add tester for dihedral style and few tests
This commit is contained in:
abhishandy
@ -349,9 +349,9 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
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return;
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}
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TEST(ImproperStyle, plain)
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TEST(DihedralStyle, plain)
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{
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const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
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const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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@ -574,10 +574,10 @@ TEST(ImproperStyle, plain)
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if (!verbose) ::testing::internal::GetCapturedStdout();
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};
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TEST(ImproperStyle, omp)
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TEST(DihedralStyle, omp)
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{
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if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
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const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
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const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
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"-pk", "omp", "4", "-sf", "omp"};
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char **argv = (char **)args;
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87
unittest/force-styles/tests/dihedral-charmm.yaml
Normal file
87
unittest/force-styles/tests/dihedral-charmm.yaml
Normal file
@ -0,0 +1,87 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 14 23:28:04 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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dihedral charmm
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pre_commands: ! ""
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post_commands: ! |
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special_bonds charmm
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input_file: in.fourmol
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dihedral_style: charmm
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dihedral_coeff: ! |
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1 75.0 2 160 0.5
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2 45.0 4 120 1.0
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3 56.0 0 110 0.0
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4 23.0 1 180 0.5
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5 19.0 3 90 1.0
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extract: ! ""
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natoms: 29
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init_energy: 789.17395858648
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init_stress: ! |-
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-6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02
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init_forces: ! |2
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1 -2.1511698742845866e+01 4.0249060564855860e+01 -9.0013321196300495e+01
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2 -8.1931697051663761e+00 4.2308632119002461e+00 -4.0030670619001576e+00
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3 9.1213724359021342e+01 -1.3766351447039605e+02 8.1969246558440773e+01
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4 -4.8202572898596316e+01 -8.0465316960733553e+00 6.4757081520864901e+01
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5 -6.2252471689207432e+01 2.2804485244022331e+01 -5.3285277341381354e+00
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6 9.1271091191895337e+01 1.3743691097166200e+02 -3.9344000137592637e+01
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7 -4.7435622518386936e+01 -5.1206081255886986e+01 8.4101355581705430e+00
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8 2.2568717344776448e+02 1.6221073825524249e+02 5.7667169753528370e+01
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9 -2.0794865226210746e+00 5.0314964909952629e+00 -7.5468528100469179e-01
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10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01
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11 3.9909170606249432e+01 2.0810704935563001e+02 -1.3665198019985243e+02
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12 6.2493704719337885e+01 7.0253447917427593e+01 1.9569964347346627e+02
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13 2.9234925409867770e+01 6.7200938735330823e+01 1.4104379799580224e+02
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14 7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01
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15 -1.0059762933494233e+02 3.4057372960589944e+01 -1.0291545492293889e+02
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16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01
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17 1.7540250832933316e+02 1.4403773566652495e+02 2.8253270804136417e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 559.514314402615
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run_stress: ! |-
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-7.2322773064605812e+01 1.0008318054682091e+02 -2.7760407482215093e+01 8.2664096303485692e+00 7.5544828226688665e+01 4.2349931315079388e+01
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run_forces: ! |2
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1 -7.5427026379256645e+01 6.3896565938649857e+01 -1.2972408362281925e+02
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2 2.7848804645518747e+01 -1.3384291550167376e+01 1.5520549537371039e+01
