.0057921537031470e+02 3.8856836863853363e+02
|
||||
9 7.6778382178604048e+01 8.2404935976028966e+01 3.3946848319398367e+02
|
||||
10 5.2127460997568312e+02 -5.9919222608770110e+02 -1.8126496130611883e+02
|
||||
11 -2.3740532326768427e+00 -5.8415649034013875e+00 -9.6162247516371426e+00
|
||||
12 1.7559397787092109e+01 1.0611909534459590e+01 -8.0325301001614786e+00
|
||||
13 8.0500246607582753e+00 -3.1740827260453086e+00 -1.4964524395649664e-01
|
||||
14 -3.3623698524186603e+00 6.7327909721431445e-01 -8.6366123984072249e+00
|
||||
15 -2.1805043528341020e-01 8.5004204177201572e+00 3.0183356569480373e+00
|
||||
16 4.3474996046741296e+02 -3.1171610081374007e+02 -1.1134873333675359e+03
|
||||
17 -4.2474302130922177e+02 2.9625795514391001e+02 1.1301346823708736e+03
|
||||
18 -5.9623019866188792e-03 7.2638954002393549e-02 -1.2396391166657704e-01
|
||||
19 3.3164204940938670e-02 -2.4378502273185255e-02 1.0874674949492137e-01
|
||||
20 -5.4955201912676353e-02 -7.9796616037251591e-02 8.1527950844887495e-02
|
||||
21 -7.0457111439606948e+01 -7.9664268398476963e+01 2.2154376043131899e+02
|
||||
22 -1.0635833956548636e+02 -2.5962360630236390e+01 -1.6634686550655957e+02
|
||||
23 1.7679647633148653e+02 1.0564721545250484e+02 -5.5176237019494870e+01
|
||||
24 3.8176498365768694e+01 -2.1004716859300314e+02 1.1251696318881467e+02
|
||||
25 -1.4913521144074315e+02 2.3702207939634729e+01 -1.2543024415199167e+02
|
||||
26 1.1093514675313737e+02 1.8633246015866212e+02 1.2880523435030142e+01
|
||||
27 5.0759332189635444e+01 -2.2276947387661525e+02 8.8531231839023562e+01
|
||||
28 -1.7686406040649837e+02 7.5942907295218191e+01 -1.1943815388753437e+02
|
||||
29 1.2612187818237487e+02 1.4683021929790431e+02 3.0902545096215519e+01
|
||||
...
|
||||
@ -0,0 +1,102 @@
|
||||
---
|
||||
lammps_version: 2 Jun 2022
|
||||
date_generated: Sun Jun 5 11:51:18 2022
|
||||
epsilon: 2.5e-09
|
||||
skip_tests: single
|
||||
prerequisites: ! |
|
||||
atom dielectric
|
||||
pair lj/long/coul/long/dielectric
|
||||
kspace pppm/disp/dielectric
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify table 0
|
||||
pair_modify table/disp 0
|
||||
kspace_style pppm/disp/dielectric 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify force/disp/real 0.001
|
||||
kspace_modify force/disp/kspace 0.005
|
||||
kspace_modify compute no
|
||||
input_file: in.dielectric
|
||||
pair_style: lj/long/coul/long/dielectric long long 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: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 749.2372263849394
|
||||
init_coul: -12.764472354523122
|
||||
init_stress: ! |2-
|
||||
2.1789893904401933e+03 2.1981494802861594e+03 4.6647221131974611e+03 -7.5948778921204905e+02 2.4637691721687734e+01 6.6668830146126845e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3286174143980553e+01 2.6993893821321313e+02 3.3273369487474804e+02
|
||||
2 1.5828133163638364e+02 1.3019983831998124e+02 -1.8631981366975324e+02
|
||||
3 -1.3528879928889739e+02 -3.8704459199964435e+02 -1.4568952254606154e+02
|
||||
4 -7.8725216791087202e+00 2.1353639321886426e+00 -5.5996517772648398e+00
|
||||
5 -2.5270767162674161e+00 -4.0406072393760333e+00 1.2151492124002500e+01
|
||||
6 -8.3188058140463954e+02 9.6387411657094094e+02 1.1508655167786710e+03
|
||||
7 5.8201968572218199e+01 -3.3607463300397569e+02 -1.7178961567702568e+03
|
||||
8 1.4448664584801398e+02 -1.0919588617440031e+02 3.9994713347571548e+02
|
||||
9 7.9185218666034203e+01 8.5171943342215087e+01 3.5034639142939920e+02
|
||||
10 5.3118452816660954e+02 -6.1040376452919065e+02 -1.8356281990943322e+02
|
||||
11 -2.3686858863408191e+00 -5.8898940148850487e+00 -9.6688794102806366e+00
|
||||
12 1.7576908939234539e+01 1.0624730172398207e+01 -7.9005863300595145e+00
|
||||
13 8.0973592781106607e+00 -3.2099461247144938e+00 -1.5205639881972763e-01
|
||||
14 -3.4036114754517417e+00 6.9256385245433427e-01 -8.7523895067493704e+00
