angle-spica.yaml using in.spica and data.spica
in.spica and data.spica based on in.fourmol and data.fourmol with pair style lj_spica instead of pair style zero
This commit is contained in:
alphataubio
@ -706,6 +706,9 @@ TEST(AngleStyle, numdiff)
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TEST(AngleStyle, single)
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{
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if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
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// angle-spica test not compatible with pair zero
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if (utils::strmatch(test_config.angle_style, "^spica")) GTEST_SKIP();
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LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
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87
unittest/force-styles/tests/angle-spica.yaml
Normal file
87
unittest/force-styles/tests/angle-spica.yaml
Normal file
@ -0,0 +1,87 @@
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---
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lammps_version: 7 Feb 2024
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tags: generated
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date_generated: Wed Jun 5 18:31:11 2024
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epsilon: 1e-12
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skip_tests:
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prerequisites: ! |
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atom full
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angle spica
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pair lj/spica
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pre_commands: ! |
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variable write_data_pair index ij
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post_commands: ! |
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pair_style lj/spica 8.0
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input_file: in.spica
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angle_style: spica
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angle_coeff: ! "1 33.5 110.1 \n2 46.1 111.3 \n3 40.0 120.0 \n4 33.0 108.5 \n"
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equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 38.36438529349082
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init_stress: ! |2-
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6.2288484633192937e+01 -2.4958587357033732e+01 1.5261156310077459e+02 2.7527094178009044e+01 4.2708401447133369e+01 -2.5265950282815652e+01
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init_forces: ! |2
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1 1.7230431704651284e+01 4.0071311825737794e+01 2.5153895595391262e+01
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2 1.4681450443715043e+01 9.4049099264163125e+00 -2.0102364558934152e+01
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3 -1.9308548347980725e+01 -2.8460741684874360e+01 6.4339170989100403e+00
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4 -5.2290857572683347e+00 -9.4927850504411957e+00 1.8003472602849664e+00
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5 -1.6382493884699279e+01 -1.4784175400797803e+01 -6.1931262199840624e+00
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6 -5.4493064751680564e+01 7.5613258287794565e+01 6.9941734306087866e+01
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7 -4.7395486031142198e+01 3.7640428970968820e+00 -2.4566126298992822e+02
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8 4.8960191044380039e+01 -4.5712855041323763e+01 1.9415466008820243e+02
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9 -8.3924213860655783e+00 2.4590103192063562e+01 3.2878160380265854e+01
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10 6.8038129570966305e+01 -4.6569300903873433e+01 -7.6671701712056688e+01
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11 -2.1258622382772373e+01 -7.4008599257925383e+00 8.3610564111488799e+00
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12 5.9901920466154710e+00 -3.0542621446562030e+00 -7.5713636171526382e+00
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13 1.4189850824692691e+00 1.0835451791895949e+00 4.9993493214959894e-01
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14 1.1355220599075533e+01 2.4997321466757656e+00 -5.2256561116849181e+00
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15 1.3933035015335755e+00 -2.0786326583247088e+00 8.7283364302611144e+00
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16 4.5875574605935235e+01 -2.7754880718666161e+01 -1.0582764215323260e+02
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17 -4.2451226361036497e+01 2.8306085448648393e+01 1.1928362036932688e+02
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18 5.2926497658556788e-02 7.0441277800577096e-01 -2.9584690206819020e+00
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19 -8.6276212064612834e-01 -1.0756990560638664e+00 1.2826229074637665e+00
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20 7.9148971075772434e-01 3.3735689913016514e-01 1.7102043999486722e+00
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21 -5.9956840446092086e+00 -6.6440354071373493e+00 1.8013592125677949e+01
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22 -1.4065918957775763e+01 -4.6031498182035513e+00 -1.5782854315475038e+01
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23 2.0049558879496164e+01 1.1260925334020174e+01 -2.2177902350101499e+00
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24 3.2508269160599186e+00 -1.9979416528015960e+01 1.0409971951734974e+01
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25 -1.6060493526274090e+01 9.4218054960789366e-01 -1.2854339891002313e+01
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26 1.2797730884335980e+01 1.9024610945429981e+01 2.4201678955447798e+00
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27 5.3169168679178105e+00 -2.2776165356368182e+01 9.1726846500285717e+00
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28 -1.9217628865768805e+01 7.5096140408582208e+00 -1.2798872429928149e+01
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29 1.3910508062151619e+01 1.5274870243863951e+01 3.6205364526432242e+00
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run_energy: 38.176417113761396
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run_stress: ! |2-
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6.1357382915550481e+01 -2.4715660959892247e+01 1.5186466302604836e+02 2.7218614858138846e+01 4.2112515489269541e+01 -2.5607593286714120e+01
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run_forces: ! |2
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1 1.7145760907927180e+01 4.0174672565571342e+01 2.5205552180237635e+01
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2 1.4615170171901832e+01 9.2708448155131897e+00 -2.0078351161345097e+01
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3 -1.9027637897644411e+01 -2.8642960432918144e+01 6.2314807077302952e+00
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4 -5.2736618463889080e+00 -9.3424901289763778e+00 1.9422015848783882e+00
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5 -1.6468832074580213e+01 -1.4729606520686309e+01 -6.2023333708615995e+00
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6 -5.3718294227422540e+01 7.4801671388546964e+01 6.8368190594240389e+01
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7 -4.7118098933035071e+01 3.8739803262288781e+00 -2.4290995583077535e+02