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3 1.4291512583129179e+02 -1.0005541838121475e+02 1.7368534876290710e+02
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4 -2.4993112928304718e+01 -1.5718774185299033e+01 3.1537044007738828e+01
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5 -5.4491620760121982e+01 2.1454671018185664e+01 -9.7758302505134953e+00
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6 2.5783017937292061e+02 2.8944529364713867e+02 -1.7114092912154493e+02
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7 -2.0392219213490730e+01 -2.0925518100765142e+01 5.2456524787664485e+00
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8 -4.0591958020866076e+02 -3.6413946902017597e+02 2.1061195173427461e+02
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9 4.8059404395982178e+01 3.6578486987067571e+01 -1.8191665466109903e+01
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10 -5.3862738059223645e+01 -7.0582655352047610e+01 -9.7735616318984071e+01
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11 1.7421180978722248e+01 1.2677031646596370e+02 -3.6028273593100664e+01
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12 1.3410368271504629e+01 -6.6673575351920080e+00 1.3255076941331851e+01
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13 1.4494245045917310e+01 6.6881957263407287e+01 1.4910606355545576e+02
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14 3.7761031099166118e+01 -4.5538628614345569e+01 -1.1365873793326973e+01
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15 -4.2205100081678445e+01 9.8022567063861477e+00 -6.2057049935635938e+01
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16 -8.7003445287066867e+01 -1.4871541643684955e+02 -7.0399533780669756e+01
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17 2.0455450327678008e+02 1.7089798114925810e+02 7.4571688648593746e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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86
unittest/force-styles/tests/dihedral-charmmfsw.yaml
Normal file
86
unittest/force-styles/tests/dihedral-charmmfsw.yaml
Normal file
@ -0,0 +1,86 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 14 23:28:04 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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dihedral charmmfsw
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: charmmfsw
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dihedral_coeff: ! |
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1 75.0 2 160 0.5
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2 45.0 4 120 1.0
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3 56.0 0 110 0.0
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4 23.0 1 180 0.5
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5 19.0 3 90 1.0
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extract: ! ""
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natoms: 29
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init_energy: 789.17395858648
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init_stress: ! |-
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-6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02
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init_forces: ! |2
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1 -2.1511698742845866e+01 4.0249060564855860e+01 -9.0013321196300495e+01
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2 -8.1931697051663761e+00 4.2308632119002461e+00 -4.0030670619001576e+00
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3 9.1213724359021342e+01 -1.3766351447039605e+02 8.1969246558440773e+01
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4 -4.8202572898596316e+01 -8.0465316960733553e+00 6.4757081520864901e+01
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5 -6.2252471689207432e+01 2.2804485244022331e+01 -5.3285277341381354e+00
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6 9.1271091191895337e+01 1.3743691097166200e+02 -3.9344000137592637e+01
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7 -4.7435622518386936e+01 -5.1206081255886986e+01 8.4101355581705430e+00
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8 2.2568717344776448e+02 1.6221073825524249e+02 5.7667169753528370e+01
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9 -2.0794865226210746e+00 5.0314964909952629e+00 -7.5468528100469179e-01
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10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01
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11 3.9909170606249432e+01 2.0810704935563001e+02 -1.3665198019985243e+02
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12 6.2493704719337885e+01 7.0253447917427593e+01 1.9569964347346627e+02
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13 2.9234925409867770e+01 6.7200938735330823e+01 1.4104379799580224e+02
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14 7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01
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15 -1.0059762933494233e+02 3.4057372960589944e+01 -1.0291545492293889e+02
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16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01
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17 1.7540250832933316e+02 1.4403773566652495e+02 2.8253270804136417e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 559.514314402615
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run_stress: ! |-
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-7.2322773064605812e+01 1.0008318054682091e+02 -2.7760407482215093e+01 8.2664096303485692e+00 7.5544828226688665e+01 4.2349931315079388e+01
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run_forces: ! |2
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1 -7.5427026379256645e+01 6.3896565938649857e+01 -1.2972408362281925e+02
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2 2.7848804645518747e+01 -1.3384291550167376e+01 1.5520549537371039e+01
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3 1.4291512583129179e+02 -1.0005541838121475e+02 1.7368534876290710e+02