|
||||
15 -1.9838785839976880e-01 8.4811355785466347e+00 2.9955798222407606e+00
|
||||
16 4.6325052415452609e+02 -3.3088620197486028e+02 -1.1892696266455252e+03
|
||||
17 -4.5338533090950523e+02 3.1565027690762309e+02 1.2057268653197470e+03
|
||||
18 -1.2374146467945003e-02 5.0073709650900328e-02 -1.0609803472411003e-01
|
||||
19 3.4932595238755408e-02 -1.2784321834355168e-02 9.7438148235662186e-02
|
||||
20 -5.1599514086917479e-02 -7.0224727471220175e-02 7.2026471066843734e-02
|
||||
21 -7.1533268155774365e+01 -8.1540291838897716e+01 2.2574083245059913e+02
|
||||
22 -1.0805678212180737e+02 -2.6203276757697196e+01 -1.6947625431324036e+02
|
||||
23 1.7957295281239305e+02 1.0776197954082350e+02 -5.6245239243180713e+01
|
||||
24 3.6564154580855345e+01 -2.1165664059094655e+02 1.1209665698626495e+02
|
||||
25 -1.4846188055766922e+02 2.3856102627265713e+01 -1.2479708577213361e+02
|
||||
26 1.1187593553491131e+02 1.8778526224945043e+02 1.2667301882981674e+01
|
||||
27 5.1775264052549062e+01 -2.2688020067700194e+02 9.0785175512857407e+01
|
||||
28 -1.8033786288346673e+02 7.7460473243539269e+01 -1.2200797020049274e+02
|
||||
29 1.2857721190478520e+02 1.4942614571460496e+02 3.1218045251445680e+01
|
||||
run_vdwl: 719.4456729029332
|
||||
run_coul: -12.735380443306896
|
||||
run_stress: ! |2-
|
||||
2.1326275178333472e+03 2.1540307377205972e+03 4.3969906672125398e+03 -7.3865275316921941e+02 4.1632604721358653e+01 6.2804753817393623e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0252579201844952e+01 2.6685458181426350e+02 3.2359388408005145e+02
|
||||
2 1.5298241409529578e+02 1.2591543640822763e+02 -1.7963667094417423e+02
|
||||
3 -1.3353603656118881e+02 -3.7923886687281697e+02 -1.4291812947798743e+02
|
||||
4 -7.8389214359923702e+00 2.1280125500700526e+00 -5.5887048693138439e+00
|
||||
5 -2.5108529039301257e+00 -4.0134453944958342e+00 1.2102355523518046e+01
|
||||
6 -8.0679028747895632e+02 9.2159111835191936e+02 1.0270407076370855e+03
|
||||
7 5.5779147495083848e+01 -3.1116108144520302e+02 -1.5746399501309741e+03
|
||||
8 1.3450499468983216e+02 -1.0056967489514551e+02 3.8855934583311313e+02
|
||||
9 7.6774861780613662e+01 8.2399790304278724e+01 3.3946923108356947e+02
|
||||
10 5.2127507824738109e+02 -5.9919375415095362e+02 -1.8126411002329331e+02
|
||||
11 -2.3730241143258231e+00 -5.8437712780808120e+00 -9.6148365370602402e+00
|
||||
12 1.7553761950456902e+01 1.0618527650826779e+01 -8.0353575511738669e+00
|
||||
13 8.0517481167919449e+00 -3.1757790199837088e+00 -1.4931726527508374e-01
|
||||
14 -3.3600804083900631e+00 6.7115990923003965e-01 -8.6361682069427150e+00
|
||||
15 -2.1638368438114206e-01 8.4990156872089511e+00 3.0193112281848054e+00
|
||||
16 4.3475198408546072e+02 -3.1172110706812282e+02 -1.1134925068040825e+03
|
||||
17 -4.2474237904604286e+02 2.9626311496049311e+02 1.1301458844348365e+03
|
||||
18 -1.3340771054986570e-02 4.9378733789742335e-02 -1.0519157313518783e-01
|
||||
19 3.5554019142611068e-02 -1.2432173150895847e-02 9.7654579036719993e-02
|
||||
20 -5.1313724301997071e-02 -6.9850616520180722e-02 7.1050028945060947e-02
|
||||
21 -7.0459114143642765e+01 -7.9675386471722874e+01 2.2155911314501222e+02
|
||||
22 -1.0635689885265109e+02 -2.5959094859732975e+01 -1.6635576615162441e+02
|
||||
23 1.7679885108312686e+02 1.0565294517138022e+02 -5.5183922538069332e+01
|
||||
24 3.8178443245661214e+01 -2.1007237452767058e+02 1.1252191848108501e+02
|
||||
25 -1.4913731490409012e+02 2.3711542974723340e+01 -1.2543384135860630e+02
|
||||
26 1.1093703918406605e+02 1.8634557933191022e+02 1.2878773247862918e+01
|
||||
27 5.0766748013841763e+01 -2.2279500870258624e+02 8.8545430125882177e+01
|
||||
28 -1.7686973159396905e+02 7.5957723646528365e+01 -1.1944584241209154e+02
|
||||
29 1.2611763281800820e+02 1.4684369998133562e+02 3.0895656415621755e+01
|
||||
...
|
||||
Reference in New Issue
Block a user