add dispersion only kspace style tests
This commit is contained in:
Axel Kohlmeyer
99
unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
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99
unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
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@ -0,0 +1,99 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 20 23:05:29 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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pair lj/long/coul/long
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kspace pppm/disp
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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 pppm/disp 1.0e-4
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kspace_modify gewald 0.5
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kspace_modify force/disp/real 0.001
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kspace_modify force/disp/kspace 0.005
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kspace_modify diff ad
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input_file: in.fourmol
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pair_style: lj/long/coul/long long off 7.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 0
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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 6.9724769730763625e-11 -6.2917196472420914e-11 -1.7553582754737637e-11
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2 7.6094811340731255e-13 -1.1540411942409495e-12 1.6298559231496556e-13
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3 3.9430185022927007e-11 -1.9017673718233126e-11 -1.6651673285376923e-13
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4 1.5917087679856494e-12 -7.5219417810712124e-13 3.9732355364959770e-13
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5 1.3754210730241487e-12 -5.2393248740046831e-13 -5.8786972569898321e-13
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6 2.4324626429202970e-11 -5.9541975521081885e-12 1.1615602625372913e-11
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7 3.9335920395601978e-11 -4.5805387197461763e-12 4.9818207226960900e-11
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8 1.9840262237451370e-11 6.2076746170376731e-12 -4.0963480752166205e-13
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9 6.7032491388560462e-14 2.8806602906466370e-14 -5.1168576901689580e-13
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10 -9.5639153188399775e-12 1.6260508185384930e-11 5.9852790016982401e-12
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11 -2.1047310133618033e-13 7.9345765138879343e-13 7.5666446278699520e-13
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12 -2.9173061030991263e-11 3.7633064986308384e-12 1.7460466677353034e-11
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13 -1.4524529065361568e-12 3.3470067557100611e-13 6.2185091609144014e-13
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14 -7.3138369212027322e-13 1.0248711043717948e-13 1.1305113696402957e-12
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15 -9.5037504870165340e-13 -3.5714658367712204e-13 3.9441042026885766e-13
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16 -2.2415639659259037e-11 2.7640113997479121e-11 -1.1642230752605363e-11
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17 -2.1208473166391679e-11 3.8522058586534765e-11 -4.6846216614724886e-11
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18 -1.8040308770875740e-11 -5.7279008382924961e-11 7.2376750640813174e-11
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19 -3.8160168113867275e-14 -1.0975133018216530e-12 1.5219157003617188e-12
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20 -8.2805108197841928e-13 -1.1974415437385753e-12 1.4978331961150702e-12
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21 -8.9475625142751869e-11 6.3090972691297525e-11 7.4019219615381729e-11
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22 -1.5546663673414098e-12 1.1916129263874209e-12 1.5208406092298733e-12
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23 -1.6319521654857783e-12 1.1826485038559488e-12 1.4904048534083759e-12
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24 -1.5641127395622623e-11 -5.8519640828036183e-11 -7.6239449591252700e-11
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25 1.1910315964875356e-13 -1.1889645936751337e-12 -1.4555354381968814e-12
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26 -7.1757130498965896e-13 -1.1745493969901884e-12 -1.5212605958363234e-12
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27 8.0820809208387831e-11 6.3170487105530568e-11 -6.5474684007301223e-11
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28 1.6363504379062180e-12 1.1991903709725124e-12 -1.1721879859607168e-12
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29 1.5216247551162307e-12 1.1846825159982258e-12 -1.4010202583443579e-12
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run_vdwl: 0
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run_coul: 0
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run_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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run_forces: ! |2
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1 6.9638112975627505e-11 -6.2952655433984510e-11 -1.7520579341404558e-11
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2 7.5441280063952564e-13 -1.1565278235052112e-12 1.5428964869214424e-13
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3 3.9495752841065062e-11 -1.9092781431624742e-11 -1.4273797798954887e-13
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4 1.5925753071119834e-12 -7.5018590838065349e-13 4.0694176768714727e-13
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5 1.3773389032846222e-12 -5.2518353267880336e-13 -5.8790169309916104e-13
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6 2.4346713154520441e-11 -6.0219217022078622e-12 1.1556637696922417e-11
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7 3.9348886643182682e-11 -4.5159528947341432e-12 4.9885111934485096e-11
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8 1.9778099538765962e-11 6.2897367226276710e-12 -4.3131958485496316e-13
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9 6.3695687649969267e-14 3.3892963902521213e-14 -5.1413748665229894e-13
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10 -9.6012722021579935e-12 1.6233041014363616e-11 6.0003996378633241e-12
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11 -2.0949350984685278e-13 7.9562479682529135e-13 7.6275214731002570e-13
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12 -2.9254571969811829e-11 3.7981192304699482e-12 1.7545839680382277e-11
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13 -1.4582673940336726e-12 3.2818654537516632e-13 6.2347550527444227e-13
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14 -7.3106004851428835e-13 1.1022739695233736e-13 1.1369294512424691e-12
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15 -9.4060413626822731e-13 -3.5126188279055496e-13 3.8676904179416883e-13
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16 -2.2408460889929651e-11 2.7657483426256059e-11 -1.1741964403647136e-11
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17 -2.1298916095589507e-11 3.8489167711847335e-11 -4.6910251494943480e-11
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18 -1.7957271474310740e-11 -5.7234788024451294e-11 7.2383088876515692e-11
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19 -3.6288894307680100e-14 -1.0943572602766692e-12 1.5210320121776364e-12
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20 -8.3935575478300129e-13 -1.1966327701053927e-12 1.4966158763399045e-12
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21 -8.9447202173297866e-11 6.3082241565048134e-11 7.4014350079233694e-11
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22 -1.5510607489175700e-12 1.1907296946509683e-12 1.5210644252358221e-12
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23 -1.6318182177140126e-12 1.1841207226717162e-12 1.4885209322729697e-12
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24 -1.5676362809971050e-11 -5.8529118094744956e-11 -7.6215807688416359e-11
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25 1.0742373795185689e-13 -1.1875074064094843e-12 -1.4571756878225340e-12
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26 -7.1286524148732120e-13 -1.1757034686897436e-12 -1.5207002392359802e-12
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27 8.0828500068665394e-11 6.3165679701490667e-11 -6.5424272562687016e-11
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28 1.6362386625442489e-12 1.1989853840181747e-12 -1.1753814351696325e-12
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29 1.5246414975786595e-12 1.1846002567244795e-12 -1.4036250137375415e-12
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...
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98
unittest/force-styles/tests/kspace-pppm_disp_only.yaml
Normal file
98
unittest/force-styles/tests/kspace-pppm_disp_only.yaml
Normal file
@ -0,0 +1,98 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 20 23:05:29 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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pair lj/long/coul/long
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kspace pppm/disp
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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 pppm/disp 1.0e-4
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kspace_modify gewald 0.5
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kspace_modify force/disp/real 0.001
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kspace_modify force/disp/kspace 0.005
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input_file: in.fourmol
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pair_style: lj/long/coul/long long off 7.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 0
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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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 0
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run_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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run_forces: ! |2
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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