From a65c672afc6b1a3360d16601912ff0f4d2ef9667 Mon Sep 17 00:00:00 2001 From: abhishandy Date: Fri, 14 Aug 2020 23:10:35 -0400 Subject: [PATCH] add tests for all improper styles except hybrid --- unittest/force-styles/test_config_reader.cpp | 18 +++ unittest/force-styles/test_config_reader.h | 2 + unittest/force-styles/test_improper_style.cpp | 150 ------------------ .../force-styles/tests/improper-class2.yaml | 84 ++++++++++ .../force-styles/tests/improper-cossq.yaml | 83 ++++++++++ .../force-styles/tests/improper-cvff.yaml | 83 ++++++++++ .../force-styles/tests/improper-distance.yaml | 83 ++++++++++ .../force-styles/tests/improper-distharm.yaml | 83 ++++++++++ .../force-styles/tests/improper-fourier.yaml | 83 ++++++++++ .../force-styles/tests/improper-harmonic.yaml | 132 +++++++-------- .../tests/improper-inversion_harmonic.yaml | 83 ++++++++++ .../force-styles/tests/improper-ring.yaml | 83 ++++++++++ .../tests/improper-sqdistharm.yaml | 83 ++++++++++ .../force-styles/tests/improper-umbrella.yaml | 83 ++++++++++ .../force-styles/tests/improper-zero.yaml | 83 ++++++++++ 15 files changed, 1000 insertions(+), 216 deletions(-) create mode 100644 unittest/force-styles/tests/improper-class2.yaml create mode 100644 unittest/force-styles/tests/improper-cossq.yaml create mode 100644 unittest/force-styles/tests/improper-cvff.yaml create mode 100644 unittest/force-styles/tests/improper-distance.yaml create mode 100644 unittest/force-styles/tests/improper-distharm.yaml create mode 100644 unittest/force-styles/tests/improper-fourier.yaml create mode 100644 unittest/force-styles/tests/improper-inversion_harmonic.yaml create mode 100644 unittest/force-styles/tests/improper-ring.yaml create mode 100644 unittest/force-styles/tests/improper-sqdistharm.yaml create mode 100644 unittest/force-styles/tests/improper-umbrella.yaml create mode 100644 unittest/force-styles/tests/improper-zero.yaml diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp index d885102f3e..e4d5386b7e 100644 --- a/unittest/force-styles/test_config_reader.cpp +++ b/unittest/force-styles/test_config_reader.cpp @@ -57,6 +57,8 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co consumers["bond_coeff"] = &TestConfigReader::bond_coeff; consumers["angle_style"] = &TestConfigReader::angle_style; consumers["angle_coeff"] = &TestConfigReader::angle_coeff; + consumers["improper_style"] = &TestConfigReader::improper_style; + consumers["improper_coeff"] = &TestConfigReader::improper_coeff; consumers["init_energy"] = &TestConfigReader::init_energy; consumers["run_energy"] = &TestConfigReader::run_energy; consumers["equilibrium"] = &TestConfigReader::equilibrium; @@ -259,6 +261,22 @@ void TestConfigReader::angle_coeff(const yaml_event_t &event) } } +void TestConfigReader::improper_style(const yaml_event_t &event) +{ + config.improper_style = (char *)event.data.scalar.value; +} + +void TestConfigReader::improper_coeff(const yaml_event_t &event) +{ + config.improper_coeff.clear(); + std::stringstream data((char *)event.data.scalar.value); + std::string line; + + while (std::getline(data, line, '\n')) { + config.improper_coeff.push_back(line); + } +} + void TestConfigReader::equilibrium(const yaml_event_t &event) { std::stringstream data((char *)event.data.scalar.value); diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h index 46cf6ec87f..55cafbcc63 100644 --- a/unittest/force-styles/test_config_reader.h +++ b/unittest/force-styles/test_config_reader.h @@ -44,6 +44,8 @@ public: void bond_coeff(const yaml_event_t &event); void angle_style(const yaml_event_t &event); void angle_coeff(const yaml_event_t &event); + void improper_style(const yaml_event_t &event); + void improper_coeff(const yaml_event_t &event); void equilibrium(const yaml_event_t &event); void init_vdwl(const yaml_event_t &event); void init_coul(const yaml_event_t &event); diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index a82fe5305e..9fc5412546 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -769,153 +769,3 @@ TEST(ImproperStyle, omp) cleanup_lammps(lmp, test_config); if (!verbose) ::testing::internal::GetCapturedStdout(); }; - -// TODO: Improper styles do not have single() routines -/* -TEST(ImproperStyle, single) -{ - const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"}; - - char **argv = (char **)args; - int argc = sizeof(args) / sizeof(char *); - - // create a LAMMPS instance with standard settings to detect the number of atom types - if (!verbose) ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(argc, argv, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - if (!lmp) { - std::cerr << "One or more prerequisite styles are not available " - "in this LAMMPS configuration:\n"; - for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; - } - GTEST_SKIP(); - } - - // gather some information and skip if unsupported - int nimpropertypes = lmp->atom->nimpropertypes; - int molecular = lmp->atom->molecular; - if (molecular != 1) { - std::cerr << "Only simple molecular atom styles are supported\n"; - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); - GTEST_SKIP(); - } - - // utility lambda to improve readability - auto command = [&](const