add unit test for dihedral style lepton
This commit is contained in:
Axel Kohlmeyer
87
unittest/force-styles/tests/dihedral-lepton.yaml
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87
unittest/force-styles/tests/dihedral-lepton.yaml
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---
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lammps_version: 22 Dec 2022
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date_generated: Mon Dec 26 15:54:31 2022
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral lepton
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: lepton
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dihedral_coeff: ! |
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1 "k*(1 + d*cos(n*phi)); k=75.0; d=1; n=2"
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2 "k*(1 + d*cos(n*phi)); k=45.0; d=-1; n=4"
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3 "k*(1 + d*cos(n*phi)); k=56.0; d=-1; n=2"
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4 "k*(1 + d*cos(n*phi)); k=23.0; d=1; n=1"
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5 "k*(1 + d*cos(n*phi)); k=19.0; d=-1; n=3"
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extract: ! ""
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natoms: 29
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init_energy: 789.1739585864801
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init_stress: ! |-
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-6.2042484436524084e+01 1.2714037725306235e+02 -6.5097892816538319e+01 2.6648135399224245e+01 1.3495574921305200e+02 1.6236422290928138e+02
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init_forces: ! |2
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1 -2.1511698742846065e+01 4.0249060564856002e+01 -9.0013321196300723e+01
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2 -8.1931697051662269e+00 4.2308632119001643e+00 -4.0030670619000830e+00
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3 9.1213724359021342e+01 -1.3766351447039602e+02 8.1969246558441185e+01
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4 -4.8202572898596188e+01 -8.0465316960732949e+00 6.4757081520864730e+01
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5 -6.2252471689207333e+01 2.2804485244022288e+01 -5.3285277341381336e+00
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6 9.1271091191894925e+01 1.3743691097166172e+02 -3.9344000137592744e+01
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7 -4.7435622518386914e+01 -5.1206081255886943e+01 8.4101355581705377e+00
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8 2.2568717344776428e+02 1.6221073825524221e+02 5.7667169753528491e+01
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9 -2.0794865226207477e+00 5.0314964909956039e+00 -7.5468528100484278e-01
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10 -4.0476567806811579e+02 -4.7270660984257188e+02 -9.9999223894595502e+01
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11 3.9909170606249532e+01 2.0810704935563015e+02 -1.3665198019985252e+02
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12 6.2493704719337998e+01 7.0253447917427536e+01 1.9569964347346638e+02
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13 2.9234925409867785e+01 6.7200938735330837e+01 1.4104379799580227e+02
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14 7.2099736490024071e+01 -1.0032854911322354e+02 -3.5674421421421016e+01
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15 -1.0059762933494233e+02 3.4057372960589930e+01 -1.0291545492293885e+02
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16 -9.2273705073611552e+01 -1.2566881299602967e+02 -6.3115663814665560e+01
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17 1.7540250832933313e+02 1.4403773566652492e+02 2.8253270804136410e+01
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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_energy: 786.1866358550079
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run_stress: ! |-
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-6.1891690150881558e+01 1.2738938495389718e+02 -6.5497694803015776e+01 2.6197221636385898e+01 1.3475397071042019e+02 1.6145289649182797e+02
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run_forces: ! |2
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1 -2.2302877929458504e+01 4.0672550312262082e+01 -9.0501596668366645e+01
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2 -7.6795593796038872e+00 3.9696254383022449e+00 -3.7581780677357592e+00
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3 9.2113038158654120e+01 -1.3743858583367702e+02 8.2424527694664405e+01
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4 -4.8297128598674377e+01 -8.1171172512686063e+00 6.4789088490585158e+01
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5 -6.2249945690217785e+01 2.2813353689490324e+01 -5.3758961093281243e+00
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6 9.1082266628006437e+01 1.3760435354838000e+02 -3.9497610280357804e+01
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7 -4.6896902011280702e+01 -5.0626904069869482e+01 8.3785410081477032e+00
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8 2.2272760695742238e+02 1.5895499756012134e+02 5.7194518287049661e+01
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9 -1.3424389406807151e+00 5.5961120716833399e+00 -1.0522843139660516e+00
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10 -4.0569661830987496e+02 -4.7090645706702190e+02 -9.7628440388580344e+01
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11 4.2260633810406674e+01 2.0874271156158213e+02 -1.3676519733514760e+02
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12 6.2351939715965081e+01 6.8740733618467345e+01 1.9368291702263957e+02
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13 2.9034913938879313e+01 6.7392732937882698e+01 1.4128237950589556e+02
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14 7.1584708215786918e+01 -9.9391162196277406e+01 -3.5112483074387477e+01
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15 -1.0011391208839510e+02 3.3797184010534494e+01 -1.0280672267359483e+02
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16 -9.3370884293886760e+01 -1.2693997516553874e+02 -6.3467167983741845e+01
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17 1.7679515981695175e+02 1.4513584683494716e+02 2.8213604886224367e+01
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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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