95 lines
5.3 KiB
YAML
95 lines
5.3 KiB
YAML
---
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lammps_version: 30 Jul 2021
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date_generated: Tue Aug 24 16:00:03 2021
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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 coul/long
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kspace ewald
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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 0
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pair_modify compute no
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group none empty
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change_box all triclinic
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change_box none xy final 0.5 xz final 0.5 yz final 0.5
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
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* *
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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: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -5.3448670515756946e-01 7.8599782106382812e-02 2.0710927588803751e-01
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2 2.2178420089971082e-01 -2.7643402434627568e-01 -1.2760374351052742e-01
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3 -3.4754319998885001e-02 -9.3504708496478690e-03 1.9886382422593211e-02
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4 1.6445863380462616e-01 2.8359395290019698e-02 -7.8729303809635401e-02
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5 1.6233641307706351e-01 7.5986707200382503e-02 -3.6930511107003808e-02
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6 5.6637631370696451e-01 4.1893463304019041e-01 -6.7664491982745634e-01
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7 -3.3948920528780069e-01 -3.9999223701116160e-01 4.0048374439634377e-01
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8 -1.4238445302733072e-01 -6.2030995164738334e-01 3.3646022882523446e-01
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9 1.8321468690702236e-01 3.2329505791288987e-01 5.5419174179294289e-02
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10 -5.1536377515236292e-02 1.1099268040025226e-01 -1.4084559805296692e-02
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11 -8.4444394935712291e-02 1.5159947723172223e-01 -3.9463118427389220e-02
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12 4.5970202214672301e-01 -4.2545537704155284e-01 3.2406840753999723e-02
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13 -1.5666599035798093e-01 1.1527633374087305e-01 2.7654374124323384e-02
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14 -1.7363583497646881e-01 1.3581078235758284e-01 1.0662571297963025e-02
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15 -1.3881062069365652e-01 8.5530348257713926e-02 -1.3048746581823758e-02
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16 -3.3884433626020932e-01 4.3401859035700502e-01 5.3769217618752685e-01
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17 1.3001440137507966e-01 -4.1589115651366521e-01 -7.9670451166464484e-01
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18 7.5681379375335611e-01 1.5582935725479723e+00 -1.4210097554885777e+00
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19 -2.8085336420242663e-01 -7.8741407964003718e-01 7.8245857403750418e-01
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20 -4.0594967301158125e-01 -7.0553497589712044e-01 7.5613349420219689e-01
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21 5.0704592271800275e-01 5.6580880704147107e-01 -1.1619399232386021e+00
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22 -2.8704161808189710e-01 -1.3216031203060810e-01 5.8097825566381744e-01
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23 -2.8642030339820157e-01 -3.0776190804563458e-01 5.5724240346862619e-01
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24 8.9772331662676536e-02 1.7084621364125749e+00 -3.1646797639105334e-01
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25 1.3203890191695800e-01 -6.8368673665866730e-01 2.4609923757704671e-01
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26 -2.4575213176251201e-01 -9.4797999409036526e-01 8.5244090147042331e-02
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27 -8.6290089809075665e-01 1.6205604497958011e+00 -9.3012639603990466e-01
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28 5.6895188209221181e-01 -9.0851861726847494e-01 5.3413668936060954e-01
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29 4.2146072269782930e-01 -7.9103891265223736e-01 4.4268595335975636e-01
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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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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -5.3334348792473663e-01 7.8785708829614623e-02 2.0952494330848997e-01
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2 2.2047697818092868e-01 -2.7713623100478413e-01 -1.2893818878633795e-01
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3 -3.4736144178054582e-02 -9.3340960282083715e-03 1.9999043638795875e-02
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4 1.6460652383725125e-01 2.8241875764049424e-02 -7.9113572796586790e-02
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5 1.6215649863110154e-01 7.5978103359921431e-02 -3.7484057379720333e-02
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6 5.6599278205644532e-01 4.1851641614579382e-01 -6.7992950478127434e-01
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7 -3.3968790345085564e-01 -4.0048941901454138e-01 4.0256715056329251e-01
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8 -1.4127588913092420e-01 -6.2017022889258322e-01 3.3993571378136456e-01
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9 1.8227911587148210e-01 3.2295764963388313e-01 5.3201479166533922e-02
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10 -5.1700413623535821e-02 1.1111482057473794e-01 -1.4551185576318685e-02
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11 -8.4630638764449165e-02 1.5198576029820277e-01 -3.9867702658817644e-02
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12 4.6027933614580008e-01 -4.2553026862869375e-01 3.4381287211854843e-02
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13 -1.5686137135126832e-01 1.1537512460453701e-01 2.7055222353983506e-02
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14 -1.7378447342619111e-01 1.3594753630000173e-01 1.0206866580498939e-02
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15 -1.3885301533726085e-01 8.5409407767259818e-02 -1.3828540594015035e-02
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16 -3.4001275168031081e-01 4.3481964910483151e-01 5.3551094197240323e-01
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17 1.3095652292939247e-01 -4.1543488278945484e-01 -7.9439775989272843e-01
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18 7.6130155207510231e-01 1.5641161174020948e+00 -1.4166082689671402e+00
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19 -2.8201484020970297e-01 -7.8931009820541154e-01 7.8114406552076276e-01
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20 -4.0864600217287589e-01 -7.0869378747084499e-01 7.5398290929506750e-01
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21 5.0731879438820993e-01 5.5710526946109051e-01 -1.1569855994010214e+00
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22 -2.8670662557005039e-01 -1.2787743295502346e-01 5.7883709816985718e-01
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23 -2.8655446637042009e-01 -3.0420640641646041e-01 5.5485906877201041e-01
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24 9.1000147200901771e-02 1.7036643907704361e+00 -3.1478809556214382e-01
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25 1.3087682966252198e-01 -6.8159119768456733e-01 2.4475033518411687e-01
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26 -2.4585864030573110e-01 -9.4550397751699744e-01 8.4357627318536146e-02
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27 -8.6391407541084209e-01 1.6204449844939783e+00 -9.2544999434421571e-01
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28 5.6947333589361271e-01 -9.0807662135609435e-01 5.3159257072970112e-01
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29 4.2186232203445834e-01 -7.9110816654676352e-01 4.4003614717305051e-01
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...
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