90 lines
5.6 KiB
YAML
90 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:22 202
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epsilon: 5e-13
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prerequisites: ! |
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pair table
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: table bitmap 10
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pair_coeff: ! |
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* * ${input_dir}/pair_table_bitmap.txt beck_1_1
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extract: ! ""
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natoms: 32
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init_vdwl: 1.66863069929167
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init_coul: 0
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init_stress: ! |2-
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6.1952827280949752e+00 6.0616458078803026e+00 5.8879068387604203e+00 2.0730193733654706e-01 -2.1217457971568116e-02 -8.9424946009241696e-02
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init_forces: ! |2
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1 1.3462021756359327e-02 6.5546484939056501e-02 1.4239378405106444e-02
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2 -2.2007228833976065e-02 -7.7589845112095546e-02 4.8902697347770523e-02
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3 -3.8360617077969741e-02 1.9000610721085417e-01 -4.8543675419659094e-02
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4 2.0909689528763566e-02 -9.9051714348463316e-03 -5.2627007649843807e-02
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5 5.6017317782444738e-02 1.4268372317778771e-01 3.5492113737546842e-02
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6 4.1557359610043018e-02 2.9641106441236388e-02 -6.9666505508374872e-03
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7 -6.4166646403998925e-02 8.9315602328966931e-02 -1.0227283854625933e-02
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8 -6.8596281778498247e-02 -6.0833941051629016e-02 4.4682109809175953e-02
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9 1.4368972530624599e-02 -5.5197060731424975e-02 -2.8201433919835286e-02
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10 -3.2703871825595171e-02 -1.4474456554468246e-01 -1.1516819202560430e-01
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11 -4.0405247666710227e-02 -5.0409352470214198e-02 4.2972316829875207e-02
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12 3.0916743299077298e-02 -8.8133140512779831e-02 -3.9753798941002949e-03
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13 -1.8590365196257386e-02 2.4575364499331190e-02 -4.7077193181172067e-02
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14 5.6675408248286062e-02 -1.8711344187186302e-02 7.0130262965183210e-02
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15 -3.1926591760213181e-02 3.1641397846490678e-02 -2.8162923341260547e-02
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16 1.1005724174097668e-01 -9.1797768313712017e-02 3.7455099430156756e-02
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17 4.3878459411519591e-02 1.3059623784047278e-01 -1.6097155896137277e-03
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18 -1.4777439020699670e-01 -3.5658427272011572e-02 -7.0718736029538459e-02
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19 -1.5580794194082498e-01 -8.1567700677555310e-02 3.7488943756308291e-02
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20 2.4266515940572463e-02 1.9762354212930246e-02 -3.4097639624214998e-02
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21 1.6277874455848959e-01 5.0800476849828920e-02 4.3314810824989737e-03
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22 2.9893704848344602e-03 -8.1978960608305021e-02 -1.1775536941431530e-02
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23 4.6993698780955703e-02 1.2309490227999968e-01 -8.0573799329662799e-02
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24 1.2797425247184574e-01 9.4738372709908938e-02 8.3761735780926952e-02
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25 6.9930077496344431e-02 4.2200999537168552e-03 -4.6754566887666743e-02
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26 -5.1872497435892714e-02 -1.5107287052733298e-01 1.2864569803094950e-01
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27 4.6175201131873622e-02 -4.7147053051923900e-03 -2.1152042044204553e-04
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28 1.1139415424523944e-02 5.7577179243740957e-02 7.3714500884676210e-02
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29 4.8901565126232033e-02 1.0736209516268529e-01 -3.2125425217601846e-03
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30 -4.2584465166652936e-02 -3.0054615946788474e-02 -8.4428957096643942e-02
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31 -2.0649926244740491e-02 -1.1590442114762316e-01 7.4794527710849712e-02
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32 -1.9354598378544019e-01 -6.3287613853627508e-02 -2.2278111493111191e-02
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run_vdwl: 1.66741314145205
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run_coul: 0
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run_stress: ! |2-
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6.1931374572792954e+00 6.0579168006450157e+00 5.8831944925174655e+00 2.0546568651742717e-01 -2.2310825568610582e-02 -9.0786598388712531e-02
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run_forces: ! |2
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1 1.0245582840443836e-02 6.5151854710940468e-02 1.3361955389177321e-02
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2 -2.2314027604621318e-02 -7.7535528641419729e-02 4.9002169116395371e-02
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3 -3.9051836443840873e-02 1.8729640241706769e-01 -5.0368800191922920e-02
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4 2.1556848319449432e-02 -9.6560257281038397e-03 -5.2226270227499996e-02
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5 5.5692513794487093e-02 1.4100131039803696e-01 3.6433829498680612e-02
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6 4.2104114940438239e-02 2.9061099461956740e-02 -8.0757486645345530e-03
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7 -6.4974396400004103e-02 9.0834827653364231e-02 -1.1497303228903639e-02
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8 -6.9891945210390563e-02 -6.1365585968288172e-02 4.5058971443054034e-02
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9 1.5494788785065767e-02 -5.6313873741252601e-02 -2.9239516346795842e-02
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10 -3.0025791257554668e-02 -1.4356984394446920e-01 -1.1248096343757182e-01
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11 -4.0162199915935268e-02 -5.1244062549941558e-02 4.2120428458812920e-02
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12 3.2219067015055440e-02 -8.8023947653775636e-02 -4.0000605662452050e-03
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13 -1.9322021317182518e-02 2.3705996957186400e-02 -4.6458078927757253e-02
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14 5.7515188139881337e-02 -1.5720861856457415e-02 6.8903466211661560e-02
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15 -3.1550376834563972e-02 3.2004964657920229e-02 -2.7509931415147928e-02
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16 1.0690614440695038e-01 -9.0850865144888507e-02 3.6425761956666795e-02
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17 4.4576246121271583e-02 1.3023640557355332e-01 -7.6587762084134013e-04
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18 -1.4790335009012934e-01 -3.4561193108141076e-02 -7.1476252590456105e-02
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19 -1.5517474793926253e-01 -8.1735148865468926e-02 3.6534263240961207e-02
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20 2.3564800733902859e-02 2.0130469558539449e-02 -3.4093822740206496e-02
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21 1.6267868459547039e-01 4.8910520011812009e-02 4.9415963505101621e-03
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22 3.9143651683370253e-03 -8.1172695145679000e-02 -1.0834230526190378e-02
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23 4.9870311913370033e-02 1.2420611623040828e-01 -7.7833840076172459e-02
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24 1.2773385871506515e-01 9.4431969129075782e-02 8.4509868356579518e-02
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25 7.0376169719190279e-02 4.4792786930559310e-03 -4.6803763947891978e-02
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26 -5.0364526911511179e-02 -1.4929711058338557e-01 1.2850817811267942e-01
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27 4.6472580366719141e-02 -4.1923069078539394e-03 -1.3401923595724521e-03
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28 1.1441857387906706e-02 5.8173904345736008e-02 7.3370361778840071e-02
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29 4.7811159682183739e-02 1.0733827504367408e-01 -1.9879309433676450e-03
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30 -4.2511930547412778e-02 -2.9916695214642831e-02 -8.4066745720912481e-02
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31 -2.1952102296720562e-02 -1.1662029578060293e-01 7.4721379144302519e-02
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32 -1.9497502987605872e-01 -6.5187354007956666e-02 -2.2832899526331281e-02
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...
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