std::string &line) { - lmp->input->one(line.c_str()); - }; - - // now start over - if (!verbose) ::testing::internal::CaptureStdout(); - command("clear"); - command("variable newton_bond delete"); - command("variable newton_bond index on"); - - command("variable input_dir index " + INPUT_FOLDER); - - for (auto &pre_command : test_config.pre_commands) { - command(pre_command); - } - - command("atom_style molecular"); - command("units ${units}"); - command("boundary p p p"); - command("newton ${newton_pair} ${newton_bond}"); - command("special_bonds lj/coul " - "${bond_factor} ${angle_factor} ${dihedral_factor}"); - - command("atom_modify map array"); - command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box"); - - command(fmt::format("create_box 1 box improper/types {} " - "extra/improper/per/atom 2 extra/special/per/atom 2", - nimpropertypes)); - - command("pair_style zero 8.0"); - command("pair_coeff * *"); - - command("improper_style " + test_config.improper_style); - Improper *improper = lmp->force->improper; - - for (auto &improper_coeff : test_config.improper_coeff) { - command("improper_coeff " + improper_coeff); - } - - // create (only) four atoms and one improper - command("mass * 1.0"); - command("create_atoms 1 single 5.0 -0.75 0.4 units box"); - command("create_atoms 1 single 5.5 0.25 -0.1 units box"); - command("create_atoms 1 single 5.0 0.75 0.4 units box"); - command("create_atoms 1 single 5.5 1.25 -0.1 units box"); - command("create_bonds single/improper 1 1 2 3 4"); - - for (auto &post_command : test_config.post_commands) { - command(post_command); - } - - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - int idx1 = lmp->atom->map(1); - int idx2 = lmp->atom->map(2); - int idx3 = lmp->atom->map(3); - double epsilon = test_config.epsilon; - double eangle[4], esingle[4]; - // TODO: why are atoms displaced randomly? - - eangle[0] = angle->energy; - esingle[0] = angle->single(1, idx1, idx2, idx3); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 0.5 0.5 0.5 23456"); - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - idx1 = lmp->atom->map(1); - idx2 = lmp->atom->map(2); - idx3 = lmp->atom->map(3); - eangle[1] = angle->energy; - esingle[1] = angle->single(1, idx1, idx2, idx3); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 0.5 0.5 0.5 456963"); - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - idx1 = lmp->atom->map(1); - idx2 = lmp->atom->map(2); - idx3 = lmp->atom->map(3); - eangle[2] = angle->energy; - esingle[2] = angle->single(1, idx1, idx2, idx3); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("displace_atoms all random 0.5 0.5 0.5 9726532"); - command("run 0 post no"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - idx1 = lmp->atom->map(1); - idx2 = lmp->atom->map(2); - idx3 = lmp->atom->map(3); - eangle[3] = angle->energy; - esingle[3] = angle->single(1, idx1, idx2, idx3); - - ErrorStats stats; - EXPECT_FP_LE_WITH_EPS(eangle[0], esingle[0], epsilon); - EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon); - EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon); - EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon); - if (print_stats) std::cerr << "single_energy stats:" << stats << std::endl; - - // int i = 0; - // for (auto &dist : test_config.equilibrium) - // EXPECT_NEAR(dist, angle->equilibrium_angle(++i), 0.00001); - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); -} -*/ diff --git a/unittest/force-styles/tests/improper-class2.yaml b/unittest/force-styles/tests/improper-class2.yaml new file mode 100644 index 0000000000..8cc9f4ea95 --- /dev/null +++ b/unittest/force-styles/tests/improper-class2.yaml @@ -0,0 +1,84 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 22:49:18 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper class2 +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: class2 +improper_coeff: ! | + 1 75.0 169 + 2 45.0 10 + * aa 75 42 31 125.4 130.01 115.06 +extract: ! "" +natoms: 29 +init_energy: 1375.73723669752 +init_stress: ! |- + -1.7468868485439822e+02 -9.2086842555214787e+01 2.6677552740961301e+02 1.4938930562506283e+02 2.2947660920769948e+01 5.9390297771307900e+01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.8105909268304131e+01 -1.7448027996896207e+02 -1.1942909039947361e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 3.8384848080007407e+02 2.4743113398704139e+02 -6.2651869231333542e+01 + 7 -1.7774406979068704e+02 -5.5990310445575943e+01 -6.1771623434942981e+01 + 8 -1.1390550618440670e+02 -9.6594897230345566e+01 1.9743164026142125e+02 + 9 -6.6272434058996311e+01 1.1515005775861550e+02 8.1891641120509050e+01 + 10 -7.8205614976798818e+00 -3.5515704100773377e+01 -1.4295687967570640e+02 + 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 + 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 + 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: 1260.20246782419 +run_stress: ! |- + -1.6075019789192234e+02 -8.3932550084644959e+01 2.4468274797656733e+02 2.1067399876161073e+02 1.9063090606550190e+01 4.6877937655141324e+01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 1.6506307145923934e+01 -1.9396980909403743e+02 -3.3357653318921400e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 3.5413718447518772e+02 2.6136647700247329e+02 -2.5630720524404296e+01 + 7 -1.7176999248133816e+02 -5.3729736422180750e+01 -5.7786782640885505e+01 + 8 -1.3465454292726128e+02 -1.0752712766594587e+02 1.8614330902776322e+02 + 9 -6.4163809246837019e+01 1.1709739244061362e+02 7.0027907451577988e+01 + 10 -5.5146965675230086e-02 -2.3237196260922854e+01 -1.3939605999513000e+02 + 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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-cossq.yaml b/unittest/force-styles/tests/improper-cossq.yaml new file mode 100644 index 0000000000..7f2fbcdee7 --- /dev/null +++ b/unittest/force-styles/tests/improper-cossq.