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4 -2.4993112928304718e+01 -1.5718774185299033e+01 3.1537044007738828e+01
|
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5 -5.4491620760121982e+01 2.1454671018185664e+01 -9.7758302505134953e+00
|
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6 2.5783017937292061e+02 2.8944529364713867e+02 -1.7114092912154493e+02
|
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7 -2.0392219213490730e+01 -2.0925518100765142e+01 5.2456524787664485e+00
|
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8 -4.0591958020866076e+02 -3.6413946902017597e+02 2.1061195173427461e+02
|
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9 4.8059404395982178e+01 3.6578486987067571e+01 -1.8191665466109903e+01
|
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10 -5.3862738059223645e+01 -7.0582655352047610e+01 -9.7735616318984071e+01
|
||||
11 1.7421180978722248e+01 1.2677031646596370e+02 -3.6028273593100664e+01
|
||||
12 1.3410368271504629e+01 -6.6673575351920080e+00 1.3255076941331851e+01
|
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13 1.4494245045917310e+01 6.6881957263407287e+01 1.4910606355545576e+02
|
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14 3.7761031099166118e+01 -4.5538628614345569e+01 -1.1365873793326973e+01
|
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15 -4.2205100081678445e+01 9.8022567063861477e+00 -6.2057049935635938e+01
|
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16 -8.7003445287066867e+01 -1.4871541643684955e+02 -7.0399533780669756e+01
|
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17 2.0455450327678008e+02 1.7089798114925810e+02 7.4571688648593746e+00
|
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
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...
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87
unittest/force-styles/tests/dihedral-class2.yaml
Normal file
87
unittest/force-styles/tests/dihedral-class2.yaml
Normal file
@ -0,0 +1,87 @@
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---
|
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 14 23:42:06 202
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epsilon: 8e-13
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prerequisites: ! |
|
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atom full
|
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dihedral class2
|
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pre_commands: ! ""
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post_commands: ! ""
|
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input_file: in.fourmol
|
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dihedral_style: class2
|
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dihedral_coeff: ! |
|
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* 75.0 169 45.0 10 24.0 40.0
|
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* mbt 75 42 31 5.2
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* ebt 75 42 31 75 42 31 1.4 1.4
|
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* at 75 42 31 75 42 31 120 50
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* aat 75 120 160
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||||
* bb13 75 1.4 1.4
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 3355.00747173759
|
||||
init_stress: ! |2-
|
||||
2.1875123407705829e+01 -7.3463171958190355e+02 7.0422332087828568e+02 -2.0890942199873376e+02 -3.6451752675970374e+02 1.3400265327626116e+02
|
||||
init_forces: ! |2
|
||||
1 -1.0952511200405197e+03 6.4823297173207948e+02 -4.4760954488358345e+02
|
||||
2 9.0092068008499143e+02 -3.6118332267415019e+02 3.5713667026397326e+02
|
||||
3 -7.7532838532500693e+02 -1.2468325260439515e+03 3.8359187812682268e+02
|
||||
4 1.2904186368708326e+02 2.2136621866894410e+02 -1.4642984375119329e+02
|
||||
5 5.9556699584425348e+02 1.5024609743159465e+02 2.2329142626092337e+02
|
||||
6 7.3251103695180018e+02 1.1448501937143064e+03 -3.0258310893753827e+02
|
||||
7 -5.6987565445561154e+02 -6.9068345660300270e+02 1.5974567786362655e+02
|
||||
8 2.3172356712469095e+03 1.7621991394557467e+03 -1.0823598208966926e+02
|
||||
9 -1.0665980086873587e+03 -9.7028318259088303e+02 4.0830286870801143e+02
|
||||
10 -1.1831159209684263e+03 -1.2136533632807443e+03 1.0278790875590398e+03
|
||||
11 -6.8651636455995185e+02 9.1292605610303031e+02 -5.0138124218536370e+02
|
||||
12 9.4590221018670803e+01 -1.4167468342595620e+02 -3.9159227689650675e+02
|
||||
13 1.7016834910937868e+02 3.5891736246788633e+02 8.2250630442549743e+02
|
||||
14 5.6198417641541641e+02 -7.5542769524397636e+02 -2.9572420497952066e+02
|
||||
15 -7.0833278096116078e+02 2.2547367398085967e+02 -6.9838585028829277e+02
|
||||
16 9.0926990053407053e+02 1.5375356733249259e+02 -3.5329802202150256e+02
|
||||
17 -3.2627065989453854e+02 -1.9822705102427648e+02 -1.3721383717472295e+02
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 2143.42148507173
|
||||
run_stress: ! |-
|
||||
-1.1009319908905750e+03 -1.2893044194230149e+03 4.0644022942264792e+02 7.8888575817412885e+01 -6.1455012616426302e+01 -1.5228591473881920e+02
|
||||
run_forces: ! |2
|
||||
1 1.7880688568836453e+02 -6.8086894534537720e+01 5.5715001510177967e+02
|
||||
2 -1.2987483109411431e+02 6.3379419867264630e+01 -5.4509857358351042e+02
|
||||
3 9.2338974999056654e+02 1.8030468025679893e+03 -4.4580445271904898e+02
|
||||
4 -3.0370937597109213e+02 -6.7581595303902805e+02 -6.8165040248470596e+00
|
||||
5 -4.7066889603019359e+02 -6.5085027760665287e+02 1.6126575424080080e+01
|
||||
6 -1.1027711728228678e+03 -1.6665239339302309e+03 1.0652360648899707e+03
|
||||
7 4.0789642711191095e+02 5.5227156856953388e+02 -3.8379058139109105e+02
|
||||
8 2.2825495052663967e+01 3.5501064967650166e+01 -7.8725445421842448e+02
|
||||
9 6.9713238731996728e+02 4.1040122696380996e+02 1.4314540425248529e+02
|
||||
10 -2.5025140347134081e+02 3.0092586853706803e+02 2.8043262406394149e+02
|
||||
11 6.9866184772751421e+02 -3.3005575404096862e+02 -3.1045179719549373e+02
|
||||
12 2.0562559550697739e+02 3.2489513231153444e+02 3.5079316165801959e+02
|
||||
