Merge branch 'master' into collected-small-changes
This commit is contained in:
Richard Berger
@ -17,6 +17,7 @@
|
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#include "lammps.h"
|
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#include "lmppython.h"
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#include "modify.h"
|
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#include "output.h"
|
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#include "utils.h"
|
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#include "variable.h"
|
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#include "gmock/gmock.h"
|
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@ -82,17 +83,24 @@ TEST_F(KimCommandsTest, kim_init)
|
||||
{
|
||||
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
|
||||
|
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TEST_FAILURE(".*ERROR: Illegal kim_init command.*", lmp->input->one("kim_init"););
|
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TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
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lmp->input->one("kim_init"););
|
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TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
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lmp->input->one("kim_init LennardJones_Ar real si"););
|
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TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*",
|
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lmp->input->one("kim_init LennardJones_Ar lj"););
|
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TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*",
|
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lmp->input->one("kim_init LennardJones_Ar micro"););
|
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TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*",
|
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lmp->input->one("kim_init LennardJones_Ar nano"););
|
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TEST_FAILURE(".*ERROR: Unknown unit_style.*",
|
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lmp->input->one("kim_init LennardJones_Ar new_style"););
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TEST_FAILURE(".*ERROR: KIM Model name not found.*",
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lmp->input->one("kim_init Unknown_Model real"););
|
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TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*",
|
||||
lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
|
||||
// TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*",
|
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// lmp->input->one("kim_init ex_model_Ar_P_Morse real"););
|
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|
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("kim_init LennardJones_Ar real");
|
||||
@ -125,6 +133,17 @@ TEST_F(KimCommandsTest, kim_interactions)
|
||||
lmp->input->one("create_atoms 1 box");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
|
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lmp->input->one("kim_interactions Ar Ar"););
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||||
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 20 0 20 0 20");
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lmp->input->one("create_box 4 box");
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lmp->input->one("create_atoms 4 box");
|
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if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
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TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
|
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lmp->input->one("kim_interactions Ar Ar"););
|
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|
||||
@ -172,6 +191,21 @@ TEST_F(KimCommandsTest, kim_interactions)
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TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
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lmp->input->one("kim_interactions Ar"););
|
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|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
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lmp->input->one("clear");
|
||||
lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
|
||||
lmp->input->one("lattice fcc 4.08");
|
||||
lmp->input->one("region box block 0 10 0 10 0 10");
|
||||
lmp->input->one("create_box 1 box");
|
||||
lmp->input->one("create_atoms 1 box");
|
||||
lmp->input->one("kim_interactions Au");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// ASSERT_EQ(lmp->output->var_kim_periodic, 1);
|
||||
// TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*",
|
||||
// lmp->input->one("kim_interactions Au"););
|
||||
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("clear");
|