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:08:56 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper cossq +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: cossq +improper_coeff: ! | + 1 75.0 120.2 + 2 45.0 59.5 +extract: ! "" +natoms: 29 +init_energy: 47.9012064519622 +init_stress: ! |- + -4.5136832793911459e+01 -4.0792102522859011e+01 8.5928935316770463e+01 4.5396318866546366e+01 -1.0360009267990996e+01 2.9226619105197486e+01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 1.5572001864023761e+01 -8.5523301687707303e+00 3.6389919233505481e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -9.9783749351847923e+00 -8.2089544597829125e+00 -6.4006295980405298e+01 + 7 1.9329901359391172e+01 -2.0093109058858744e+01 -1.4251303737688040e+01 + 8 -2.4923528288230141e+01 3.6854393687412383e+01 4.1867680484587865e+01 + 9 1.3969666290783055e+01 -9.0595563105928818e+00 1.5851381427541192e+01 + 10 -1.3969666290783055e+01 9.0595563105928818e+00 -1.5851381427541192e+01 + 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 + 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 + 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: 48.2744730820787 +run_stress: ! |- + -4.5952833349540356e+01 -4.1365977230743795e+01 8.7318810580284151e+01 4.6001396615094961e+01 -1.0536002987353324e+01 2.9385950321921246e+01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 1.6114805834457947e+01 -8.9792130585865557e+00 3.6500395062236812e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -1.0060441610837170e+01 -7.8460863153218448e+00 -6.3645235188012720e+01 + 7 1.9674662945480122e+01 -2.0401402356848148e+01 -1.4125564656019799e+01 + 8 -2.5729027169100899e+01 3.7226701730756545e+01 4.1270404781795712e+01 + 9 1.4082531754930352e+01 -9.4512810457515730e+00 1.5603561036102507e+01 + 10 -1.4082531754930352e+01 9.4512810457515730e+00 -1.5603561036102507e+01 + 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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-cvff.yaml b/unittest/force-styles/tests/improper-cvff.yaml new file mode 100644 index 0000000000..dfe7c5f9ee --- /dev/null +++ b/unittest/force-styles/tests/improper-cvff.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 22:54:42 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper cvff +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: cvff +improper_coeff: ! | + 1 75.0 -1 5 + 2 45.0 +1 2 +extract: ! "" +natoms: 29 +init_energy: 89.3326668855358 +init_stress: ! |2- + 6.3735186906797781e-01 5.1961496386521944e-01 -1.1569668329364793e+00 6.0239243426043387e-01 -3.1000536955332481e-01 -5.5270895482870697e-01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 2.8670207225427475e+00 3.0986561256939922e+00 -4.7143280681370925e-01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -6.0211065055074187e-01 -1.3523452665328648e+00 -3.9074689491948789e-01 + 7 3.1857235094213934e+00 3.4440604439155891e+00 -5.5417013356316147e-01 + 8 -2.0494336190966692e+01 -1.9987202220980407e+01 5.9716646066503358e+00 + 9 7.4704052240849492e+00 7.2103972597448092e+00 -2.9798194738552723e+00 + 10 7.5732973854683436e+00 7.5864336581588816e+00 -1.5754952974987049e+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 + 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 + 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: 88.9347113585785 +run_stress: ! |2- + 1.0161882653382639e+00 8.3947015038438977e-01 -1.8556584157187157e+00 9.6698692013360521e-01 -4.6703661727437407e-01 -8.7277634640600077e-01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 5.9520555876821390e+00 6.3729966537297287e+00 -8.9953292167160726e-01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -7.7834616309166762e+00 -8.9818570258755699e+00 9.8914315321758295e-01 + 7 6.5165494478755477e+00 6.9810548069571610e+00 -1.1100674503825303e+00 + 8 -2.4115998408028560e+01 -2.3674756054775116e+01 6.3966182851737585e+00 + 9 9.6046508553558070e+00 9.3147501408193563e+00 -3.8574879453162225e+00 + 10 9.8262041480317421e+00 9.9878114791444403e+00 -1.5186731210209814e+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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-distance.yaml b/unittest/force-styles/tests/improper-distance.yaml new file mode 100644 index 0000000000..a11ef7cbf2 --- /dev/null +++ b/unittest/force-styles/tests/improper-distance.