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8 4.7876325968669121e+01 -4.4923173742504034e+01 1.9297993934786507e+02
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9 -8.3824572561250399e+00 2.4542635562122975e+01 3.2839238074098198e+01
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10 6.8198580866574645e+01 -4.6830380612887495e+01 -7.6629764788623447e+01
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11 -2.1232237676690062e+01 -7.3683045541850962e+00 8.3643364257797792e+00
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12 5.6908584692226185e+00 -2.9956405260312478e+00 -7.3282063658600993e+00
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13 1.3684378256951288e+00 9.7105537426706034e-01 5.7801503997630133e-01
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14 1.1379285236061559e+01 2.6704814459393837e+00 -5.2142720262734468e+00
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15 1.5246096380310767e+00 -1.9886210527177606e+00 8.4529064022347313e+00
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16 4.5766629638536287e+01 -2.7729192853260034e+01 -1.0555847936417963e+02
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17 -4.2311907917867423e+01 2.8269504758036135e+01 1.1894203420097222e+02
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18 4.5978604531469895e-02 6.0605282956542328e-01 -2.5489959663795330e+00
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19 -7.4282409641952973e-01 -9.2821937232343465e-01 1.1099668747784261e+00
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20 6.7850316938866917e-01 2.8824602749664086e-01 1.4733945401265087e+00
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21 -6.1707359561298754e+00 -6.7761831890615607e+00 1.8428059527969836e+01
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22 -1.3998960882672469e+01 -4.5334962854737153e+00 -1.5964259983712697e+01
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23 2.0157648747423554e+01 1.1323428247127397e+01 -2.4508469770619676e+00
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24 3.5283602170234043e+00 -2.0588385440875950e+01 1.0846305899711011e+01
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25 -1.6431076320543696e+01 1.1358029038847810e+00 -1.3239288833419160e+01
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26 1.2890779580326928e+01 1.9439960296533382e+01 2.3687830191265684e+00
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27 5.4188347979018312e+00 -2.2961492507008920e+01 9.2221110477962096e+00
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28 -1.9337322641186159e+01 7.5984768842531718e+00 -1.2868573316667142e+01
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29 1.3928283887490117e+01 1.5371333793823325e+01 3.6408125176375652e+00
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...
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233
unittest/force-styles/tests/data.spica
Normal file
233
unittest/force-styles/tests/data.spica
Normal file
@ -0,0 +1,233 @@
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LAMMPS data file via write_data, version 5 May 2020, timestep = 0
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29 atoms
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5 atom types
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24 bonds
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5 bond types
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30 angles
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4 angle types
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31 dihedrals
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5 dihedral types
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2 impropers
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2 improper types
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-6.024572 8.975428 xlo xhi
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-7.692866 7.307134 ylo yhi
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-8.086924 6.913076 zlo zhi
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Masses
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1 12.0107
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2 4.00794
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3 14.0067
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4 15.9994
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5 15.9994
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PairIJ Coeffs # lj/spica
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1 1 lj9_6 0.02 2.5
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1 2 lj9_6 0.01 1.58114
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1 3 lj9_6 0.02 2.82843
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1 4 lj9_6 0.0173205 2.78388
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1 5 lj9_6 0.0173205 2.78388
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2 2 lj12_4 0.005 1.0
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2 3 lj12_4 0.01 1.78885
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2 4 lj12_4 0.005 0.5
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2 5 lj12_4 0.00866025 1.76068 8
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3 3 lj12_6 0.02 3.2 8
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3 4 lj12_6 0.0173205 3.1496 8
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3 5 lj12_6 0.0173205 3.1496 8
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4 4 lj9_6 0.015 3.1 8
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4 5 lj9_6 0.015 3.1 8
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5 5 lj9_6 0.015 3.1 8
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Bond Coeffs # zero
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1 1.5
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2 1.1
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3 1.3
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4 1.2
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5 1
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Angle Coeffs # spica
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1 33.5 110.1
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2 46.1 111.3
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3 40 120
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4 33 108.5
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Dihedral Coeffs # zero
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1
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2
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3
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4
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5
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Improper Coeffs # zero
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1
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2
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Atoms # full
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10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
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11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
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12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
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13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
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14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
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2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
