add tests for pair style coul/streitz
This commit is contained in:
Axel Kohlmeyer
94
unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
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94
unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
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@ -0,0 +1,94 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 7 18:05:39 202
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epsilon: 5e-13
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prerequisites: ! |
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atom full
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pair coul/streitz
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pre_commands: ! |
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variable units index metal
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! |
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pair_modify mix arithmetic
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velocity all scale 100.0
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pair_modify table 0
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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: coul/streitz 8.0 ewald
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pair_coeff: ! |
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* * AlO.streitz Al O Al O O
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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: 19.3337606135276
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init_stress: ! |-
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-5.3086784863631200e+00 -3.8663863505671787e+00 -7.5409592075109311e+00 -2.4239664884128915e+00 -6.4758709853038077e-01 -6.6613393190360437e-01
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init_forces: ! |2
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1 -9.9777594842839168e-01 -1.4930141723708712e+00 7.9542540097522674e-01
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2 1.0919902379220499e+00 1.1046418170658581e+00 -1.1739579972604144e+00
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3 3.1695099342583921e-01 7.0004671680351072e-01 1.9090123752032032e-01
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4 -4.6586945562397059e-01 1.0729316045705929e-01 -3.2251653980097111e-01
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5 -1.8544713456083931e-01 -1.6619354981229170e-01 5.6639619537648878e-01
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6 1.1528007863466749e-01 -7.8989750900227362e-01 -3.5594897893865993e+00
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7 6.0974019594230655e-02 5.0283087104092850e-01 3.2652458835156586e+00
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8 1.9541299539288459e-01 -6.0821271114759190e-01 -1.9654619310624613e+00
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9 4.7198761108972315e-01 4.4485434613214325e-01 2.3833726189411051e+00
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10 -3.1336027100986708e-01 8.5593395818470674e-01 -2.3935574899589945e-02
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11 -1.9845111005404370e-01 -3.0653914542480726e-01 -5.5259735638898644e-01
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12 -7.0596747683872063e-01 -3.9966849312650937e-01 5.5781409003566895e-01
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13 4.8332641735610493e-01 -1.2230807240822213e-01 -5.3655904570156121e-02
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14 -1.8084366020759909e-01 1.0472280538767557e-01 -5.1998541247558028e-01
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15 6.0323348529143769e-02 5.0786687242987116e-01 9.2305964535309384e-02
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16 -4.9126560375524397e-01 -1.2055263538562701e-01 3.1796817326111766e+00
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17 7.8592461141559122e-01 -3.3176540332145155e-01 -2.9835024774905690e+00
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18 8.4443056271485711e-02 8.4032513723267710e-01 -2.9133528745582327e+00
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19 9.8930017389619374e-01 4.5562520947384916e-01 1.7495632958723766e+00
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20 -1.1067495066957029e+00 -1.3082424520151359e+00 1.2551294183367934e+00
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21 7.5887024981340467e-01 1.0453845257402070e+00 -2.9031988326599207e+00
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22 7.8274744628402548e-01 3.0089781947993850e-02 1.9563607301865720e+00
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23 -1.5618236712691760e+00 -1.0540138610191800e+00 9.7066977382740349e-01
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24 -6.4819771634452239e-01 2.6511588931021941e+00 -1.5699233602286395e+00
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25 1.4313042881725835e+00 -6.6510949778228079e-01 1.4034529292448705e+00
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26 -7.8844229331057747e-01 -1.9835183139811976e+00 1.7456450076913010e-01
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27 -4.0573888388978618e-01 2.9330140718139952e+00 -1.0191959453561319e+00
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28 1.4599082339749709e+00 -1.1137079999601494e+00 1.1194166285875853e+00
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29 -1.0388110297844579e+00 -1.8210443500550793e+00 -9.9526404197437260e-02
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run_vdwl: 0
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run_coul: 17.6107797790349
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run_stress: ! |-
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-5.7306972095366415e+00 -3.8270510700116196e+00 -7.2779289330125732e+00 -2.5362745653990735e+00 -7.8565195626099893e-01 -1.3039738114740602e+00
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run_forces: ! |2
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1 -9.2469944376363478e-01 -1.4633990604614862e+00 6.1623324473144792e-01
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2 9.8769980028585203e-01 1.0246168054119145e+00 -9.9555728698479706e-01
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3 3.2795947395595054e-01 7.3990072299044563e-01 2.0964247130025565e-01
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4 -4.3816074220748102e-01 9.3677606560656823e-02 -3.1713411018068471e-01