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 22:55:48 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper distance +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: distance +improper_coeff: ! | + 1 75.0 120.2 + 2 45.0 59.5 +extract: ! "" +natoms: 29 +init_energy: 0.0747454910197192 +init_stress: ! |- + -7.1626258371141380e-02 -6.6864359523888722e-02 -1.1321733383756704e-02 -6.9200372914993966e-02 2.8440344655334970e-02 2.7462143864170636e-02 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 9.2587063678939222e-02 1.0009514092855977e-01 -1.6105912924789512e-02 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -1.2089773558102879e+00 -1.2010461236624599e+00 4.1596894802557804e-01 + 7 1.0296888485071545e-01 1.1131884553687889e-01 -1.7911874807036772e-02 + 8 2.6332581959317372e+00 2.5530903957220037e+00 -1.0280769141856356e+00 + 9 -8.0758330134986755e-01 -7.7947530935740217e-01 3.2213144748348443e-01 + 10 -8.1225348730123659e-01 -7.8398294916758027e-01 3.2399430640839921e-01 + 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 + 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 + 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: 0.0751357352458739 +run_stress: ! |- + -7.1955298286366293e-02 -6.7834777970248478e-02 -1.0793408809332133e-02 -6.9852497394250576e-02 2.7754271108949832e-02 2.6897546846882142e-02 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 1.7106764529766375e-01 1.8466435139582088e-01 -3.0065031718990057e-02 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -1.4481511229371387e+00 -1.4618157668694205e+00 4.5043820633135934e-01 + 7 1.8734125671642596e-01 2.0223141319926283e-01 -3.2925108752471607e-02 + 8 2.6973597263514910e+00 2.6307003813295724e+00 -1.0169115622488030e+00 + 9 -7.9810558801295306e-01 -7.7237092159803111e-01 3.1249867099715900e-01 + 10 -8.0951191741548922e-01 -7.8340945745720447e-01 3.1696482539174603e-01 + 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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-distharm.yaml b/unittest/force-styles/tests/improper-distharm.yaml new file mode 100644 index 0000000000..93288372d8 --- /dev/null +++ b/unittest/force-styles/tests/improper-distharm.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 22:56:41 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper distharm +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: distharm +improper_coeff: ! | + 1 75.0 5.5 + 2 45.0 6.2 +extract: ! "" +natoms: 29 +init_energy: 3973.60160543212 +init_stress: ! |2- + 1.1840727036793918e+01 1.1289853753674723e+01 1.7432289710119591e+00 1.1555189021102050e+01 -4.4774070829341710e+00 -4.3435896298765657e+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 -1.7473337799460541e+02 -1.8890287044789150e+02 3.0395613158165197e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 6.9437218597542744e+02 7.3464844578309237e+02 -1.5190297358296280e+02 + 7 -1.9432629530939255e+02 -2.1008461811218564e+02 3.3803884332082340e+01 + 8 -5.7037248775573312e+02 -5.7219160312749318e+02 1.8545379406266761e+02 + 9 1.2217671872491661e+02 1.1792434968032947e+02 -4.8734245972960537e+01 + 10 1.2288325635938702e+02 1.1860629622414842e+02 -4.9016071996991819e+01 + 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 + 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 + 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: 3468.99904951019 +run_stress: ! |2- + 2.7314334231463812e+02 2.2285788373245290e+02 1.4687933699418419e+01 2.4550282331290484e+02 -5.4666411878965867e+01 -4.6264285392004695e+01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.7170142729390136e+02 -1.6787021570862981e+02 1.6682129932703170e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 6.8525377186224659e+02 6.4480239926345678e+02 -9.9426037245655138e+01 + 7 -1.9913515553165695e+02 -1.9469180915456604e+02 1.9347530134748922e+01 + 8 -5.7051749959942720e+02 -4.8629252566263409e+02 1.4876796860004160e+02 + 9 1.1948187559515736e+02 9.5199157308645368e+01 -3.9829541179435125e+01 + 10 1.3661843496758152e+02 1.0885299395372785e+02 -4.5542050242403420e+01 + 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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-fourier.yaml b/unittest/force-styles/tests/improper-fourier.yaml new file mode 100644 index 0000000000..db708bfd56 --- /dev/null +++ b/unittest/force-styles/tests/improper-fourier.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 22:58:01 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper fourier +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: fourier +improper_coeff: ! | + 1 75.0 0.9 0.2 0.3 1 + 2 45.0 0.5 0.1 0.8 0 +extract: ! "" +natoms: 29 +init_energy: 376.79153906023 +init_stress: ! |2- + 1.0624187547924073e+00 1.0206113657070901e+00 -2.0830301204995032e+00 1.0486115899411781e+00 -8.1208166417311556e-01 -8.4664058797741759e-01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -9.8391444288760999e-01 -1.0673132465389159e+00 1.7028327091432724e-01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 1.7963105161091494e+01 1.8053041435172950e+01 -4.6174995421006741e+00 + 7 -1.0960561193757341e+00 -1.1844708233263612e+00 1.9458545204481797e-01 + 8 -4.1759331079525076e+01 -4.1347011251431233e+01 1.3790137646614266e+01 + 9 1.2719332702204108e+01 1.2533732960069898e+01 -5.9247184042288126e+00 + 10 