add unit tests for pair style hybrid/molecular
This commit is contained in:
Axel Kohlmeyer
100
unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml
Normal file
100
unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml
Normal file
@ -0,0 +1,100 @@
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---
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lammps_version: 17 Apr 2024
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tags:
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date_generated: Sun Jun 9 11:41:13 2024
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epsilon: 1e-13
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skip_tests:
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prerequisites: ! |
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atom full
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pair lj/cut
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pair hybrid/molecular
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify shift yes
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input_file: in.fourmol
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pair_style: hybrid/molecular lj/cut 8.0 lj/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 1 0.02 2.5
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2 2 lj/cut 1 0.005 1.0
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2 4 lj/cut 1 0.005 0.5
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3 3 lj/cut 1 0.02 3.2
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4 4 lj/cut 1 0.015 3.1
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5 5 lj/cut 1 0.015 3.1
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1 1 lj/cut 2 0.02 2.5
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2 2 lj/cut 2 0.005 1.0
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2 4 lj/cut 2 0.005 0.5
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3 3 lj/cut 2 0.02 3.2
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4 4 lj/cut 2 0.015 3.1
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5 5 lj/cut 2 0.015 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 749.2470096189497
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init_coul: 0
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init_stress: ! |2-
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2.1793857186503237e+03 2.1988957679770601e+03 4.6653994738862348e+03 -7.5956544622684351e+02 2.4751393539193327e+01 6.6652061873806679e+02
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init_forces: ! |2
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1 -2.3333390274530565e+01 2.6994567613591136e+02 3.3272827850621587e+02
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2 1.5828554630423909e+02 1.3025008843536872e+02 -1.8629682358915150e+02
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3 -1.3528903744071786e+02 -3.8704313350789641e+02 -1.4568978426110147e+02
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4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292400e+00
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5 -2.5176757267276137e+00 -4.0521510680612876e+00 1.2152704057983799e+01
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6 -8.3190665562047559e+02 9.6394165349388811e+02 1.1509101492424440e+03
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7 5.8203416066164465e+01 -3.3609013622052356e+02 -1.7179626006587687e+03
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8 1.4451392646293456e+02 -1.0927476052490437e+02 3.9990594285329479e+02
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9 7.9156945283109025e+01 8.5273009784086469e+01 3.5032175698457496e+02
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10 5.3118875219106917e+02 -6.1040990846582008e+02 -1.8355872692632028e+02
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11 -2.3530157265571860e+00 -5.9077640075588906e+00 -9.6590723956614433e+00
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12 1.7527155197359406e+01 1.0633119514682473e+01 -7.9254397903886158e+00
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13 8.0986409580712841e+00 -3.2098088269317300e+00 -1.4896399871387667e-01
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14 -3.3852721291218524e+00 6.8636181224987947e-01 -8.7507190862837803e+00
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15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840623e+00
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16 4.6326331471561195e+02 -3.3087730492363477e+02 -1.1893030175606582e+03
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17 -4.5334322060634048e+02 3.1554297967975305e+02 1.2058423415744451e+03
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18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02
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19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03
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20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04
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21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02