||||
lmp->input->one("kim_init LennardJones_Ar real");
|
||||
@ -302,6 +336,133 @@ TEST_F(KimCommandsTest, kim_property)
|
||||
}
|
||||
}
|
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|
||||
TEST_F(KimCommandsTest, kim_query)
|
||||
{
|
||||
if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal kim_query command.*",
|
||||
lmp->input->one("kim_query"););
|
||||
TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_query'.*",
|
||||
lmp->input->one("kim_query a0 get_lattice_constant_cubic"););
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("clear");
|
||||
lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe keyword 'split' "
|
||||
"must be followed by the name of the query function.*",
|
||||
lmp->input->one("kim_query a0 split"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
|
||||
"can not be used after 'split'.*",
|
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lmp->input->one("kim_query a0 split list"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
|
||||
"must be followed by \\('split' and\\) the name of the query "
|
||||
"function.*", lmp->input->one("kim_query a0 list"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal 'model' key in kim_query command.*",
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lmp->input->one("kim_query a0 get_lattice_constant_cubic "
|
||||
"model=[MO_959249795837_003]"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` "
|
||||
"to kim_query is wrong. The query format is the "
|
||||
"keyword=\\[value\\], where value is always an array of one "
|
||||
"or more comma-separated items.*",
|
||||
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
|
||||
"crystal"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
|
||||
"crystal=fcc` to kim_query is wrong. The query format is the "
|
||||
"keyword=\\[value\\], where value is always an array of one "
|
||||
"or more comma-separated items.*",
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||||
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
|
||||
"crystal=fcc"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
|
||||
"crystal=\\[fcc` to kim_query is wrong. The query format is "
|
||||
"the keyword=\\[value\\], where value is always an array of "
|
||||
"one or more comma-separated items.*",
|
||||
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
|
||||
"crystal=[fcc"););
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
|
||||
"crystal=fcc\\]` to kim_query is wrong. The query format is "
|
||||
"the keyword=\\[value\\], where value is always an array of "
|
||||
"one or more comma-separated items.*",
|
||||
lmp->input->one("kim_query a0 get_lattice_constant_cubic "
|
||||
"crystal=fcc]"););
|
||||
|
||||
std::string squery("kim_query a0 get_lattice_constant_cubic ");
|
||||
squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]";
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
|
||||
"\"Al\",\"Ni\"` to kim_query is wrong. The query format is "
|
||||
"the keyword=\\[value\\], where value is always an array of "
|
||||
"one or more comma-separated items.*",
|
||||
lmp->input->one(squery););
|
||||
|
||||
squery = "kim_query a0 get_lattice_constant_cubic ";
|
||||
squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]";
|
||||
|
||||
TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
|
||||
"\"Al\",\"Ni\",` to kim_query is wrong. The query format is "
|
||||
"the keyword=\\[value\\], where value is always an array of "
|
||||
"one or more comma-separated items.*",
|
||||
lmp->input->one(squery););
|
||||
|
||||
squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
|
||||
"species=[Al]";
|
||||
TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
|
||||
|
||||
squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
|
||||
"units=[\"angstrom\"]";
|
||||
TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
|
||||
|
||||
// if (!verbose) ::testing::internal::CaptureStdout();
|
||||
// lmp->input->one("clear");
|
||||
// lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal");
|
||||
|
||||
// squery = "kim_query latconst split get_lattice_constant_hexagonal ";
|
||||
// squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]";
|
||||
// lmp->input->one(squery);
|
||||
// if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) ==
|
||||
// std::string("3.234055244384789")));
|
||||
// ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) ==
|
||||
// std::string("5.167650199630013")));
|
||||
|
||||
// if (!verbose) ::testing::internal::CaptureStdout();
|
||||
// lmp->input->one("clear");
|
||||
// lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal");
|
||||
|
||||
// squery = "kim_query latconst list get_lattice_constant_hexagonal ";
|
||||
// squery += "crystal=[hcp] species=[Zr] units=[angstrom]";
|
||||
// lmp->input->one(squery);
|
||||
// if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) ==
|
||||
// std::string("3.234055244384789 5.167650199630013")));
|
||||
|
||||