1.3156863778492818e+01 1.3012020926053667e+01 -3.6127884232439245e+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 + 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 + 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: 374.223487681165 +run_stress: ! |2- + 3.0941330059362104e+00 3.1564860417353779e+00 -6.2506190476715844e+00 3.4888204974736126e+00 -2.2530259804145052e+00 -2.3107306970803263e+00 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -7.1578665577724943e+00 -7.8169372480880472e+00 1.1399451385121764e+00 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 4.7639770870119321e+01 4.9142505947717218e+01 -8.5492832501572629e+00 + 7 -7.9581732800602376e+00 -8.4541588095994271e+00 1.5268196220624919e+00 + 8 -7.5152544404939718e+01 -7.5575573756694695e+01 2.0740916359851798e+01 + 9 2.0651977766127573e+01 2.0671440850243524e+01 -1.0667248120937227e+01 + 10 2.1976835606525569e+01 2.2032723016421418e+01 -4.1911497493319771e+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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml index 001216ed17..e524813472 100644 --- a/unittest/force-styles/tests/improper-harmonic.yaml +++ b/unittest/force-styles/tests/improper-harmonic.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 30 Jun 2020 -date_generated: Sun Jul 12 19:14:28 202 +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:09:04 202 epsilon: 2.5e-13 prerequisites: ! | atom full @@ -10,74 +10,74 @@ post_commands: ! "" input_file: in.fourmol improper_style: harmonic improper_coeff: ! | - 1 75.0 0.1 - 2 45.0 1.0 + 1 75.0 120.2 + 2 45.0 59.5 extract: ! "" natoms: 29 -init_energy: 41.530817896491 +init_energy: 369.340964796184 init_stress: ! |2- - 8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00 + 4.2200353970159981e+00 3.7101799973801128e+00 -7.9302153943075808e+00 4.0937388495186724e+00 -1.9761982391039652e+00 -3.2729597741471910e+00 init_forces: ! |2 - 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 - 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 - 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 - 4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01 - 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 - 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 - 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 - 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 - 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 - 10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01 - 11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00 - 12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00 - 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 - 14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00 - 15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01 - 16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00 - 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 - 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 - 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 - 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 - 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 - 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 - 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 - 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 - 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 - 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 - 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 - 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 - 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 -run_energy: 29.2286477697792 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.0477948676235974e+02 -1.1324494306933775e+02 1.7229204920731718e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 3.7989457613970035e+02 4.0678659525075454e+02 -6.6164267808209388e+01 + 7 -1.1642694859483163e+02 -1.2586825161550951e+02 2.0252962148915685e+01 + 8 -2.4087469265734444e+02 -2.4851124636626128e+02 5.3568634557991118e+01 + 9 4.0812216407774713e+01 3.9391744426659102e+01 -1.6279309297840655e+01 + 10 4.1374335467060746e+01 4.1446101373694887e+01 -8.6072245215884777e+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 + 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 + 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: 253.014891623157 run_stress: ! |2- - 6.7161703985479804e+01 -7.4680138065367487e+01 7.5184340798876628e+00 5.7521437901240859e+01 -2.7304190748521741e+01 -1.4932945649428730e+01 + 5.2707234760159793e+01 5.3678961405229124e+01 -1.0638619616538662e+02 5.3546086552970053e+01 6.7272571765828086e+00 5.1157609147836247e+00 run_forces: ! |2 - 1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01 - 2 -1.7637583558698005e+00 -1.3758538851839576e+01 -1.1469071109412811e+01 - 3 -7.1131175159873123e+00 3.1523130842685575e+01 3.9133327910920059e+01 - 4 -1.1598618479874565e+01 -1.4069946914275834e+01 1.1631964860700649e+01 - 5 -3.5092143924598361e+01 -3.4761325046913356e+01 -2.1062123798094685e+01 - 6 4.3880849952881221e+01 -6.1732167988806808e+00 -2.6034788339533922e+01 - 7 -1.4366916728367741e+01 1.3135040103127027e+01 -3.0387136809768127e+00 - 8 -8.5333281419768383e+00 -2.4737111100998256e+01 6.5176870591189868e+01 - 9 -1.2996571868203590e+01 1.3674206710496604e+01 -6.7871105914534047e-01 - 10 1.1736432849972278e+01 3.5147252452549246e+01 -4.9691358934493337e+01 - 11 -1.9930599656448706e+01 -3.2836744898198571e+00 7.6150969595859577e+00 - 12 -5.8293065548538978e+00 -1.3423749355667645e+01 -5.2738511429383701e+00 - 13 7.7658418286980746e-01 2.0512357329017221e+00 1.8932242747136039e+00 - 14 1.2984672111772401e+01 -7.2763363322049823e-01 -4.8588140465034959e+00 - 15 7.4743142834562555e+00 -3.4640965582760748e+00 9.4855052919847029e+00 - 16 3.6043562512330887e+00 8.0382102532623243e+00 4.0048096667552189e+00 - 17 5.4695804680833793e-01 -7.5537048761027403e-01 4.0487452808954988e-01 - 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 - 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 - 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 - 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 - 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 - 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 - 24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01 - 25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01 - 26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01 - 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 - 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 - 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -8.5045395768460821e+01 -8.7444689855315119e+01 -4.4309710910252420e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 3.0270497994191675e+02 3.1250706159778167e+02 1.0362987073684104e+02 + 7 -1.0052793225363348e+02 -1.0516883961349617e+02 1.4830092920557945e+01 + 8 -1.7147563165545461e+02 -1.7147613984403876e+02 -7.9788246848886445e+01 + 9 2.8318289203699265e+01 2.4612136144203049e+01 -9.4649025841553254e+00 + 10 2.6025690531932895e+01 2.6970471570865328e+01 1.5102896685895203e+01 + 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 + 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 + 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 ... diff --git a/unittest/force-styles/tests/improper-inversion_harmonic.yaml b/unittest/force-styles/tests/improper-inversion_harmonic.yaml new file mode 100644 index 0000000000..9cb173b9a4 --- /dev/null +++ b/unittest/force-styles/tests/improper-inversion_harmonic.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:02:08 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper inversion/harmonic +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: inversion/harmonic +improper_coeff: ! | + 1 75.0 0.1 + 2 45.0 1.0 +extract: ! "" +natoms: 29 +init_energy: 0.352301150271594 +init_stress: ! |- + -2.0258575599327061e-01 -1.7811780014253070e-01 3.8070355613579143e-01 -5.5279767824605708e-01 2.6080018124128801e-01 2.2225526588362821e-01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 3.4413547454876281e-01 3.7330079439129671e-01 -5.9551821804014762e-02 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -6.3739983279198285e+00 -6.0934584293714114e+00 2.0039260400812213e+00 + 7 3.8333655805108796e-01 4.1429603615837074e-01 -6.8062101489123866e-02 + 8 1.4627595538566258e+01 1.4187714263990550e+01 -5.5778104590457476e+00 + 9 -4.4960658258070012e+00 -4.3225204799384791e+00 2.0680155785480876e+00 + 10 -4.4850034174392803e+00 -4.5593321852303257e+00 1.6334827637095772e+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 + 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 + 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: 0.22311810637641 +run_stress: ! |- + -1.3500561305444739e-01 -1.2156395309699690e-01 2.5656956615145377e-01 -3.6474184861625381e-01 1.6968867585171102e-01 1.4379169439077910e-01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 1.8651900726566351e-01 2.0241845896134125e-01 -3.3092585936398113e-02 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -4.7778136105022533e+00 -4.5753400468530030e+00 1.5390796269102023e+00 + 7 2.0424640178095663e-01 2.2113148245543598e-01 -3.6857460254088828e-02 + 8 1.1563316655095598e+01 1.1247479172668069e+01 -4.3331488633764792e+00 + 9 -3.5746768906001751e+00 -3.4547597581805300e+00 1.5715849411238993e+00 + 10 -3.6015915630397899e+00 -3.6409293090513115e+00 1.2924343415328639e+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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-ring.yaml b/unittest/force-styles/tests/improper-ring.yaml new file mode 100644 index 0000000000..c6712cab45 --- /dev/null +++ b/unittest/force-styles/tests/improper-ring.