13 8.0761644050014468e+01 -6.4317366704035237e+02 -4.0613479257360819e+02
|
||||
14 -5.3129114965640838e+02 4.8468961443008004e+02 -6.4543682123369138e+01
|
||||
15 1.3136167094369137e+02 -3.5759494444924123e+01 1.9810265842087711e+02
|
||||
16 -5.1135176330517527e+02 9.1258644403399757e+01 4.5841393867376433e+02
|
||||
17 -4.6543111040479431e+01 3.8966320183645706e+00 -1.1950560465552566e+02
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
Normal file
86
unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:17:32 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral cosine/shift/exp
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: cosine/shift/exp
|
||||
dihedral_coeff: ! |
|
||||
1 75 160 5.1
|
||||
2 45 120 2.4
|
||||
3 56 110 7.5
|
||||
4 23 180 5.5
|
||||
5 19 90 2.1
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: -252.253036379603
|
||||
init_stress: ! |2-
|
||||
1.2648173379127909e+01 9.8987186508472149e+00 -2.2546892029975133e+01 -4.8774048841283175e+00 2.3394385854749732e+01 8.0008046681362526e+00
|
||||
init_forces: ! |2
|
||||
1 -2.1552264641323667e+01 9.3802303976266188e+00 -5.7580855394682011e+00
|
||||
2 1.7542053448836402e+01 -9.0585245111022257e+00 8.5707996887760256e+00
|
||||
3 -4.5368370292539879e+01 6.2901866813565643e+00 -1.8171838280442628e+01
|
||||
4 -3.9437738551082751e+00 -4.2378540140894083e+00 3.8839120634338515e+00
|
||||
5 3.0958932417316447e+01 -1.7216940826097481e+01 8.8151959108927258e-01
|
||||
6 1.2935503074785331e+01 4.8389291078610484e+00 1.2199210336313424e+01
|
||||
7 1.0262636687925307e+01 1.0876998682721958e+01 -1.7791589083223791e+00
|
||||
8 1.8474452366832253e+01 1.9606544103980983e+01 6.2220353299406179e+00
|
||||
9 1.7020916758045722e+01 1.2650017097294752e+01 -6.9250534440155018e+00
|
||||
10 -6.9954140460001156e+01 -4.0784510598700415e+01 -7.4483410064839353e+00
|
||||
11 9.9800939432401670e+00 -4.1410083603937586e-01 -2.2031105090375505e+00
|
||||
12 6.9055058996213878e+00 2.5245282650526453e+00 1.4073615205210858e+01
|
||||
13 -7.1665608596457320e-02 -1.6473434103906204e-01 -3.4575048440907352e-01
|
||||
14 2.4318532883817405e+00 -3.3839834090561496e+00 -1.2032631916318084e+00
|
||||
15 -8.5093986224928719e-01 2.8808607565855016e-01 -8.7054599213134165e-01
|
||||
16 9.8383158994739315e+00 4.3782146730454219e+00 -1.9942921984521147e+00
|
||||
17 5.3908909353600132e+00 4.4269134515255715e+00 8.6834733963048638e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: -257.614342252396
|
||||
run_stress: ! |2-
|
||||
1.7490257498753159e+01 1.0170700161268988e+01 -2.7660957660022142e+01 -6.0563321066723130e+00 2.5936375239987761e+01 8.4753852207235401e+00
|
||||
run_forces: ! |2
|
||||
1 -2.8340869683782625e+01 1.3555510896435955e+01 -9.7310424136820224e+00
|
||||
2 2.2532829799899027e+01 -1.2287044960065845e+01 1.1808307764324978e+01
|
||||
3 -5.0271601844432602e+01 4.9753287594437925e+00 -1.6437177859547127e+01
|
||||
4 -4.0479806769809548e+00 -4.2816812351332816e+00 4.0128362735655116e+00
|
||||
5 3.6226699867711012e+01 -1.8830703912727873e+01 -3.4059653175581617e-01
|
||||
6 1.4759859050018006e+01 8.3318612371300382e+00 1.3229899146289618e+01
|
||||
7 1.0165208712198130e+01 1.0448411062655477e+01 -1.7555087342732367e+00
|
||||
8 2.0116183215245037e+01 1.9308177333698612e+01 4.1709300625485257e+00
|
||||
9 1.7663163394553074e+01 1.3287909630206507e+01 -7.4777645988144261e+00
|
||||
10 -7.3427264521352626e+01 -4.2917328236539291e+01 -4.6471231079398461e+00
|
||||
11 1.0659519760667312e+01 5.4412727991472387e-01 -2.6341114567529642e+00
|
||||
12 6.7441724239154066e+00 2.3643550533805571e+00 1.3910692957016416e+01
|
||||
13 -5.9464036752181260e-02 -1.4147587935970574e-01 -2.9837759201150327e-01
|
||||
14 2.5771834778258933e+00 -3.5753006914092307e+00 -1.2087042456171362e+00
|
||||
15 -9.0746770463589121e-01 3.1107711330238297e-01 -9.5516047021614181e-01
|
||||
16 9.9975758870398241e+00 4.1825011056504460e+00 -2.5015655069894827e+00
|
||||
17 5.6122528788641510e+00 4.7242754434167367e+00 8.5446631385464789e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-fourier.yaml
Normal file
86
unittest/force-styles/tests/dihedral-fourier.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:57:15 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral fourier
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: fourier
|
||||
dihedral_coeff: ! |
|
||||
1 1 75 1 120
|
||||
2 2 75 1 120 42 2 140
|
||||
3 3 75 1 120 42 2 140 35 1 160
|
||||
4 4 75 1 120 42 2 140 35 2 160 21 2 110
|
||||
5 5 75 1 120 42 2 140 35 2 160 21 2 110 10 2 20
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 4237.11651056645
|
||||
init_stress: ! |-
|
||||
-1.3707440529302698e+02 -1.1775005714687839e+02 2.5482446243990526e+02 -6.0912155352783664e+01 -5.1858430299844976e+01 6.0101035915715130e+01
|
||||
init_forces: ! |2
|
||||
1 1.2746097289536102e+01 1.7790368163729784e+01 -6.0266215656413486e+01
|
||||
2 -1.1610373332641444e+01 5.9954697848532916e+00 -5.6726645165123166e+00
|
||||
3 -3.0005227165688689e+02 -4.9050080271628315e+02 3.9338967778175328e+02
|
||||
4 2.2841720862146582e+02 2.7139158135197209e+02 -2.1470031526034018e+02
|
||||
5 8.8728374601790847e+00 5.0910313257182978e+01 1.7059542215878558e+01
|
||||
6 -1.7146773646607809e+01 5.7418005757422094e+01 -1.2055217754071805e+02
|
||||
7 -1.3811348109784319e+01 -1.6092405824046025e+01 2.6858660625110602e+00
|
||||
8 2.7655221748363897e+02 2.5865412863270615e+02 5.0126271505349941e+01
|
||||
9 -7.2800478794159957e+01 -8.5596953503127239e+01 3.7283780582768614e+01
|
||||
10 -2.4238052366585612e+02 -2.5593760501061602e+01 -9.7931335578075135e+01
|
||||
11 1.0347877593619341e+01 -4.9780495945302690e+01 2.7793211018332769e+01
|
||||
12 -6.7005988611829750e+00 1.4693253477499184e+01 1.1054970688694432e+01
|
||||
13 5.9402228888983117e+00 1.3654509078936300e+01 2.8658585080877884e+01
|
||||
14 5.1102705146276129e+01 -7.1110665762227072e+01 -2.5285244134215660e+01
|
||||
15 -2.2979041686027728e+01 7.7795649674038003e+00 -2.3508491645829253e+01
|
||||
16 2.7292929150263575e+01 -1.3982140480955508e+01 -3.0800243561758837e+01
