95 lines
5.3 KiB
YAML
95 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:44 2021
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epsilon: 5e-14
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skip_tests: gpu intel single
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prerequisites: ! |
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atom full
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pair dpd/tstat
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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comm_modify vel yes
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: dpd/tstat 100.0 100.0 8.0 55667788
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pair_coeff: ! |
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* * 4.0
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1 1 4.0
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2 2 2.0
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2 4 1.0
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3 3 3.2
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4 4 3.1
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5 5 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |-
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-4.6687539855295086e+01 4.9351871918169586e+01 1.9462073390484221e+01 1.1522898817888347e+00 2.6715868685014787e+01 3.0212103324046076e+01
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init_forces: ! |2
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1 -7.2328456924427584e+00 5.7940882979878516e+00 -1.9113458994953860e+00
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2 -4.7012552053477972e+00 2.6790433622112029e+00 1.3635054923932115e+00
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3 6.7026840921825519e+00 -5.9676736223445852e+00 -3.3915830059988763e+00
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4 6.7720348606807050e+00 4.4897514073361894e-01 7.3699294700173423e-01
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5 2.2641402851829380e+00 -3.0068528179815801e-01 -7.0405550435704589e-01
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6 3.8060724417554281e-01 2.6748465545886400e+00 -5.7964182766309769e+00
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7 -2.2133732408803938e-01 -6.9774772305119797e+00 2.5264591006359773e+00
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8 2.4465313596787006e-01 4.6326099237548796e-02 -6.5548290876933113e-01
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9 4.6008975462626109e+00 4.0741970716807616e+00 -2.6046982182064569e+00
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10 1.3105173187870238e+00 -4.2815681824719514e+00 -3.4031103728174159e+00
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11 8.6105544885335550e-01 -6.2190550613015629e+00 8.2127965805063419e-01
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12 -5.2306627073584071e+00 6.1558020734960950e+00 1.5159055020244949e-02
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13 -2.7417536790402499e+00 4.3217599539828084e+00 3.5954257245416121e+00
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14 -5.9590226706683529e+00 2.6364375602318019e-01 6.4280529689211257e+00
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15 5.3060104549347393e+00 -3.5896971016923067e+00 1.6530175660965871e+00
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16 -5.0488486467589757e+00 2.3817820556776698e-02 -1.8345561896126288e+00
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17 3.0232227817807069e+00 -5.6139986964704991e-01 3.2862426659496424e-01
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18 -3.1264281718723121e+00 -4.1924022873627225e+00 5.9512680247918723e+00
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19 -4.3407167757777054e-01 5.8428103842327390e+00 -6.0433393810444853e+00
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20 2.3026133842723451e+00 2.9552056159787593e-02 -7.4952789772228434e-01
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21 -7.7473655187022250e-01 7.7388893262883784e-01 6.2736158342296552e-02
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22 1.6603364866966335e+00 -2.9367801261543445e+00 -2.3342260342469818e+00
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23 -1.6699329114530093e+00 -1.3088087271620072e+00 -7.9172253827715888e-01
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24 1.7900804065908333e+00 1.6304805621017786e+00 2.3038915888846510e+00
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25 -1.9674546833730522e-01 1.0510983853497511e+00 1.4541486874270233e+00
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26 -8.8313762566712167e-02 1.4804367928896129e+00 2.5513639280965590e+00
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27 -1.2490320852115100e+00 -1.9737520890838323e+00 7.8565948584169509e-01
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28 2.9789779555230393e+00 3.8088456373801565e+00 -2.3195005779078426e+00
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29 -1.5228448472974749e+00 -2.7903133017106532e+00 1.9619821524466814e+00
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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2.4294890492962999e+01 3.0347325682966968e+01 3.3820201867786089e+01 -7.1105145407394744e+01 -3.5810693265581229e+01 4.3483684612321461e+01
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run_forces: ! |2
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1 -3.5547855575570111e+00 4.0287093684262114e+00 -3.9869645340884801e+00
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2 -3.4493541354285702e+00 9.0642805501380508e+00 4.7388958769792158e+00
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3 2.1895616374799748e-01 8.7321671206312459e+00 9.1138305051058843e-01
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4 4.0454725776111961e-01 1.1703825070353404e+00 1.4277276437467361e+00
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5 3.0836945546572569e-02 -6.3338891074957600e+00 2.0556931620779189e+00
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6 5.2049045911099254e+00 -3.6946697560174835e+00 -8.3534127639509101e+00
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7 -7.8387806180394759e-01 -4.3841559354291073e+00 1.9271443633409984e+00
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8 -2.1556872088183845e-01 -1.9081189969060461e+00 2.2019550032145827e+00
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9 1.6263303460860108e+00 -4.3714904472485632e+00 6.6163769327397326e-01
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10 -7.4675899614036663e+00 4.1823518367578707e+00 2.8891805669669477e+00
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11 -9.1059932159297263e-01 -2.2661895638947338e+00 -1.1543544444219824e+00
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12 9.4058428289210614e+00 -2.5968139783935786e+00 -5.3500027307520048e-01
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13 5.9138904151835652e+00 -1.2562008243524563e+00 -2.3294348371173941e+00
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14 2.0646879566692116e+00 5.9041586885258601e-01 -1.3733700322276128e+00
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15 3.8374784910105875e-02 -2.8326258645669506e+00 -2.8927477810003452e+00
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16 -5.3239770591399713e+00 8.9328312197975523e-01 2.7598521055662952e+00
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17 -3.9540055528974118e+00 1.4357468212883817e+00 3.4721582095959200e+00
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18 -3.0279611313340724e+00 1.2681073034400807e+00 -1.1503209559626970e+00
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19 -1.9239678902706352e+00 -1.3242134762883913e+00 4.4911356430445117e+00
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20 -1.2623991049252579e+00 -2.1960965962407810e+00 9.1988403548467634e-01
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21 4.3082688438050791e+00 -1.1420444331518340e+00 -3.2727837285152765e+00
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22 2.5209084474771229e-02 5.3116215226482488e-01 -8.5735240307672556e-01
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23 2.7289139734873071e+00 -3.9899287773647423e+00 -4.0853667579875497e+00
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24 1.0926031561365961e+00 1.2988189830146233e+00 4.2022394276776094e+00
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25 -2.2885914839897685e+00 2.9633916090002344e+00 3.4649649113986380e+00
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26 -2.6664626977409487e+00 -2.8815741087188123e+00 -5.2586580088091219e+00
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27 1.1757585471555640e+00 1.6420797748418081e+00 -7.9517257143923448e-01
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28 4.7550022255629969e+00 6.8091435471752524e+00 -2.8253787377246828e+00
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29 -2.1649864415918119e+00 -3.4320286987770263e+00 2.7464661365186007e+00
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...
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