94 lines
5.4 KiB
YAML
94 lines
5.4 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:29 2022
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epsilon: 5e-14
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skip_tests: gpu
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prerequisites: ! |
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atom full
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pair coul/msm
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kspace msm
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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 msm 1.0e-4
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kspace_modify compute no
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for OPENMP with msm
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input_file: in.fourmol
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pair_style: coul/msm 12.0
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pair_coeff: ! |
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* *
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extract: ! |
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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: 114.13138358010185
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init_stress: ! |-
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-2.4267791676000897e+01 -4.5756714657540712e+01 -4.2967563337009388e+01 5.5703418947052219e+00 -6.0923254743244728e+00 1.1018049168817702e+01
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init_forces: ! |2
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1 2.3169325100317013e+00 -3.2800480739253385e-01 6.5603422816590351e-01
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2 -5.6424554047622089e-02 -3.1396306035355757e+00 -1.5595008030179369e+00
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3 -1.2700262031204916e-02 -9.2560426588892381e-02 4.0737784936038683e-02
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4 3.4781275998342576e-02 4.0994829004894588e-02 -3.4239925440003510e-01
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5 -4.2395915161477971e-01 7.3603819252737801e-01 -1.2739657485555148e-01
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6 1.9757076027592493e+00 -3.4960933327797803e+00 -3.4201640458971170e+00
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7 -3.7518522247763547e-01 5.3993395276598177e-01 4.3601447564521854e+00
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8 -1.7266850997494634e+00 3.9708659451301056e+00 2.8915126735539340e+00
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9 1.8258602901011922e+00 -5.5141844061531726e+00 1.3724847938529174e+00
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10 -2.7392541645951002e-01 4.4765428046829320e-01 -2.8146989358605301e-01
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11 -9.5966471539752174e-01 1.1528003795466106e+00 -6.4309478458295954e-01
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12 3.1819854039328130e+00 -8.6335309803608784e-01 1.5901475324063978e+00
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13 -1.7042167132415392e-01 8.8783726727787074e-02 -1.9529590434809427e-01
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14 -1.1856852388425367e+00 4.7789671882553947e-01 -1.1934088465639706e-01
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15 2.5833476465361460e-01 -1.1906750618178201e-01 -1.0660303258853581e+00
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16 -8.5770008777767304e-01 -2.3622089562426579e-01 2.2531357894722248e+00
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17 -2.4521445214821540e+00 5.8973227888201434e+00 -7.3263768033004615e+00
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18 8.0719126492359361e-01 6.1331715862786673e+00 -9.0265273923160407e+00
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19 1.8459668272905374e+00 -1.3980305234975205e+00 6.2336430423356131e+00
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20 -3.1288247722403573e+00 -4.5655215458408431e+00 4.7507320914323099e+00
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21 2.0306484245543475e+00 5.1315180023614095e+00 -9.8207018498313996e+00
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22 1.7292843033088272e+00 -8.2619025539429258e-01 6.4426324079548163e+00
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23 -4.2559874654145267e+00 -3.7674932717836032e+00 3.9486661748207328e+00
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24 -1.7163476483970905e+00 1.0716417346012644e+01 -5.5167626336597309e+00
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25 3.2240507209146498e+00 -3.5600869457826900e+00 3.6846059450737161e+00
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26 -2.1144772398874316e+00 -7.3303757329350745e+00 1.2129063148913726e+00
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27 -2.5417586170969213e+00 1.1648838819071136e+01 -4.5036470766211476e+00
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28 4.6868036569188680e+00 -5.1092487641625155e+00 3.9981377912030145e+00
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29 -1.6656553611471538e+00 -6.6361744518519572e+00 5.1318690040709902e-01
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run_vdwl: 0
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run_coul: 114.07373437137882
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run_stress: ! |-
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-2.4369860366231670e+01 -4.5768875963865973e+01 -4.2913165044785742e+01 5.5285342990604489e+00 -6.1771719727954659e+00 1.0942888523546028e+01
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run_forces: ! |2
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1 2.3180623680303487e+00 -3.2609983127105080e-01 6.5940005848967154e-01
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2 -6.4032286045296996e-02 -3.1424821336730178e+00 -1.5620653051217133e+00
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3 -1.2785178060517530e-02 -9.2867010494925489e-02 4.0653873594596261e-02
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4 3.5863509869063254e-02 4.0897871383801417e-02 -3.4308087288762096e-01
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5 -4.2318083815284874e-01 7.3617029177472837e-01 -1.2804656608883350e-01
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6 1.9715253799510331e+00 -3.4917375609491703e+00 -3.4128659717475287e+00
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7 -3.7302048135536592e-01 5.3593566000989890e-01 4.3483007875834474e+00
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8 -1.7175869496495360e+00 3.9668842888607414e+00 2.8927611416841525e+00
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9 1.8233429855740326e+00 -5.5196894082716597e+00 1.3791829521730103e+00
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10 -2.7432503984590434e-01 4.4724097233167148e-01 -2.8245537296904150e-01
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11 -9.5952939981710406e-01 1.1533367435737101e+00 -6.4162390978062567e-01
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12 3.1818990440354122e+00 -8.6185217104679857e-01 1.5927363238448540e+00
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13 -1.7145808278228322e-01 8.7692114230558976e-02 -1.9554145278766596e-01
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14 -1.1860782137913906e+00 4.7909544990499342e-01 -1.1862395607876282e-01
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15 2.6002812803776459e-01 -1.2125206600662436e-01 -1.0691923032354100e+00
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16 -8.5881756562280109e-01 -2.3637266425549674e-01 2.2530869074589845e+00
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17 -2.4534944004561692e+00 5.9072060713767707e+00 -7.3319738574413389e+00
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18 7.6048416018651344e-01 6.0861665269091221e+00 -8.9856985574662236e+00
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19 1.8828337076369179e+00 -1.3688004321958069e+00 6.2480801416720775e+00
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20 -3.1176106204658853e+00 -4.5466692992056963e+00 4.6957619299555668e+00
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21 2.0402728911632577e+00 5.1070680159431419e+00 -9.8186301803967755e+00
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22 1.7546277243143387e+00 -8.0388350700730160e-01 6.4487301016075733e+00
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23 -4.2901219141811922e+00 -3.7672705478306487e+00 3.9397609672746654e+00
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24 -1.7401520790293017e+00 1.0737924309073959e+01 -5.5375666641444647e+00
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25 3.2640553739692026e+00 -3.5553991978140917e+00 3.7202815137220799e+00
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26 -2.1287367098784680e+00 -7.3544784257871871e+00 1.2013792434176844e+00
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27 -2.5598028400155859e+00 1.1665817516916357e+01 -4.4886021084878216e+00
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28 4.7059346110837108e+00 -5.1155568615011973e+00 3.9973639060165405e+00
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29 -1.6681972847019395e+00 -6.6470247149787784e+00 4.9848723013891438e-01
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...
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