|
||||
17 6.6209314119270019e+01 5.4370030261297515e+01 1.0664782957696374e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 4002.2184821554
|
||||
run_stress: ! |-
|
||||
-6.7592586390472405e+01 -1.5137220231818123e+01 8.2729806622290468e+01 2.6420780385163049e+01 -1.5709841818138111e+02 8.5084793209307065e+01
|
||||
run_forces: ! |2
|
||||
1 -3.2785665288695292e+01 2.3397099312716072e+01 -4.4935264086030173e+01
|
||||
2 9.3683772847161109e+00 -4.6543380101821370e+00 4.7484721476695455e+00
|
||||
3 -1.1214096935652172e+01 -1.4443632632238626e+02 1.8492077218448509e+02
|
||||
4 1.3708478952813596e+02 8.3204631181657874e+01 -4.1388532620181024e+01
|
||||
5 -7.4075538171393646e+01 -6.1185138077587702e+00 -1.0895372756765887e+01
|
||||
6 -7.8565628138372574e+01 -2.7189314446040036e+01 -1.0071986766303358e+02
|
||||
7 4.0243669767611053e+01 4.5977790661431683e+01 -8.8038214391879119e+00
|
||||
8 1.3122699639012566e+01 -2.7920491407079538e+01 1.1742377385795479e+02
|
||||
9 -4.7511063517498044e+00 2.3499853841132740e+01 -2.2569361577285818e+00
|
||||
10 -1.1953739595322851e+02 1.0133085093026175e+02 -1.0536009434183680e+02
|
||||
11 2.0128068364804172e+01 -4.1592845753823546e+01 2.5108634818751678e+01
|
||||
12 3.8319064486110669e+01 4.4188518546318702e+00 7.1282463760246301e+01
|
||||
13 -4.5612769507910400e-01 -1.2104612277494624e+00 -2.5959219750950240e+00
|
||||
14 3.7588724727147294e+01 -5.0701668008588342e+01 -1.3135603348814499e+01
|
||||
15 -3.5332965606158822e+01 1.2060544722064744e+01 -4.1376990962339896e+01
|
||||
16 -3.1874918653419257e+01 -6.8634675620464819e+01 -4.3621948015877813e+01
|
||||
17 9.2738048996211262e+01 7.8569012100176138e+01 1.1606236597783852e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-harmonic.yaml
Normal file
86
unittest/force-styles/tests/dihedral-harmonic.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:28:04 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral harmonic
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: harmonic
|
||||
dihedral_coeff: ! |
|
||||
1 75.0 +1 2
|
||||
2 45.0 -1 4
|
||||
3 56.0 -1 2
|
||||
4 23.0 +1 1
|
||||
5 19.0 -1 3
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 789.17395858648
|
||||
init_stress: ! |-
|
||||
-6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02
|
||||
init_forces: ! |2
|
||||
1 -2.1511698742845866e+01 4.0249060564855860e+01 -9.0013321196300495e+01
|
||||
2 -8.1931697051663761e+00 4.2308632119002461e+00 -4.0030670619001576e+00
|
||||
3 9.1213724359021342e+01 -1.3766351447039605e+02 8.1969246558440773e+01
|
||||
4 -4.8202572898596316e+01 -8.0465316960733553e+00 6.4757081520864901e+01
|
||||
5 -6.2252471689207432e+01 2.2804485244022331e+01 -5.3285277341381354e+00
|
||||
6 9.1271091191895337e+01 1.3743691097166200e+02 -3.9344000137592637e+01
|
||||
7 -4.7435622518386936e+01 -5.1206081255886986e+01 8.4101355581705430e+00
|
||||
8 2.2568717344776448e+02 1.6221073825524249e+02 5.7667169753528370e+01
|
||||
9 -2.0794865226210746e+00 5.0314964909952629e+00 -7.5468528100469179e-01
|
||||
10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01
|
||||
11 3.9909170606249432e+01 2.0810704935563001e+02 -1.3665198019985243e+02
|
||||
12 6.2493704719337885e+01 7.0253447917427593e+01 1.9569964347346627e+02
|
||||
13 2.9234925409867770e+01 6.7200938735330823e+01 1.4104379799580224e+02
|
||||
14 7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01
|
||||
15 -1.0059762933494233e+02 3.4057372960589944e+01 -1.0291545492293889e+02
|
||||
16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01
|
||||
17 1.7540250832933316e+02 1.4403773566652495e+02 2.8253270804136417e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 559.514314402615
|
||||
run_stress: ! |-
|
||||
-7.2322773064605812e+01 1.0008318054682091e+02 -2.7760407482215093e+01 8.2664096303485692e+00 7.5544828226688665e+01 4.2349931315079388e+01
|
||||
run_forces: ! |2
|
||||
1 -7.5427026379256645e+01 6.3896565938649857e+01 -1.2972408362281925e+02
|
||||
2 2.7848804645518747e+01 -1.3384291550167376e+01 1.5520549537371039e+01
|
||||
3 1.4291512583129179e+02 -1.0005541838121475e+02 1.7368534876290710e+02
|
||||
4 -2.4993112928304718e+01 -1.5718774185299033e+01 3.1537044007738828e+01
|
||||
5 -5.4491620760121982e+01 2.1454671018185664e+01 -9.7758302505134953e+00
|
||||
6 2.5783017937292061e+02 2.8944529364713867e+02 -1.7114092912154493e+02
|
||||
7 -2.0392219213490730e+01 -2.0925518100765142e+01 5.2456524787664485e+00
|
||||
8 -4.0591958020866076e+02 -3.6413946902017597e+02 2.1061195173427461e+02
|
||||
9 4.8059404395982178e+01 3.6578486987067571e+01 -1.8191665466109903e+01
|
||||
10 -5.3862738059223645e+01 -7.0582655352047610e+01 -9.7735616318984071e+01
|
||||
11 1.7421180978722248e+01 1.2677031646596370e+02 -3.6028273593100664e+01
|
||||
12 1.3410368271504629e+01 -6.6673575351920080e+00 1.3255076941331851e+01
|
||||
13 1.4494245045917310e+01 6.6881957263407287e+01 1.4910606355545576e+02
|
||||
14 3.7761031099166118e+01 -4.5538628614345569e+01 -1.1365873793326973e+01
|
||||
15 -4.2205100081678445e+01 9.8022567063861477e+00 -6.2057049935635938e+01
|
||||
16 -8.7003445287066867e+01 -1.4871541643684955e+02 -7.0399533780669756e+01
|
||||
17 2.0455450327678008e+02 1.7089798114925810e+02 7.4571688648593746e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-helix.yaml
Normal file
86
unittest/force-styles/tests/dihedral-helix.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:07:43 202
|
||||
epsilon: 4e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral helix
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: helix
|
||||
dihedral_coeff: ! |
|
||||
1 75 60 42
|
||||
2 45 20 75
|
||||
3 56 10 32
|
||||
4 23 80 61
|
||||
5 19 90 13
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 4634.43654570767
|
||||
init_stress: ! |-
|
||||
-8.0823732518006864e+01 9.9479187244686401e+01 -1.8655454726676005e+01 3.1101576556766449e+01 7.4461883645297704e+01 4.1747530138691431e+01
|
||||
init_forces: ! |2
|
||||
1 1.5382329638267035e+02 -8.7367671314025813e+01 9.6804569946208161e+01
|
||||
2 -1.1019792518885538e+02 5.6905003129041866e+01 -5.3841150676408077e+01