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22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02
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23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01
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24 3.6591423637378952e+01 -2.1181597497621908e+02 1.1218307103182993e+02
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25 -1.4851496072162067e+02 2.3907129270267117e+01 -1.2485640694398953e+02
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26 1.1191134671510581e+02 1.8789783424990625e+02 1.2650143102803206e+01
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27 5.1810412832328005e+01 -2.2705468907750404e+02 9.0849153441059272e+01
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28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216493e+02
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29 1.2861063251415737e+02 1.4952718246094852e+02 3.1216040111076957e+01
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run_vdwl: 719.4532389988315
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run_coul: 0
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run_stress: ! |2-
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2.1330157554553725e+03 2.1547730555430494e+03 4.3976512412988704e+03 -7.3873325485023713e+02 4.1743707190785464e+01 6.2788040986774649e+02
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run_forces: ! |2
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1 -2.0299419744961813e+01 2.6686193379336868e+02 3.2358785871037435e+02
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2 1.5298617928501707e+02 1.2596516341411086e+02 -1.7961292655320207e+02
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3 -1.3353630670276331e+02 -3.7923748676909099e+02 -1.4291839777232488e+02
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4 -7.8374717836014449e+00 2.1276610789788282e+00 -5.5845014473593917e+00
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5 -2.5014258629959465e+00 -4.0250131424457543e+00 1.2103512372172734e+01
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6 -8.0681466162480240e+02 9.2165651041424792e+02 1.0270802401119468e+03
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7 5.5780302775854636e+01 -3.1117544157318952e+02 -1.5746997989226002e+03
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8 1.3452983973683914e+02 -1.0064660034658647e+02 3.8851792520911863e+02
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9 7.6746213900459239e+01 8.2501469902247337e+01 3.3944351209160595e+02
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10 5.2128033526109800e+02 -5.9920098832868109e+02 -1.8126029871233905e+02
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11 -2.3573118088794365e+00 -5.8616944553482799e+00 -9.6049808813641686e+00
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12 1.7503975897697526e+01 1.0626930302269722e+01 -8.0603160114673926e+00
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13 8.0530313324242382e+00 -3.1756495175042607e+00 -1.4618315691984204e-01
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14 -3.3416065166863160e+00 6.6492606318663194e-01 -8.6345131440736740e+00
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15 -2.2253843262483208e-01 8.5025661635305205e+00 3.0369735873547175e+00
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16 4.3476329769010198e+02 -3.1171099668258080e+02 -1.1135222104230593e+03
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17 -4.2469864617016134e+02 2.9615424659116553e+02 1.1302578406458213e+03
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18 -1.8849988250623853e-02 -3.3371648038832503e-02 3.0986306282264790e-02
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19 3.0940278115793517e-04 -2.4634536779368854e-04 1.7433360016754921e-03
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20 -9.8648131231171901e-04 -1.0112587092668940e-03 3.6932949186791977e-04
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21 -7.0490777148272102e+01 -7.9749189729874402e+01 2.2171013458550721e+02
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22 -1.0638722739944252e+02 -2.5949513934649758e+01 -1.6645597092015180e+02
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23 1.7686805727889882e+02 1.0571023691370021e+02 -5.5243362166860535e+01
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24 3.8206035227327128e+01 -2.1022829679057401e+02 1.1260716393332925e+02
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25 -1.4918888258035886e+02 2.3762162241718102e+01 -1.2549193847418989e+02
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26 1.1097064525776705e+02 1.8645512086371158e+02 1.2861565481437628e+01
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27 5.0800867695850577e+01 -2.2296598219372004e+02 8.8607407764830413e+01
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28 -1.7694198509380672e+02 7.6029979926844575e+01 -1.1950523558040683e+02
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29 1.2614900659680345e+02 1.4694257504728049e+02 3.0893400701043564e+01
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...
