add unit test inputs for fix epot/lepton
This commit is contained in:
Axel Kohlmeyer
77
unittest/force-styles/tests/fix-timestep-epot_lepton.yaml
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77
unittest/force-styles/tests/fix-timestep-epot_lepton.yaml
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@ -0,0 +1,77 @@
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---
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lammps_version: 27 Jun 2024
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date_generated: Thu Jul 25 05:23:13 2024
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix efield
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pre_commands: ! ""
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post_commands: ! |
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region half block 0 EDGE EDGE EDGE EDGE EDGE
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fix move all nve
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fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1"
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input_file: in.fourmol
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natoms: 29
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global_scalar: 24.053820836170253
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run_pos: ! |2
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1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01
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2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01
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3 -7.0398277208953364e-01 1.2305442007296870e+00 -6.2777337959095758e-01
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4 -1.5818277418447926e+00 1.4837528245352911e+00 -1.2538808796681880e+00
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5 -9.0729118448236790e-01 9.2661863916543652e-01 3.9958383542336978e-01
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6 2.4837968642651539e-01 2.8318965710323424e-01 -1.2316675533799510e+00
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7 3.4143233737928985e-01 -2.2652080889821399e-02 -2.5292246648830696e+00
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8 1.1742106633496632e+00 -4.8857819177533296e-01 -6.3774855832878818e-01
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9 1.3804619006746952e+00 -2.5282186304504617e-01 2.8361638661486044e-01
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10 2.0510714422715428e+00 -1.4603992238436605e+00 -9.8323613298241641e-01
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11 1.7878067664442001e+00 -1.9921902225913919e+00 -1.8890639278278800e+00
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12 3.0062962291402449e+00 -4.9013271581056822e-01 -1.6231874104184338e+00
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13 4.0515414154880354e+00 -8.9202039400328714e-01 -1.6400010189207204e+00
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14 2.6066986955414859e+00 -4.1789289874186603e-01 -2.6634027530740045e+00
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15 2.9695346087268195e+00 5.5422728642528218e-01 -1.2342046800948778e+00
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16 2.6747089246970055e+00 -2.4124172919180635e+00 -2.3435358040545039e-02
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17 2.2153515161424591e+00 -2.0897925974376559e+00 1.1963115055447653e+00
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18 2.1369701703995672e+00 3.0158507413483879e+00 -3.5179348337128169e+00
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19 1.5355837136075503e+00 2.6255292355356850e+00 -4.2353987779858899e+00
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20 2.7727573005675157e+00 3.6923910449606199e+00 -3.9330842459130921e+00
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22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00
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23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00
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24 2.0689243582420707e+00 3.1513346907257525e+00 3.1550389754825381e+00
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25 1.3045351331495809e+00 3.2665125705836533e+00 2.5111855257438469e+00
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26 2.5809237402711407e+00 4.0117602605482343e+00 3.2212060529090203e+00
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27 -1.9611343130355228e+00 -4.3563411931353464e+00 2.1098293115521636e+00
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28 -2.7473562684513140e+00 -4.0200819932378886e+00 1.5830052163433823e+00
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29 -1.3126000191359133e+00 -3.5962518039481126e+00 2.2746342468736911e+00
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run_vel: ! |2
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1 8.1748902719248895e-03 1.6488825063890555e-02 4.7920575746796803e-03
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2 5.4511084007743318e-03 5.2051261388670498e-03 -1.4434422725438370e-03
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3 -8.2274804663814219e-03 -1.2934351097927732e-02 -4.0974640813287184e-03
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6 -3.9614471141667384e-02 4.6885125158393097e-02 3.6916688468892268e-02
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7 9.0823633550694307e-04 -1.0137209973964618e-02 -5.1576821598862101e-02
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8 7.7662077312228937e-03 -3.3034358179113549e-03 3.4641870510036560e-02
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9 1.9711566942801151e-03 3.6632927647716452e-03 1.5119486507285342e-02
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10 2.9189761590759169e-02 -2.9234948386605512e-02 -1.5014329233453094e-02
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11 -4.7800378310285741e-03 -3.7519133265433713e-03 -2.3499734597008941e-03
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12 2.2651912734175032e-03 -3.4688766322378106e-04 -3.0617028612628929e-03
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13 2.7541524307768692e-03 5.8168212242409026e-03 -7.9509320189794788e-04
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15 -1.8489707819649144e-03 -5.8542853523402688e-03 6.2913780244787517e-03
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16 1.8687298458400135e-02 -1.3267695591612149e-02 -4.5638131306342533e-02
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17 -1.2902476276599238e-02 9.7586450769834993e-03 3.7292773489970149e-02
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18 -8.0065797284243809e-04 -8.6270476160336701e-04 -1.4483040521307380e-03
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19 1.2452390811276265e-03 -2.5061097157054544e-03 7.2998631050251199e-03
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20 3.5930060220586732e-03 3.6938860299406654e-03 3.2322732694668697e-03
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21 -1.4689220345082588e-03 -2.7352130061578030e-04 7.0581623990333337e-04
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22 -7.0694199253619090e-03 -4.2577148926459460e-03 2.8079117595322244e-04
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23 6.0446963119181341e-03 -1.4000131615895693e-03 2.5819754845648850e-03
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24 3.1926367864219455e-04 -9.9445665025542493e-04 1.4999996888246658e-04
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25 1.3789754587624503e-04 -4.4335894897561037e-03 -8.1808136628206090e-04
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26 2.0485904035354775e-03 2.7813358632583834e-03 4.3245727149805969e-03
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27 4.5604120337294426e-04 -1.0305523013893942e-03 2.1188058337867958e-04
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28 -6.2544520861285771e-03 1.4127711177082084e-03 -1.8429821885090839e-03
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29 6.4110631550796319e-04 3.1273432723457764e-03 3.7253671103666878e-03
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...