|
||||
3 2.3246539083975563e+02 4.0296299562627820e+02 -1.1393686865859708e+02
|
||||
4 3.1568060813146701e+01 7.2317480245220249e+00 -4.1634456256848210e+01
|
||||
5 6.2738188559800125e+00 -1.7156050770489149e+00 7.1235927088545736e-01
|
||||
6 -1.0269680933720128e+03 -1.1690454281502080e+03 2.1661954258810474e+02
|
||||
7 4.5805034065516077e+02 4.9842112368971334e+02 -8.2004595690709891e+01
|
||||
8 -5.7825681205863611e+02 -3.5494272038879512e+02 -3.0370616059225443e+02
|
||||
9 4.4268140801703601e+02 4.4489087402560148e+02 -2.0831276526993508e+02
|
||||
10 -8.7951164139994049e+01 1.0636363540938814e+02 -5.4515993120398733e+01
|
||||
11 7.1220902371740760e+02 -3.3016873225873155e+02 2.5993521030531923e+01
|
||||
12 -1.7787675730154415e+01 1.3423193485792953e+02 1.6661355844612942e+02
|
||||
13 -1.3886141645948561e+02 -3.1919416278193785e+02 -6.6993643041455698e+02
|
||||
14 -3.7790416886453340e+02 5.2586290618778116e+02 1.8698421427449398e+02
|
||||
15 4.7485173910262199e+02 -1.6076127127963423e+02 4.8579258849115138e+02
|
||||
16 -2.4610027154189737e+02 1.8711434954391683e+02 3.3675371434963506e+02
|
||||
17 7.2104448971790220e+01 5.9211020756208853e+01 1.1614352282568390e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 3184.425423264
|
||||
run_stress: ! |-
|
||||
-3.4297383091101312e+02 2.4536418850269790e+00 3.4052018902598576e+02 2.1297727663541016e+02 1.4662821734035549e+02 -1.3420881428965288e+02
|
||||
run_forces: ! |2
|
||||
1 5.7875149659719469e+01 1.0937989604641680e+02 -3.2480494730589595e+02
|
||||
2 -5.4524463575220636e+01 2.5299684367346767e+01 -1.6841709772560385e+01
|
||||
3 -2.0351845448005238e+02 -3.5690016774674945e+02 7.0481523300480296e+02
|
||||
4 8.2929068498372544e+01 6.0796399296298475e+01 -1.0292759963329706e+02
|
||||
5 5.7391248147974963e+01 9.2786940177217012e+00 1.8648947065326904e+01
|
||||
6 9.6632060990593118e+01 7.8667403948749495e+01 -4.8210119160516030e+02
|
||||
7 7.4845700867598794e+01 1.5560777678066597e+02 4.6688526765361310e+01
|
||||
8 -1.1787351712500791e+02 -7.8920150596948517e+01 2.1787945929156876e+02
|
||||
9 1.3435655987554071e+01 -1.3185184180019448e+01 -5.7247094983782176e-01
|
||||
10 5.7593680089110580e+02 -1.8837455787325018e+02 8.9979257321334956e+01
|
||||
11 -4.6919786468574478e+02 1.2910661077098780e+02 -2.4322136741312107e+02
|
||||
12 -1.0597103290073907e+01 -8.4223775583053694e+01 -1.5461567616536547e+02
|
||||
13 1.4102365998128749e+02 2.1516116290629622e+01 2.5593716813367686e+02
|
||||
14 2.1941013632167952e+01 -4.2089538810928531e+01 -3.4646573102618390e+01
|
||||
15 -1.7087144392180502e+02 1.2905127342244901e+02 -5.5880200245409512e+01
|
||||
16 -2.8344357639007137e+02 -9.6637242750215592e+01 5.8989667967176203e+01
|
||||
17 1.8801606481160192e+02 1.4162676259989951e+02 2.2673476644018251e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-multi_harmonic.yaml
Normal file
86
unittest/force-styles/tests/dihedral-multi_harmonic.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:09:14 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral multi/harmonic
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: multi/harmonic
|
||||
dihedral_coeff: ! |
|
||||
1 75 60 42 23 91
|
||||
2 45 20 75 52 24
|
||||
3 56 10 32 84 52
|
||||
4 23 80 61 83 74
|
||||
5 19 90 13 15 58
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 2854.98573165667
|
||||
init_stress: ! |2-
|
||||
1.5681915450818258e+02 1.8843677355938829e+02 -3.4525592806757135e+02 1.8730498639126836e+02 3.9598161309144100e+00 -4.8403883145099769e+01
|
||||
init_forces: ! |2
|
||||
1 1.3738709657144352e+02 -8.1922817594424572e+01 9.7075104799546850e+01
|
||||
2 -1.0659916463476705e+02 5.5046642545209522e+01 -5.2082847070338147e+01
|
||||
3 1.5886334395918402e+02 2.5338186929832096e+02 -1.6850515833682286e+02
|
||||
4 -9.5225444536502579e+01 -1.1265598934657196e+02 8.9698661383677717e+01
|
||||
5 -1.2852852144878329e+02 -9.0809475595387653e+01 -5.2501247333692461e+01
|
||||
6 4.9246759553241205e+01 -1.8277982378705346e+01 7.0990893782854002e+01
|
||||
7 7.4663926284829870e+01 8.0704027294328569e+01 -1.3258721042376479e+01
|
||||
8 -5.7664771790647706e+02 -5.3918019517298592e+02 1.5396929378643614e+02
|
||||
9 2.9901970531305994e+02 2.8758255690187787e+02 -1.3756295870594514e+02
|
||||
10 4.5524976502054687e+02 4.2063419413217622e+02 -1.3246733864751559e+02
|
||||
11 -8.1758898081829770e+01 -1.4048792663689201e+02 1.0573752188920433e+02
|
||||
12 1.3599907767871962e+01 -1.1383028650554325e+01 4.1418406115814665e+00
|
||||
13 -2.8222212138596170e+00 -6.4873062691689682e+00 -1.3615796627027152e+01
|
||||
14 -3.5095181390137633e+01 4.8835804416914783e+01 1.7364838648837505e+01
|
||||
15 3.4824444714752772e+01 -1.1789831526216862e+01 3.5626819378860084e+01
|
||||
16 -2.0052943268182560e+02 -1.3676403262886782e+02 -5.3118534908764730e+00
|
||||
17 4.3516327092523319e+00 3.5734912109474788e+00 7.0094697359617353e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 2068.4431627291
|
||||
run_stress: ! |2-
|
||||
2.5866473671717580e+02 1.5860109029663866e+02 -4.1726582701381454e+02 3.4534083679163041e+02 2.0779081434023382e+02 -1.6085239554581804e+02
|
||||
run_forces: ! |2
|
||||
1 8.6927279683496366e+01 -4.9503012048253403e+01 3.9111842945975724e+01
|
||||
2 -7.3019513853783394e+01 3.5768096750730869e+01 -2.0083554788771281e+01
|
||||
3 9.3370109174259639e+01 1.8378542745452413e+02 -1.7686509590885186e+02
|
||||
4 -5.9886129484296958e+01 -9.2175950192515941e+01 1.0345209361196453e+02
|
||||
5 -7.8461995716981789e+01 -4.9973649306097840e+01 -4.7687819399652909e+01
|
||||
6 3.0688609215986401e+02 1.0281274882345858e+02 9.1804508514677963e+01
|
||||
7 -1.3386575757899755e+02 -3.4719891586286025e+01 8.4110613164688637e+00
|
||||
8 -4.8976293559074668e+02 -4.0613838203763555e+02 -1.2671094634099225e+02
|
||||
9 1.1540215024036294e+02 4.1891523357674174e+00 -1.0516611250499953e+02
|
||||
10 3.3648759563317589e+02 4.3465234135259436e+02 1.9556997727036659e+02
|
||||
11 3.3645463184122804e-01 -4.8548110389370294e+01 5.0627279150346070e+01
|
||||