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@ -0,0 +1,119 @@
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---
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lammps_version: 17 Apr 2024
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tags:
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date_generated: Sun Jun 9 11:41:13 2024
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epsilon: 1e-13
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skip_tests:
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prerequisites: ! |
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atom full
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pair lj/cut
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pair morse
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pair hybrid/molecular
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify shift yes
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input_file: in.fourmol
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pair_style: hybrid/molecular lj/cut 8.0 morse 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5
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1 2 lj/cut 0.01 1.75
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1 3 lj/cut 0.02 2.85
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1 4 lj/cut 0.01732050807568877293 2.8
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1 5 lj/cut 0.01732050807568877293 2.8
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2 2 lj/cut 0.005 1.0
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2 3 lj/cut 0.01 2.1
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2 4 lj/cut 0.005 0.5
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2 5 lj/cut 0.00866025403784438646 2.05
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3 3 lj/cut 0.02 3.2
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3 4 lj/cut 0.01732050807568877293 3.15
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3 5 lj/cut 0.01732050807568877293 3.15
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4 4 lj/cut 0.015 3.1
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4 5 lj/cut 0.015 3.1
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5 5 lj/cut 0.015 3.1
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1 1 morse 0.0202798941614106 2.78203488021395 2.725417159299
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1 2 morse 0.0101167811264648 3.9793050302425 1.90749569018897
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1 3 morse 0.0202934330695928 2.43948720203264 3.10711749999622
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1 4 morse 0.0175731334238374 2.48316585521317 3.05258880102438
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1 5 morse 0.0175731334238374 2.48316585521317 3.05258880102438
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2 2 morse 0.00503064360487288 6.98433077606902 1.08960295117864
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2 3 morse 0.0101296013842819 3.31380153807866 2.28919067558352
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2 4 morse 0.00497405122588691 14.0508902925745 0.544416409093563
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2 5 morse 0.00877114211614446 3.39491256196178 2.23466262511073
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3 3 morse 0.0203039874239943 2.17204344301477 3.48881895084762
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3 4 morse 0.0175825321440736 2.20660439192238 3.43428999287994
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3 5 morse 0.0175825321440736 2.20660439192238 3.43428999287994
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4 4 morse 0.0152259201379927 2.24227873774009 3.37976131582396
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4 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396
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5 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396
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extract: ! ""
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natoms: 29
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init_vdwl: 642.2857035487534
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init_coul: 0
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init_stress: ! |2-
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1.5446101412530770e+03 1.7762864877230827e+03 4.3406629723991382e+03 -2.4168966825090698e+02 -4.2399281241000449e+02 1.0313398732648857e+03
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init_forces: ! |2
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1 -2.3337658999820331e+01 2.6994849929388920e+02 3.3272731927204762e+02
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2 1.5828475525620013e+02 1.3025198646645657e+02 -1.8629727921784635e+02
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3 -1.3530883593401191e+02 -3.8702990176780906e+02 -1.4568955729804821e+02
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4 -7.8720974048138279e+00 2.1357285334450031e+00 -5.5956697614574145e+00
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5 -2.5179872246085657e+00 -4.0521698308193113e+00 1.2152426584580066e+01
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6 -1.0627539753780246e+02 3.7096636535889553e+02 1.6577829288882351e+03
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7 6.2545311732649182e+01 -3.3857732069504033e+02 -1.7085638850072914e+03
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8 -5.8544805218664203e+02 4.8619364551174579e+02 -1.1637016110669298e+02
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9 7.9157108381891348e+01 8.5271268694585373e+01 3.5031950365280102e+02
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10 5.3119792393751504e+02 -6.1042010285634149e+02 -1.8355328074325874e+02
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11 -2.3525975498215241e+00 -5.9087312467830966e+00 -9.6592450379633981e+00
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12 1.7514418718210869e+01 1.0633490551535797e+01 -7.9269392455530774e+00
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13 8.0989976759274995e+00 -3.2092537736156967e+00 -1.4857368826935238e-01