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:07:06 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper ring +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: ring +improper_coeff: ! | + 1 75.0 120.2 + 2 45.0 59.5 +extract: ! "" +natoms: 29 +init_energy: 31535.2377170405 +init_stress: ! |- + -1.7744033713230339e+04 1.8012468654826118e+03 1.5942786847747706e+04 9.7803086281804881e+03 -2.0937834320538430e+04 2.8406351733476626e+04 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 1.7217635864591177e+01 -1.7654643590530981e+01 -1.0323631100262290e+01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 1.5514430270979008e+04 -1.1833964695203202e+04 7.5404548607963734e+03 + 7 -2.0346715672832410e+01 1.5237083750885724e+01 -2.1806116546599764e+01 + 8 -9.9214622223763376e+02 -3.0515877728365367e+03 -2.1156754748395269e+03 + 9 -1.2756197963298097e+04 2.0686953537230125e+04 1.5305219667798992e+04 + 10 -1.7629570056350353e+03 -5.7989835093507400e+03 -2.0697869306108976e+04 + 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 + 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 + 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: 27.9016687108295 +run_stress: ! |- + -6.0364577868726883e+01 1.7219807071018927e+01 4.3144770797707920e+01 3.7072931252492118e+01 -5.1530481342131637e+01 7.1370053543533572e+01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 6.9104157542252391e+00 -6.6556770008979145e+00 -2.2400137469593675e+00 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 -7.8486052376019074e+01 8.1432361069792734e+01 -3.3400977759900456e+01 + 7 -7.1566819883488364e+00 5.7039890770987594e+00 -7.8849034070281601e+00 + 8 6.5736669392148457e+00 -5.4074076014383287e+01 6.2824001315828895e+00 + 9 1.7762055710460903e+01 -1.6384237616193933e+00 1.9386278695974166e+01 + 10 5.4396595960466911e+01 -2.4768173369990894e+01 1.7857216086330915e+01 + 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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-sqdistharm.yaml b/unittest/force-styles/tests/improper-sqdistharm.yaml new file mode 100644 index 0000000000..a0815e4569 --- /dev/null +++ b/unittest/force-styles/tests/improper-sqdistharm.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:07:17 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper sqdistharm +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: sqdistharm +improper_coeff: ! | + 1 75.0 5.5 + 2 45.0 6.2 +extract: ! "" +natoms: 29 +init_energy: 3997.62616072489 +init_stress: ! |2- + 8.8331084794471149e-01 8.2440317190202461e-01 1.3972148029707115e-01 8.5330491729171176e-01 -3.5090607165293775e-01 -3.3882109899026652e-01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.0184284349421904e+00 -1.1010149114857324e+00 1.7715995131012763e-01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 1.4526688812516666e+01 1.4396696002909508e+01 -5.0654832290218712e+00 + 7 -1.1326251862776240e+00 -1.2244721145151010e+00 1.9702496117457491e-01 + 8 -3.2369402362851083e+01 -3.1369091715714088e+01 1.2666477036621034e+01 + 9 9.9680613577558290e+00 9.6211223009973672e+00 -3.9760926562137620e+00 + 10 1.0025705813798401e+01 9.6767604378080474e+00 -3.9990860638701031e+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 + 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 + 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: 3996.10047397561 +run_stress: ! |2- + 2.3363134342876362e+00 2.2234371356116043e+00 3.3791690871710323e-01 2.2778957849318866e+00 -8.7266500840856764e-01 -8.4537912974174900e-01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -6.4617211536924541e+00 -6.9062709405982856e+00 1.0875811745415971e+00 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 3.7839967647921377e+01 3.8612531795570412e+01 -1.0374001431146910e+01 + 7 -7.1049758607732336e+00 -7.5937799161869997e+00 1.1958482589942512e+00 + 8 -5.5072064943298784e+01 -5.3790069289085125e+01 2.0362726471896899e+01 + 9 1.5275150158377265e+01 1.4719070293101019e+01 -6.0865695090410377e+00 + 10 1.5523644151465831e+01 1.4958518057198976e+01 -6.1855849652448009e+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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-umbrella.yaml b/unittest/force-styles/tests/improper-umbrella.yaml new file mode 100644 index 0000000000..05accb8a39 --- /dev/null +++ b/unittest/force-styles/tests/improper-umbrella.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 14 23:06:55 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper umbrella +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: umbrella +improper_coeff: ! | + 1 75.0 120.2 + 2 45.0 59.5 +extract: ! "" +natoms: 29 +init_energy: 120.517350302608 +init_stress: ! |2- + 2.1450057027702318e-01 2.0615370183731196e-01 -4.2065427211433376e-01 2.1056696695589971e-01 -1.6180636745642774e-01 -1.7032228908699512e-01 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -5.2700533802598692e-01 -5.6962783430288000e-01 8.8061897610235543e-02 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 4.6316011413846105e+00 4.7333019972392627e+00 -1.0973617459579503e+00 + 7 -5.8634607194216670e-01 -6.3233743629156647e-01 1.0383344595612552e-01 + 8 -8.6744372319406793e+00 -8.6216790023095449e+00 2.8059456141128507e+00 + 9 2.5345017125309544e+00 2.4975184151129270e+00 -1.1805815048127062e+00 + 10 2.6216857879932691e+00 2.5928238605518015e+00 -7.1989770690855515e-01 + 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 + 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 + 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: 120.396043850175 +run_stress: ! |2- + 3.2066532807069725e-01 3.1757400905384592e-01 -6.3823933712454450e-01 3.2136139244685547e-01 -2.1676581509282222e-01 -2.3918993745997846e-01 +run_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 -1.7833035028835111e+00 -1.9180955181649944e+00 