12 6.1383386286719741e+00 -1.2972850611116275e+01 -7.9512385890440811e+00
|
||||
13 1.7386467837420696e+00 4.0446005594469128e+00 7.4065112120083825e+00
|
||||
14 -2.7431571585817760e+01 4.2489377132454251e+01 1.6157455120018103e+01
|
||||
15 3.9806278110486495e+01 -1.3874311757016962e+01 3.6342544663738614e+01
|
||||
16 -3.3788021205378311e+02 -2.0161041043489172e+02 -9.5694588138585118e+01
|
||||
17 2.1321517081850652e+02 1.0177482395420746e+02 3.1276081865332237e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-nharmonic.yaml
Normal file
86
unittest/force-styles/tests/dihedral-nharmonic.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:14:36 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral nharmonic
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: nharmonic
|
||||
dihedral_coeff: ! |
|
||||
1 1 75
|
||||
2 2 75 42
|
||||
3 3 75 42 35
|
||||
4 4 75 42 35 21
|
||||
5 5 75 42 35 21 10
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 2987.77299081399
|
||||
init_stress: ! |2-
|
||||
9.7597564011001154e+01 5.1552482481468100e+00 -1.0275281225914760e+02 1.8493829126960399e+01 -2.0812476993720594e+01 -1.8522149185389509e+01
|
||||
init_forces: ! |2
|
||||
1 -2.2513291756353219e+01 4.7119202966322113e+00 7.8626223248943488e+00
|
||||
2 1.6503301622376316e+01 -8.5221244306678052e+00 8.0632802095482496e+00
|
||||
3 1.6036976766592576e+02 1.6287909459293988e+02 -7.5360356553197050e+01
|
||||
4 -5.5774232874990290e+01 -5.3058913648795475e+01 5.7643742847181294e+01
|
||||
5 -5.5693897474981654e+01 -4.6866567575987339e+01 -2.5012126373852766e+01
|
||||
6 -1.4807705653098827e+02 -1.7439629259562869e+02 4.3508953332564516e+01
|
||||
7 5.7230190824331977e+01 6.2118378860762746e+01 -1.0214660840095114e+01
|
||||
8 -4.9646451985301219e+01 -1.6916018705669373e+01 -4.3263724045252935e+01
|
||||
9 5.6208167529396206e+01 5.1711293643508995e+01 -2.5287150384768847e+01
|
||||
10 3.0991849000677316e+01 7.1919803329260148e+01 6.0749104476882920e+01
|
||||
11 4.5844405619977813e+01 -3.2881788637711445e+01 8.7606207362048369e+00
|
||||
12 1.1196936677514067e+01 -5.1163625458728184e+01 -5.6831813719102982e+01
|
||||
13 -5.9988298526181154e+00 -1.3789226131337799e+01 -2.8941334177588317e+01
|
||||
14 -4.7822307931026252e+01 6.6545912697330365e+01 2.3662127623898343e+01
|
||||
15 4.0718083591203595e+01 -1.3785125636399199e+01 4.1656250988047944e+01
|
||||
16 -2.7739760389786966e+01 -3.7464205631044081e+00 1.3938205295403176e+01
|
||||
17 -5.7968737353570745e+00 -4.7603000364046579e+00 -9.3374174076756766e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 2932.67140481462
|
||||
run_stress: ! |2-
|
||||
1.3113158039883243e+02 3.0017332320922129e+01 -1.6114891271975495e+02 5.0642269363850268e+01 -5.0284606578026860e+01 -2.6421224784162000e+01
|
||||
run_forces: ! |2
|
||||
1 -2.1843468181940111e+01 4.9898407958356472e-01 1.5737480077228087e+01
|
||||
2 1.5063370369302987e+01 -7.9470023729700037e+00 7.9690488601573755e+00
|
||||
3 2.0340110889554961e+02 1.9673567508539708e+02 -1.1659472113672666e+02
|
||||
4 -6.0019340575841028e+01 -6.9057567870684238e+01 8.6444021216688654e+01
|
||||
5 -6.4568091713981971e+01 -3.9869892887327453e+01 -3.4121387196501487e+01
|
||||
6 -2.4749468058354594e+02 -2.5420076241047207e+02 7.1689919871193680e+01
|
||||
7 9.5480063645260273e+01 8.8362876259681187e+01 -4.5904968532268597e+00
|
||||
8 -1.3625709949813269e+01 1.6000252165686483e+01 -7.6035714434969535e+01
|
||||
9 4.8469881681062319e+01 4.8625808433086455e+01 -2.8100988626754841e+01
|
||||
10 4.4663157124616184e+01 9.1163958302377054e+01 8.8088461754622784e+01
|
||||
11 4.5720476116869094e+01 -3.2073943323042784e+01 1.1302571688998796e+01
|
||||
12 3.5421566949831487e+00 -6.1009588508625818e+01 -7.4400954308443673e+01
|
||||
13 -4.7175199178417824e+00 -1.1266660904229752e+01 -2.1369175083658099e+01
|
||||
14 -4.5469411645716534e+01 7.2742323373124265e+01 3.0125888080066769e+01
|
||||
15 4.3384587153325384e+01 -1.6390340078555496e+01 4.0280949600255724e+01
|
||||
16 -4.3817196366502785e+01 -2.3736466649868753e+01 3.2806463177968475e+00
|
||||
17 1.8306172542145163e+00 1.4223473068402193e+00 2.9445017327241452e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-opls.yaml
Normal file
86
unittest/force-styles/tests/dihedral-opls.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:06:49 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral opls
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: opls
|
||||
dihedral_coeff: ! |
|
||||
1 75 60 42 23
|
||||
2 45 20 75 52
|
||||
3 56 10 32 84
|
||||
4 23 80 61 83
|
||||
5 19 90 13 15
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 2260.68345252858
|
||||
init_stress: ! |-
|
||||
-3.2511829957222636e+02 -2.5747791683619937e+01 3.5086609125584721e+02 -1.7284868467618770e+02 2.1513133474621105e+02 1.2517993158427072e+02
|
||||
init_forces: ! |2
|
||||
1 3.8418843300789013e+02 -2.0215855127626560e+02 1.9798867612265633e+02
|
||||
2 -2.9487545045054014e+02 1.5227045701458118e+02 -1.4407198258290703e+02
|
||||
3 -9.8281517150962941e+01 -1.6227125420394077e+02 -6.7942361484037335e+01
|
||||
4 1.0637245492200620e+02 1.3269987633301727e+02 -9.7489660444067866e+01
|
||||
5 -3.7665970146318074e+01 1.7971807362873878e+02 4.6710944552079496e+01
|
||||
6 1.1702706522755852e+02 8.6982608420528692e+01 3.1913126533391416e+01
|
||||
7 -7.7554238578063632e+01 -8.2420107806847696e+01 1.3489747654226932e+01
|
||||
8 9.1569783748215841e+00 -4.0548521525557547e+01 -1.0326672032405639e+01
|
||||
9 -1.7725494652391851e+02 -1.4026459257463608e+02 7.4192724911953448e+01
|
||||
10 -4.1110104786839440e+02 -2.5073752258808310e+02 -1.5153435376208634e+02
|
||||
11 2.5176689706800320e+02 6.4942280703724947e+01 -1.0152404897547778e+02
|
||||
12 5.0683700189254097e+01 5.3499935743815733e+01 1.5370438642303924e+02
|
||||
13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
|
||||
14 -3.2894997260227242e+01 4.5774194315657603e+01 1.6276203659637726e+01
|
||||
15 2.2596508786687949e+01 -7.6500582811265119e+00 2.3117144974751533e+01
|
||||
16 1.2469191655312443e+01 3.9926824651176872e+01 3.0718477775528918e+01
|