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@ -0,0 +1,77 @@
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---
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lammps_version: 27 Jun 2024
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date_generated: Thu Jul 25 05:23:14 2024
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix efield
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pre_commands: ! ""
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post_commands: ! |
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region half block 0 EDGE EDGE EDGE EDGE EDGE
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fix move all nve
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fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" region half
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input_file: in.fourmol
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natoms: 29
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global_scalar: 23.362354499296277
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run_pos: ! |2
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1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01
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2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01
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3 -7.0398509489328243e-01 1.2305505728672561e+00 -6.2777617667397034e-01
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4 -1.5818160259170788e+00 1.4837409852928742e+00 -1.2538708748776086e+00
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5 -9.0719735527200218e-01 9.2652068440082169e-01 3.9954204708150570e-01
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6 2.4837966543189102e-01 2.8318973351568738e-01 -1.2316676191454061e+00
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7 3.4143233915513954e-01 -2.2652082568946554e-02 -2.5292246658165061e+00
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8 1.1742106609334979e+00 -4.8857818923052260e-01 -6.3774855737315483e-01
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9 1.3804619006758012e+00 -2.5282186302388332e-01 2.8361638664582128e-01
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10 2.0510714422251031e+00 -1.4603992237831411e+00 -9.8323613295984091e-01
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11 1.7878067664437562e+00 -1.9921902225910537e+00 -1.8890639278278771e+00
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12 3.0062962291411979e+00 -4.9013271581129958e-01 -1.6231874104189474e+00
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13 4.0515414154880700e+00 -8.9202039400332667e-01 -1.6400010189207255e+00
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14 2.6066986955415903e+00 -4.1789289874193392e-01 -2.6634027530740991e+00
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15 2.9695346087273786e+00 5.5422728642511987e-01 -1.2342046800950848e+00
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16 2.6747089246973057e+00 -2.4124172919184503e+00 -2.3435358040670606e-02
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17 2.2153515161430364e+00 -2.0897925974384783e+00 1.1963115055450686e+00
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18 2.1369701703991302e+00 3.0158507413490390e+00 -3.5179348337124896e+00
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19 1.5355837136075265e+00 2.6255292355357338e+00 -4.2353987779858606e+00
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20 2.7727573005674877e+00 3.6923910449606310e+00 -3.9330842459130633e+00
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21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00
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22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00
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23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00
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24 2.0689243582419663e+00 3.1513346907264923e+00 3.1550389754824169e+00
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25 1.3045351331492137e+00 3.2665125705841698e+00 2.5111855257432798e+00
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26 2.5809237402711096e+00 4.0117602605482601e+00 3.2212060529089785e+00
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28 -2.7473562684513166e+00 -4.0200819932378939e+00 1.5830052163433843e+00
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29 -1.3126000191359157e+00 -3.5962518039481259e+00 2.2746342468736964e+00
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run_vel: ! |2
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1 8.1707610252536762e-03 1.6516729522797459e-02 4.7898444127747793e-03
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2 5.4518750405498674e-03 5.2058557730251687e-03 -1.4441331386370641e-03
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3 -8.2289377254294322e-03 -1.2927459179389453e-02 -4.1002423460516626e-03
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4 -3.7700883579582412e-03 -6.5718761179186279e-03 -1.1180449896675260e-03
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6 -3.9614514600574871e-02 4.6885283311817079e-02 3.6916556408268048e-02
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7 9.0823995329068752e-04 -1.0137213428025349e-02 -5.1576824114592634e-02
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8 7.7662014866174776e-03 -3.3034295723750589e-03 3.4641871541434638e-02
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12 2.2651912749160931e-03 -3.4688766464208300e-04 -3.0617028620660344e-03
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13 2.7541524308356854e-03 5.8168212241007178e-03 -7.9509320188147147e-04
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17 -1.2902476275417624e-02 9.7586450753110940e-03 3.7292773490567067e-02
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18 -8.0065797374504898e-04 -8.6270476028742454e-04 -1.4483040514595652e-03
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19 1.2452390810788788e-03 -2.5061097156065682e-03 7.2998631050903854e-03
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20 3.5930060220034791e-03 3.6938860299639783e-03 3.2322732695251408e-03
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21 -1.4689220345081530e-03 -2.7352130061585414e-04 7.0581623990322755e-04
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22 -7.0694199253619021e-03 -4.2577148926459503e-03 2.8079117595321425e-04
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23 6.0446963119181419e-03 -1.4000131615895712e-03 2.5819754845648798e-03
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24 3.1926367843162763e-04 -9.9445664874966543e-04 1.4999996864545090e-04
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25 1.3789754514824566e-04 -4.4335894886887352e-03 -8.1808136740210897e-04
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26 2.0485904034778955e-03 2.7813358633230435e-03 4.3245727148973397e-03
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27 4.5604120333659156e-04 -1.0305523015253445e-03 2.1188058342984497e-04
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28 -6.2544520861335402e-03 1.4127711176935673e-03 -1.8429821885043371e-03
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29 6.4110631550259628e-04 3.1273432723195943e-03 3.7253671103774067e-03
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...
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