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5 -1.7952682653513213e-01 -1.6505898170269842e-01 5.4467602013728056e-01
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6 1.4393079881714252e-01 -8.4360752690500496e-01 -3.6132694843745248e+00
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7 5.7463149876039572e-02 5.5667854235582193e-01 3.3580529175679255e+00
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8 2.5755285591544669e-01 -5.4230668534859150e-01 -1.7678224361644457e+00
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9 4.0439090182406828e-01 3.5935731614353328e-01 2.1420550846668656e+00
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10 -3.2060541264126202e-01 8.4296326730048421e-01 -4.9149743886351099e-02
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11 -1.8625599585102814e-01 -2.8622315342513477e-01 -5.1047977683976953e-01
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12 -6.9917040965471888e-01 -4.0095737678873944e-01 5.2949097463363126e-01
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13 4.6175524623413344e-01 -1.0368824662732480e-01 -4.9311690547319188e-02
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14 -1.6996836045964978e-01 9.0738886674394365e-02 -4.8811626882649645e-01
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15 5.2186719741275256e-02 4.9901704129949681e-01 9.9548046955244912e-02
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16 -5.7746801629210798e-01 -1.8477427567456291e-02 3.3035800908683361e+00
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17 8.4578770140175308e-01 -3.9183056934394106e-01 -3.1272609108735243e+00
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18 1.1534016407507593e-02 7.3129309519506891e-01 -2.7341472962337385e+00
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19 1.1195851145146967e+00 6.0217647054773749e-01 1.7300303327527813e+00
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20 -1.1636306814896318e+00 -1.3439631451481258e+00 1.0910159858362631e+00
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21 7.6793445512724079e-01 8.9579468101024207e-01 -2.8104002419134653e+00
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22 9.1200586623602120e-01 1.4075388341601403e-01 1.9417689855355895e+00
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23 -1.6979025524191678e+00 -1.0179017340175387e+00 8.8976666169167618e-01
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24 -6.8161874955847124e-01 2.5837248403707593e+00 -1.5235371697927560e+00
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25 1.5229269410706676e+00 -5.6677307068306881e-01 1.4598684598913816e+00
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26 -8.4661937069642890e-01 -2.0149673927706684e+00 7.0260249515732662e-02
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27 -4.7328933846867238e-01 2.9391689652428674e+00 -9.1013338727296678e-01
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28 1.5533967438622545e+00 -1.0953629455445881e+00 1.1065174454831872e+00
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29 -1.0671938852326637e+00 -1.8453448081850712e+00 -1.9618716767675881e-01
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...
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89
unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
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89
unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
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@ -0,0 +1,89 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 7 17:58:41 202
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epsilon: 5e-13
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prerequisites: ! |
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atom full
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pair coul/streitz
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pre_commands: ! |
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variable units index metal
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! |
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pair_modify mix arithmetic
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velocity all scale 100.0
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input_file: in.fourmol
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pair_style: coul/streitz 8.0 wolf 0.25
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pair_coeff: ! |
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* * AlO.streitz Al O Al O O
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 4.52330695008905
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init_stress: ! |-
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-5.3364203656609357e+00 -3.9274878201804135e+00 -7.6379055532292828e+00 -2.3981973732002277e+00 -6.3571914128820906e-01 -6.3315072609210254e-01
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init_forces: ! |2
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1 -1.0060536384773506e+00 -1.4923622879547751e+00 8.0504645406276676e-01
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2 1.0964276670000714e+00 1.0988055512190200e+00 -1.1811295576288854e+00
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3 3.1640159528719336e-01 6.9980709422344867e-01 1.9155462540345794e-01
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4 -4.6343903646201212e-01 1.0782829423624284e-01 -3.2495594621649648e-01
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5 -1.8323250804268254e-01 -1.6437683847224077e-01 5.6500149817509870e-01
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6 1.2568350269861950e-01 -7.8023299542002111e-01 -3.5823950476984003e+00
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7 5.3814302266083344e-02 4.9438544061298023e-01 3.2795455498172492e+00
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8 1.9283217942188260e-01 -6.2236449257742676e-01 -1.9507265130580471e+00
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9 4.7638808646835124e-01 4.5207942982993604e-01 2.3820977010933162e+00
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10 -3.1412318083119672e-01 8.5809304385201080e-01 -2.5376875735123653e-02
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11 -1.9990382758512321e-01 -3.0347474896634358e-01 -5.5504918380940160e-01
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12 -6.9859973381877671e-01 -4.0939894852494124e-01 5.6378014224830775e-01