||||
17 1.8468840162806748e+02 1.5166316278914834e+02 2.9749012572748249e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 1971.76668402494
|
||||
run_stress: ! |-
|
||||
-5.3318236801518850e+01 9.1643131331339340e+00 4.4153923668384280e+01 -1.2007337292813082e+02 1.4767501353633841e+02 1.7262313190768117e+02
|
||||
run_forces: ! |2
|
||||
1 -1.3862408213643533e+02 4.6887100345038007e+01 2.8799692777005276e+01
|
||||
2 9.9953746973875909e+01 -4.4207888183514719e+01 3.7868980074950933e+00
|
||||
3 -1.7322383555091442e+01 -1.0040661766471668e+01 -1.5832528525148729e+02
|
||||
4 3.3009309743970334e+00 7.9263643957112805e+01 4.1059629961570238e+01
|
||||
5 1.7141767836737523e+02 8.5585849483924420e+01 3.9106603925274626e+01
|
||||
6 -5.7295624588327518e+00 -1.0747476970550838e+02 -2.4332970704818472e+01
|
||||
7 1.4165605067587833e+01 2.9558607951389774e+01 -6.6781769009518808e+00
|
||||
8 -3.6478077083997755e+02 -2.6882613824851575e+02 1.1422429075547413e+02
|
||||
9 -2.3573197874081039e+01 -2.6423713499595138e+01 6.1048444530485533e+00
|
||||
10 -4.4436415253639609e+01 -1.1713877349830888e+01 -1.9240052487687041e+02
|
||||
11 2.1888306211131447e+02 5.9714178231074044e+01 -2.3412819700420187e+00
|
||||
12 1.8483080588244778e+01 4.9111660089966662e+01 1.2220691127049136e+02
|
||||
13 -1.1413782196060211e+01 -1.6131887308667118e+01 -5.0440281047961079e+01
|
||||
14 -3.6218278671889124e+01 5.0557037754791878e+01 1.9310795882835656e+01
|
||||
15 3.0245788241749811e+01 -1.2205148300061115e+01 3.6786485210390509e+01
|
||||
16 -1.5064404445948733e+02 -1.1349077606738874e+02 7.4857112892864421e+00
|
||||
17 2.3629262512094942e+02 2.0983678261625582e+02 1.5646657219259204e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
86
unittest/force-styles/tests/dihedral-quadratic.yaml
Normal file
86
unittest/force-styles/tests/dihedral-quadratic.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Fri Aug 14 23:59:34 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral quadratic
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: quadratic
|
||||
dihedral_coeff: ! |
|
||||
1 75 80
|
||||
2 45 90
|
||||
3 25 100
|
||||
4 35 110
|
||||
5 85 120
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 10790.8218173984
|
||||
init_stress: ! |-
|
||||
-2.4349088601716869e+02 4.5434876556303789e+02 -2.1085787954586942e+02 5.5611153611677287e+02 -2.4442722867271155e+02 -2.6651985747746505e+02
|
||||
init_forces: ! |2
|
||||
1 2.6541275119307272e+02 -1.9252805501961454e+00 -2.3899420292498147e+02
|
||||
2 -2.4731144590894337e+02 1.2770892536477226e+02 -1.2083288138468879e+02
|
||||
3 6.8733870154360943e+01 5.0831670807127847e+02 -8.8610535820335841e+00
|
||||
4 -4.1377795520012290e+02 -8.2232157930741789e+02 2.5826915977017529e+02
|
||||
5 3.0369134495339995e+02 1.6621679527137749e+02 1.0950010087265598e+02
|
||||
6 -3.6990671824807805e+01 -8.7549281797271306e-01 7.0297285256795845e+01
|
||||
7 4.1782234711788084e+02 4.5564715468837448e+02 -7.5002945605692233e+01
|
||||
8 -4.9715381093337425e+02 -4.4155420434227256e+02 -4.2161501810375051e+02
|
||||
9 9.8306790978008237e+01 1.1868270158495687e+02 -5.1100030280980036e+01
|
||||
10 1.4728047149970391e+02 -1.0587101665857095e+02 -5.9781285611890473e+02
|
||||
11 2.5614686356790480e+02 -5.2497896784062323e+02 2.5693132403643131e+02
|
||||
12 -1.4627308510285863e+02 3.3981367061870230e+02 2.6880589491450269e+02
|
||||
13 -1.3962323208440583e+02 -3.2094531228617387e+02 -6.7361180730041701e+02
|
||||
14 -3.2177811487291115e+02 4.4776212748092632e+02 1.5921345393203961e+02
|
||||
15 5.8870459836417240e+02 -1.9930620833366612e+02 6.0226868124446082e+02
|
||||
16 -3.9229720981264322e+01 5.0323789356372794e+02 5.1150595378307992e+02
|
||||
17 -3.0396100091981555e+02 -2.4960791450722277e+02 -4.8961058508693299e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 12847.4721301899
|
||||
run_stress: ! |2-
|
||||
1.5413731778247720e+02 4.8261095688408386e+02 -6.3674827466652653e+02 3.7041750837419033e+02 9.5478904722324160e+01 -1.0528560543116002e+03
|
||||
run_forces: ! |2
|
||||
1 3.4023952961424328e+02 4.7142675724999776e+01 -5.9117745947428034e+02
|
||||
2 -2.5854886523696780e+02 1.2187710341490092e+02 -9.8015986827049559e+00
|
||||
3 -3.7709465415513768e+02 -5.8758107029898170e+01 3.7364646564074883e+02
|
||||
4 3.8341419076552981e+01 -2.9037192179940513e+02 2.5507534276625751e+02
|
||||
5 2.0591592888680816e+02 1.0806625058920625e+02 1.7250239401914314e+01
|
||||
6 2.0664874928130345e+01 1.0741408959771206e+01 -1.0779477081748253e+02
|
||||
7 2.9169221898592656e+02 2.6513649972703411e+02 -4.6085538463992322e+00
|
||||
8 -5.5906002907349455e+02 -2.2929248471833063e+02 -8.5296153168240846e+02
|
||||
9 2.0620355056543836e+01 1.2274129576347346e+02 -5.8945798252855298e+01
|
||||
10 -3.2584261629774716e+02 1.3971403271152701e+02 -6.4187830919337898e+02
|
||||
11 8.5122526324666956e+02 -5.6393455949592874e+02 8.1248083979786793e+02
|
||||
12 -4.5013211132616220e+02 8.5389627443998370e+02 1.2062433414984616e+03
|
||||
13 -5.4266694405465137e+02 9.2234844451311048e+01 -9.6634129701776237e+02
|
||||
14 -1.6531347520262710e+02 2.0817894801734195e+02 1.7072774518417552e+02
|
||||
15 1.1786632051344673e+03 -9.2956211016488760e+02 2.1545546893990922e+02
|
||||
16 6.1565331937936065e+00 4.6290518940991689e+02 2.7802764384747923e+02
|
||||
17 -2.7486063277634793e+02 -3.6071534000101559e+02 -9.5397768109542753e+01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
82
unittest/force-styles/tests/dihedral-zero.yaml
Normal file
82
unittest/force-styles/tests/dihedral-zero.yaml
Normal file
@ -0,0 +1,82 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 15 00:03:56 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
dihedral zero
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
dihedral_style: zero
|
||||
dihedral_coeff: ! |
|
||||
*
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
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6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_energy: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
Reference in New Issue
Block a user