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14 -3.3831155658252769e+00 6.8583230320825528e-01 -8.7521044176224088e+00
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15 -2.0078689909299524e-01 8.4842702953333049e+00 3.0127255727602438e+00
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16 4.6326713730462569e+02 -3.3088113342819690e+02 -1.1892994362776039e+03
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17 -4.5333858978430715e+02 3.1553830929611308e+02 1.2058459850635415e+03
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18 -2.0452760511035117e-02 -3.1643654311568722e-02 2.7038063904994043e-02
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19 6.7683676563436612e-04 5.5257878746558435e-04 3.4368881128008698e-04
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20 -7.2687428125721442e-04 -6.4369255876917293e-04 -7.3055429537143658e-05
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21 -7.1559739956792001e+01 -8.1623086552077027e+01 2.2588907386171752e+02
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22 -1.0808827580116072e+02 -2.6193999003846525e+01 -1.6957935616989226e+02
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23 1.7964485683675787e+02 1.0782085824265097e+02 -5.6306005220676077e+01
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24 3.6592705490564995e+01 -2.1181065162415683e+02 1.1218892889291895e+02
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25 -1.4851386780240065e+02 2.3908077402265249e+01 -1.2485428291933182e+02
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26 1.1191162087301427e+02 1.8789805761651786e+02 1.2650515090480996e+01
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27 5.1805674347396028e+01 -2.2705907095144718e+02 9.0852216146745278e+01
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28 -1.8041330407833553e+02 7.7533936594765862e+01 -1.2206953762508090e+02
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29 1.2861029896870866e+02 1.4952683033680830e+02 3.1216382013473979e+01
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run_vdwl: 612.532027437114
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run_coul: 0
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run_stress: ! |2-
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1.5079612443981077e+03 1.7300922919292559e+03 4.0645404509935297e+03 -2.2501656863720930e+02 -3.8440649220519191e+02 9.6872117407090468e+02
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run_forces: ! |2
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1 -2.0303664163328520e+01 2.6686344032747223e+02 3.2358595259116754e+02
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2 1.5298537986232245e+02 1.2596704781215615e+02 -1.7961336269199933e+02
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3 -1.3340899705451542e+02 -3.7937983996408559e+02 -1.4304731523709151e+02
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4 -7.8384621494638589e+00 2.1283385602122546e+00 -5.5847156581558837e+00
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5 -2.5017213737297879e+00 -4.0250398342732856e+00 1.2103221315331954e+01
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6 -1.0069389067343234e+02 3.4070704568948952e+02 1.4995989516904360e+03
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7 5.6637967265264535e+01 -3.0800622792471370e+02 -1.5506690902144287e+03
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8 -5.6211472712331181e+02 4.6807109251305587e+02 -1.0712697415342610e+02
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9 7.6069407842570087e+01 8.0619386602314336e+01 3.3418245682682038e+02
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10 5.1153094792744940e+02 -5.8811350830044319e+02 -1.7678443640175220e+02
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11 -2.3568347685072353e+00 -5.8621926046697821e+00 -9.6044928327397194e+00
|
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12 1.7464493846680174e+01 1.0623724119993449e+01 -8.0428896399820058e+00
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13 8.0533880511151636e+00 -3.1750913604087598e+00 -1.4579751155151741e-01
|
||||
14 -3.3394709175794697e+00 6.6440083564233665e-01 -8.6358918170724337e+00
|
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15 -2.1889102849274136e-01 8.5021207266300767e+00 3.0365920030191385e+00
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16 4.3476429812120438e+02 -3.1171100998816553e+02 -1.1135203700101538e+03
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||||
17 -4.2469867717957146e+02 2.9615706504039451e+02 1.1302529422580635e+03
|
||||
18 -2.0438484585882859e-02 -3.1629705308846789e-02 2.7018991453856001e-02
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19 6.6852492737214141e-04 5.4625495751892833e-04 3.4152455215868423e-04
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20 -7.1620896561888831e-04 -6.3500663583982407e-04 -7.1700429767679216e-05
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21 -7.0484355349417541e+01 -7.9756579011007801e+01 2.2170349595393003e+02
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22 -1.0638710558378827e+02 -2.5949713015442118e+01 -1.6645620880910886e+02
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23 1.7686828769914484e+02 1.0571007956441812e+02 -5.5243556600722584e+01
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24 3.8207315780355771e+01 -2.1022299522635379e+02 1.1261302962088173e+02
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25 -1.4918780612527124e+02 2.3763111781582175e+01 -1.2548982817638399e+02
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26 1.1097093258138914e+02 1.8645536456663984e+02 1.2861936841695268e+01
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27 5.0796145560529055e+01 -2.2297034959629724e+02 8.8610475497234873e+01
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28 -1.7694213444502824e+02 7.6029840540845129e+01 -1.1950515191029582e+02
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29 1.2614865956603674e+02 1.4694220660200173e+02 3.0893738250707873e+01
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...
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