2.6848408481396707e-01 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 9.0625560895697035e+00 9.4502512561918941e+00 -1.7646838224899848e+00 + 7 -1.9576648167537298e+00 -2.0893598624449750e+00 3.5977162541974989e-01 + 8 -1.1282227547679481e+01 -1.1360454059332866e+01 3.2659369616274407e+00 + 9 2.9096976208341903e+00 2.8863828171665609e+00 -1.3716220203420291e+00 + 10 3.0509421569128290e+00 3.0312753665843823e+00 -7.5788682902914384e-01 + 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 + 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 + 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 +... diff --git a/unittest/force-styles/tests/improper-zero.yaml b/unittest/force-styles/tests/improper-zero.yaml new file mode 100644 index 0000000000..be539ed796 --- /dev/null +++ b/unittest/force-styles/tests/improper-zero.yaml @@ -0,0 +1,83 @@ +--- +lammps_version: 30 Jun 2020 +date_generated: Sun Jul 12 19:14:28 202 +epsilon: 2.5e-13 +prerequisites: ! | + atom full + improper zero +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +improper_style: zero +improper_coeff: ! | + 1 * + 2 * +extract: ! "" +natoms: 29 +init_energy: 41.530817896491 +init_stress: ! |2- + 8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00 +init_forces: ! |2 + 1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01 + 2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00 + 3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01 + 4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01 + 5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01 + 6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01 + 7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00 + 8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01 + 9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01 + 10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01 + 11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00 + 12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00 + 13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01 + 14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00 + 15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01 + 16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00 + 17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00 + 18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00 + 19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00 + 20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00 + 21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01 + 22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00 + 23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00 + 24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00 + 25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01 + 26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00 + 27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01 + 28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02 + 29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01 +run_energy: 29.2286477697792 +run_stress: ! |2- + 6.7161703985479804e+01 -7.4680138065367487e+01 7.5184340798876628e+00 5.7521437901240859e+01 -2.7304190748521741e+01 -1.4932945649428730e+01 +run_forces: ! |2 + 1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01 + 2 -1.7637583558698005e+00 -1.3758538851839576e+01 -1.1469071109412811e+01 + 3 -7.1131175159873123e+00 3.1523130842685575e+01 3.9133327910920059e+01 + 4 -1.1598618479874565e+01 -1.4069946914275834e+01 1.1631964860700649e+01 + 5 -3.5092143924598361e+01 -3.4761325046913356e+01 -2.1062123798094685e+01 + 6 4.3880849952881221e+01 -6.1732167988806808e+00 -2.6034788339533922e+01 + 7 -1.4366916728367741e+01 1.3135040103127027e+01 -3.0387136809768127e+00 + 8 -8.5333281419768383e+00 -2.4737111100998256e+01 6.5176870591189868e+01 + 9 -1.2996571868203590e+01 1.3674206710496604e+01 -6.7871105914534047e-01 + 10 1.1736432849972278e+01 3.5147252452549246e+01 -4.9691358934493337e+01 + 11 -1.9930599656448706e+01 -3.2836744898198571e+00 7.6150969595859577e+00 + 12 -5.8293065548538978e+00 -1.3423749355667645e+01 -5.2738511429383701e+00 + 13 7.7658418286980746e-01 2.0512357329017221e+00 1.8932242747136039e+00 + 14 1.2984672111772401e+01 -7.2763363322049823e-01 -4.8588140465034959e+00 + 15 7.4743142834562555e+00 -3.4640965582760748e+00 9.4855052919847029e+00 + 16 3.6043562512330887e+00 8.0382102532623243e+00 4.0048096667552189e+00 + 17 5.4695804680833793e-01 -7.5537048761027403e-01 4.0487452808954988e-01 + 18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00 + 19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00 + 20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00 + 21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00 + 22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01 + 23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00 + 24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01 + 25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01 + 26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01 + 27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02 + 28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04 + 29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02 +...