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13 4.8157109970609618e-01 -1.1996297644872864e-01 -5.4739025166845805e-02
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14 -1.8394210751224815e-01 1.0783420427876164e-01 -5.2115847357073308e-01
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15 5.8145964732952790e-02 5.1014385139713891e-01 9.0295707631189950e-02
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16 -4.9344253511350489e-01 -1.1494897712828933e-01 3.1865085274110561e+00
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17 7.8484933934286893e-01 -3.3726120666220699e-01 -3.0000263143783648e+00
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18 9.2831124785555413e-02 8.7120709422494558e-01 -2.9402922851195603e+00
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19 9.8636840939613024e-01 4.3972933346249987e-01 1.7669571633812318e+00
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20 -1.1103240223565314e+00 -1.3209544830517879e+00 1.2702709194545001e+00
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21 7.5932754491369248e-01 1.0658208378328347e+00 -2.9236537848243658e+00
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22 7.8154029533369807e-01 2.2871144206015472e-02 1.9682692375424522e+00
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23 -1.5637173646996134e+00 -1.0634773591503528e+00 9.8188534689773510e-01
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24 -6.5189352696799518e-01 2.6885476310343552e+00 -1.5861780626035069e+00
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25 1.4349638991251390e+00 -6.8130168909348232e-01 1.4112839416560021e+00
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26 -7.8872845470690123e-01 -2.0040610565732471e+00 1.8202458809738267e-01
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27 -4.1786503573524936e-01 2.9727019311628835e+00 -1.0372089575038479e+00
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28 1.4672946614091067e+00 -1.1339632350120408e+00 1.1290303061925724e+00
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29 -1.0331746995782534e+00 -1.8417135865371881e+00 -9.0661681750742795e-02
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run_vdwl: 0
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run_coul: 2.78075250188602
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run_stress: ! |-
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-5.7589740747404425e+00 -3.8737473874024548e+00 -7.3573126149975385e+00 -2.5143257039647411e+00 -7.7561600251146512e-01 -1.2842633088937629e+00
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run_forces: ! |2
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1 -9.3128585103467421e-01 -1.4616893717996533e+00 6.2506771777797521e-01
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2 9.9071843787358538e-01 1.0179453831421861e+00 -1.0018467536007236e+00
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3 3.2738862523605139e-01 7.3961485179912378e-01 2.1031861326785153e-01
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4 -4.3570490323349020e-01 9.4014176356369397e-02 -3.1939631015404735e-01
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5 -1.7749610624243761e-01 -1.6340042458227050e-01 5.4321830282534356e-01
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6 1.5298263043785579e-01 -8.3596553476744107e-01 -3.6363585347816545e+00
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7 5.0981026787524579e-02 5.4981977020740402e-01 3.3723449387033395e+00
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8 2.5638650322834017e-01 -5.5576305085263611e-01 -1.7524972652803890e+00
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9 4.0778863226841844e-01 3.6609515100176848e-01 2.1400447288877578e+00
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10 -3.2159814476754445e-01 8.4502007492935960e-01 -5.0562869608917954e-02
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11 -1.8790431507333358e-01 -2.8300006615889345e-01 -5.1285840704641150e-01
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12 -6.9142308356287230e-01 -4.1008262499004605e-01 5.3572171975141014e-01
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13 4.6001850371065678e-01 -1.0141349891338225e-01 -5.0547820730950384e-02
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14 -1.7312661472286200e-01 9.3686247295773600e-02 -4.8916660652219174e-01
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15 4.9914154233852218e-02 5.0091152023434993e-01 9.7339949880540566e-02
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16 -5.8125997969989962e-01 -1.2279912187758157e-02 3.3102125078790734e+00
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17 8.4626952031853975e-01 -3.9709096494138280e-01 -3.1424785110825222e+00
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18 2.1864863169689927e-02 7.6236371184048335e-01 -2.7557044957753711e+00
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19 1.1165309584966197e+00 5.8715426575082763e-01 1.7442176730237862e+00
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20 -1.1689321882211814e+00 -1.3575484708613954e+00 1.1028226120139750e+00
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21 7.6809695561300151e-01 9.1119397074810926e-01 -2.8259007666833904e+00
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22 9.1175488552355965e-01 1.3597417945171963e-01 1.9511945805061304e+00
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23 -1.7000136380435098e+00 -1.0254084262251817e+00 8.9820251215424329e-01
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24 -6.8314166457271142e-01 2.6146284166471978e+00 -1.5361984137600566e+00
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25 1.5256776337067839e+00 -5.7933550776987075e-01 1.4663995955600964e+00
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26 -8.4805771113863260e-01 -2.0325653194590081e+00 7.5982750507623417e-02
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27 -4.8492481270327847e-01 2.9736485046479002e+00 -9.2449873137985972e-01
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28 1.5613821808695787e+00 -1.1130593922337220e+00 1.1148658058223095e+00
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29 -1.0628864984576303e+00 -1.8634676583099292e+00 -1.8993852215497148e-01
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...
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