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3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
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4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
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6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
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7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
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19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
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15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
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18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
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20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
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8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
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9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 0 0 0
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16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 0 0 0
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17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 0 0 0
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1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
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5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0
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21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
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22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
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23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
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24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0
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25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0
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26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0
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27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0
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28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0
|
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29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0
|
||||
|
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Velocities
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1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
|
||||
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
|
||||
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
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||||
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
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||||
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
|
||||
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
|
||||
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
|
||||
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
|
||||
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
|
||||
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
|
||||
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
|
||||
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
|
||||
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
|
||||
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
|
||||
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
|
||||
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
|
||||
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
|
||||
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
|
||||
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
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||||
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
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||||
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
|
||||
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
|
||||
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
|
||||
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
|
||||
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
|
||||
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
|
||||
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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||||
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
|
||||
|
||||
Bonds
|
||||
|
||||
1 5 1 2
|
||||
2 3 1 3
|
||||
3 2 3 4
|
||||
4 2 3 5
|
||||
5 1 3 6
|
||||
6 3 6 8
|
||||
7 4 6 7
|
||||
8 5 8 9
|
||||
9 3 8 10
|
||||
10 2 10 11
|
||||
11 1 10 12
|
||||
12 1 10 16
|
||||
13 2 12 13
|
||||
14 2 12 14
|
||||
15 2 12 15
|
||||
16 4 16 17
|
||||
17 5 18 19
|
||||
18 5 18 20
|
||||
19 5 21 22
|
||||
20 5 21 23
|
||||
21 5 24 25
|
||||
22 5 24 26
|
||||
23 5 27 28
|
||||
24 5 27 29
|
||||
|
||||
Angles
|
||||
|
||||
1 4 2 1 3
|
||||
2 4 1 3 5
|
||||
3 4 1 3 4
|
||||
4 4 1 3 6
|
||||
5 4 4 3 5
|
||||
6 2 5 3 6
|
||||
7 2 4 3 6
|
||||
8 3 3 6 7
|
||||
9 3 3 6 8
|
||||
10 3 7 6 8
|
||||
11 2 6 8 9
|
||||
12 2 9 8 10
|
||||
13 3 6 8 10
|
||||
14 2 8 10 11
|
||||
15 3 8 10 16
|
||||
16 2 11 10 12
|
||||
17 1 12 10 16
|
||||
18 1 8 10 12
|
||||
19 2 11 10 16
|
||||
20 2 10 12 15
|
||||
21 2 10 12 14
|
||||
22 2 10 12 13
|
||||
23 4 13 12 15
|
||||
24 4 13 12 14
|
||||
25 4 14 12 15
|
||||
26 4 10 16 17
|
||||
27 1 19 18 20
|
||||
28 1 22 21 23
|
||||
29 1 25 24 26
|
||||
30 1 28 27 29
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 2 2 1 3 6
|
||||
2 2 2 1 3 4
|
||||
3 3 2 1 3 5
|
||||
4 1 1 3 6 8
|
||||
5 1 1 3 6 7
|
||||
6 5 4 3 6 8
|
||||
7 5 4 3 6 7
|
||||
8 5 5 3 6 8
|
||||
9 5 5 3 6 7
|
||||
10 4 3 6 8 9
|
||||
11 3 3 6 8 10
|
||||
12 3 7 6 8 9
|
||||
13 4 7 6 8 10
|
||||
14 2 6 8 10 12
|
||||
15 2 6 8 10 16
|
||||
16 2 6 8 10 11
|
||||
17 2 9 8 10 12
|
||||
18 4 9 8 10 16
|
||||
19 5 9 8 10 11
|
||||
20 5 8 10 12 13
|
||||
21 1 8 10 12 14
|
||||
22 5 8 10 12 15
|
||||
23 4 8 10 16 17
|
||||
24 5 11 10 12 13
|
||||
25 5 11 10 12 14
|
||||
26 5 11 10 12 15
|
||||
27 2 11 10 16 17
|
||||
28 2 12 10 16 17
|
||||
29 5 16 10 12 13
|
||||
30 5 16 10 12 14
|
||||
31 5 16 10 12 15
|
||||
|
||||
Impropers
|
||||
|
||||
1 1 6 3 8 7
|
||||
2 2 8 6 10 9
|
||||
32
unittest/force-styles/tests/in.spica
Normal file
32
unittest/force-styles/tests/in.spica
Normal file
@ -0,0 +1,32 @@
|
||||
variable newton_pair index on
|
||||
variable newton_bond index on
|
||||
variable bond_factor index 0.10
|
||||
variable angle_factor index 0.25
|
||||
variable dihedral_factor index 0.50
|
||||
variable units index real
|
||||
variable input_dir index .
|
||||
variable data_file index ${input_dir}/data.spica
|
||||
variable pair_style index 'lj/spica 8.0'
|
||||
variable bond_style index zero
|
||||
variable angle_style index spica
|
||||
variable dihedral_style index zero
|
||||
variable improper_style index zero
|
||||
variable t_target index 100.0
|
||||
|
||||
echo both
|
||||
|
||||
atom_style full
|
||||
atom_modify map array
|
||||
neigh_modify delay 2 every 2 check no
|
||||
units ${units}
|
||||
timestep 0.1
|
||||
newton ${newton_pair} ${newton_bond}
|
||||
special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
|
||||
|
||||
pair_style ${pair_style}
|
||||
bond_style ${bond_style}
|
||||
angle_style ${angle_style}
|
||||
dihedral_style ${dihedral_style}
|
||||
improper_style ${improper_style}
|
||||
|
||||
read_data ${data_file}
|
||||
Reference in New Issue
Block a user