98 lines
5.4 KiB
YAML
98 lines
5.4 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:47 2021
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epsilon: 5e-12
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prerequisites: ! |
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atom full
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pair lj/class2/coul/long/cs
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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 table 16
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: lj/class2/coul/long/cs 8.0
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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: 33.5760671322537
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init_coul: 225.821984927182
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init_stress: ! |2-
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5.9211688629696447e+01 4.0166280880541898e+01 1.1428424401931358e+02 -1.8313080159092728e+01 -1.5969900580111622e+00 2.9609283108833711e+01
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init_forces: ! |2
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1 1.9726740147580804e+00 1.0652531659861362e+01 1.3504248172557730e+01
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2 5.9773602492569164e+00 2.2287125320106509e+00 -8.6410631499464188e+00
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3 -5.1991414959353373e+00 -1.5203289005835016e+01 -5.9044115960705881e+00
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4 -8.6150307748528110e-01 2.1648553205859727e-01 -7.9748937817185817e-01
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5 -7.9126882000440735e-01 2.4641781633959928e-01 1.0690022175461449e+00
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6 -2.5264580724564013e+01 2.6116863396808451e+01 2.8273835660819689e+01
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7 1.2314280089827911e+00 -8.6226304403607514e+00 -4.6794397558084093e+01
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8 1.6863346543947078e+00 1.7590647349855144e+00 1.5499614929876426e+01
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9 4.5421251603000430e+00 -2.6637094138245394e+00 1.4335415966318056e+01
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10 1.7709036586690491e+01 -2.0756353909058802e+01 -6.3344814364551230e+00
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11 -1.1210234074847216e+00 4.5868488726975076e-01 -1.4838450100485934e+00
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12 4.0274745340259415e+00 2.6062821309100061e-02 1.0062814525109602e+00
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13 7.3593520603638674e-01 -3.2875191223545214e-01 -1.9280648026091876e-01
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14 -1.3854961965868833e+00 4.2491546365504651e-01 -9.6019879873191283e-01
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15 3.4468601968712520e-01 6.4898067467888376e-01 -7.1535680693535542e-01
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16 1.3836280712089227e+01 -1.1205641586252435e+01 -3.4017910724794326e+01
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17 -1.6294796534984382e+01 1.5780090341562858e+01 3.0498579381319132e+01
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18 3.5889662829809099e-01 4.7755567744484901e+00 -7.8622106608475955e+00
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19 1.9902513692089541e+00 -7.2103269562052419e-01 5.5212096820301451e+00
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20 -2.9131429070350321e+00 -3.9872173590891928e+00 4.1251888590436980e+00
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21 -1.0013137248539186e+00 1.0112880465190266e+00 5.6452115340294706e-01
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22 -2.7314974294364940e+00 -1.6700869582449092e+00 -1.2132663141449032e+00
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23 3.3192654976857052e+00 1.0710584639122191e+00 1.1503838077476223e+00
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24 9.6215247702178708e-02 3.7637149851243928e-01 -2.6028432346533548e-01
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25 -3.2435237609040151e+00 -1.9205363082009956e+00 -1.8821223615301559e+00
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26 2.5878391799757514e+00 1.2909703891947659e+00 1.5325912084069340e+00
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27 -7.3956233348773326e-02 5.6119583726967459e-01 -1.2614616590367472e-02
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28 -3.0390030269285795e+00 -1.0653610742593265e+00 -1.4405062124128989e+00
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29 3.5044442704594507e+00 4.9935979258551688e-01 1.4320929369109603e+00
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run_vdwl: 33.55849083188
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run_coul: 225.777145298871
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run_stress: ! |2-
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5.9318694590157293e+01 4.0245039362292594e+01 1.1385156765039514e+02 -1.8219350091906414e+01 -1.6182231844537791e+00 2.9608185748066493e+01
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run_forces: ! |2
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1 1.9941583445500541e+00 1.0649996690661112e+01 1.3472056233511076e+01
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2 5.9615117454681377e+00 2.2287521404759656e+00 -8.6067211725789026e+00
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3 -5.2156665461235123e+00 -1.5200519105833209e+01 -5.9060201943564250e+00
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4 -8.5650435136305259e-01 2.1467561761716761e-01 -7.9642993761578673e-01
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5 -7.8974877912822949e-01 2.4731560255324003e-01 1.0659817610927536e+00
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6 -2.5131721214349827e+01 2.5986006896085879e+01 2.7977619238514130e+01
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7 1.2247738998688775e+00 -8.5762907982730994e+00 -4.6394317103246919e+01
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8 1.5323204697282506e+00 1.8970776926872086e+00 1.5452200202313781e+01
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9 4.5345737553907686e+00 -2.6917346214849411e+00 1.4300913650443380e+01
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10 1.7751634160176028e+01 -2.0801063053683041e+01 -6.3615039161390463e+00
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11 -1.1181098871154973e+00 4.6613107034408707e-01 -1.4706089412881032e+00
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12 4.0270616042036114e+00 2.3684029991971927e-02 9.9716848274135450e-01
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13 7.3184014521470775e-01 -3.2694034729675597e-01 -1.9251579896825166e-01
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14 -1.3828550956903727e+00 4.2419631679791647e-01 -9.5062980566218691e-01
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15 3.4465599411287540e-01 6.4862620898726508e-01 -7.1576900578883151e-01
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16 1.3835906281530111e+01 -1.1223160024710380e+01 -3.4044784637788382e+01
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17 -1.6299827029057823e+01 1.5810518188484121e+01 3.0515421219843752e+01
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18 3.0832132803014145e-01 4.7246490491427302e+00 -7.8245009680307209e+00
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19 2.0279366624321074e+00 -6.9091859982026804e-01 5.5369486354360218e+00
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20 -2.8995475857688628e+00 -3.9660061116565428e+00 4.0720627011004176e+00
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21 -1.0267953934370697e+00 9.8688206518157773e-01 6.0943433583458395e-01
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22 -2.7453926384567495e+00 -1.6688658452486340e+00 -1.2405707132356283e+00
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23 3.3590322218108639e+00 1.0931843691344434e+00 1.1322512710249235e+00
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24 1.4321068546133889e-01 2.7111509919871768e-01 -1.8389748519619820e-01
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25 -3.3473664463738184e+00 -1.9092712464570885e+00 -1.9684663561954765e+00
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26 2.6462887262711479e+00 1.3871432488873980e+00 1.5458973615009040e+00
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27 -5.3623975004379987e-02 5.2235291955679120e-01 1.0649466026253135e-02
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28 -3.0812499785043896e+00 -1.0503890106081664e+00 -1.4703301915288831e+00
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29 3.5251828961245724e+00 5.2285155928452565e-01 1.4384616682364129e+00
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...
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