// squery = "kim_query latconst list get_lattice_constant_hexagonal ";
|
||||
// squery += "crystal=[bcc] species=[Zr] units=[angstrom]";
|
||||
// TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
|
||||
|
||||
// if (!verbose) ::testing::internal::CaptureStdout();
|
||||
// lmp->input->one("clear");
|
||||
// lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
|
||||
|
||||
// squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic ";
|
||||
// squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] ";
|
||||
// squery += "temperature_units=[K]";
|
||||
// lmp->input->one(squery);
|
||||
// if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) ==
|
||||
// std::string("1.654960564704273e-05")));
|
||||
}
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
int main(int argc, char **argv)
|
||||
|
||||
86
unittest/force-styles/tests/angle-gaussian.yaml
Normal file
86
unittest/force-styles/tests/angle-gaussian.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
lammps_version: 29 Oct 2020
|
||||
date_generated: Sat Nov 14 17:18:12 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
angle gaussian
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
angle_style: gaussian
|
||||
angle_coeff: ! |
|
||||
1 300.0 3 0.2189 8.66 88.1 0.5439 9.94 142.7 0.2307 17.14 167.0
|
||||
2 300.0 3 0.0214 14.29 85.3 0.3934 18.22 118.1 0.9411 31.21 136.2
|
||||
3 300.0 2 0.2189 8.66 88.1 0.5439 9.94 142.7
|
||||
4 300.0 2 0.0214 14.29 85.3 0.3934 18.22 118.1
|
||||
equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 57.7940091589437
|
||||
init_stress: ! |2-
|
||||
1.8540667929702014e-02 -2.1128225814185397e-02 2.5875578844833853e-03 1.9120388327532396e-02 4.4564216146325795e-03 9.8400107526492309e-03
|
||||
init_forces: ! |2
|
||||
1 2.0043481356521267e-03 -2.0981767618283602e-04 -2.3209495543181176e-03
|
||||
2 3.5529860865363239e-05 2.8767662992335252e-04 2.3132719898919820e-04
|
||||
3 -3.8667546050125514e-04 2.0816982895064929e-03 3.3491343253347289e-03
|
||||
4 -4.7471002298472755e-04 -1.0657600563862162e-03 2.4796171798629677e-04
|
||||
5 -1.6406411064805123e-03 -1.9359456692002001e-03 -9.0394626833801086e-04
|
||||
6 7.6979393607576755e-03 -8.1291748957998018e-03 -9.9817242122740776e-03
|
||||
7 -4.2572919294439045e-03 3.8055081960951839e-03 -9.2914562787063215e-04
|
||||
8 -5.6354813852788994e-03 -2.4077018853792594e-03 2.2075705642764603e-02
|
||||
9 -8.5366182106296319e-04 7.7489027943554716e-04 4.3064306944232773e-06
|
||||
10 5.1692145475614156e-03 1.1913856117509856e-02 -1.2167886610859078e-02
|
||||
11 -1.1932769900266460e-03 -5.6695560883419894e-04 6.3912856495926295e-04
|
||||
12 1.5380901789534356e-03 -4.4133578770737883e-03 -3.1448353955117270e-03
|
||||
13 1.0633492902104076e-04 2.6203621306745674e-04 1.4238358783950607e-04
|
||||
14 7.0133753297702093e-04 -2.4463789752656221e-04 -2.8963548243354467e-04
|
||||
15 4.8989433563144716e-04 -2.8356800785119403e-04 8.3150095382329269e-04
|
||||
16 -3.7177027531705075e-03 6.9883235686930205e-04 1.9103996085473906e-03
|
||||
17 4.1675258752988943e-04 -5.6757850817313379e-04 3.0627512066648804e-04
|
||||
18 2.4034769486436930e-04 2.5116260424105398e-03 -1.0192991295370015e-02
|
||||
19 -2.9428816898762833e-03 -3.6662332265825250e-03 4.3652227193094872e-03
|
||||
20 2.7025339950119140e-03 1.1546071841719852e-03 5.8277685760605271e-03
|
||||
21 2.8475989038751108e-03 3.5647233204607149e-03 -1.0653298109293498e-02
|
||||
22 -5.0707463777986093e-03 -3.4572321794689781e-03 3.7660889578173145e-03
|
||||
23 2.2231474739234985e-03 -1.0749114099173709e-04 6.8872091514761841e-03
|
||||
24 -2.2557311483102044e-03 8.7681606485922377e-03 -5.2202265270714686e-03
|
||||
25 -1.8094194422620109e-03 -6.0622399916731113e-03 9.9144196300429460e-04
|
||||
26 4.0651505905722153e-03 -2.7059206569191264e-03 4.2287845640671742e-03
|
||||
27 -1.1419349153643011e-03 9.3743910881221686e-03 -3.1932287532239921e-03
|
||||
28 -2.4969086656509735e-03 -5.6050861901068560e-03 1.3020567790072643e-04
|
||||
29 3.6388435810152746e-03 -3.7693048980153125e-03 3.0630230753232656e-03
|
||||
run_energy: 57.7939328926191
|
||||
run_stress: ! |2-
|
||||
1.8333297775264226e-02 -2.1096486667701031e-02 2.7631888924368117e-03 1.9016013391593267e-02 4.3940373471828961e-03 9.6831700037143531e-03
|
||||
run_forces: ! |2
|
||||
1 1.9869422162142472e-03 -1.9353557824978272e-04 -2.3006702071328641e-03
|
||||
2 3.3476059893797837e-05 2.7319932557553025e-04 2.2063210015606759e-04
|
||||
3 -3.4876540425126176e-04 2.0590710647431592e-03 3.3392846732858885e-03
|
||||
4 -4.7868102566407460e-04 -1.0516647507108046e-03 2.6031681319326416e-04
|
||||
5 -1.6499221858598965e-03 -1.9312689427161936e-03 -9.0479891915083840e-04
|
||||
6 7.7122074651881124e-03 -8.1501276471632952e-03 -1.0025269020742612e-02
|
||||
7 -4.2683877840090532e-03 3.8176212404067746e-03 -9.3444409464597659e-04
|
||||
8 -5.6308797825345026e-03 -2.3959292864231662e-03 2.2111508090050601e-02
|
||||
9 -8.5650859745461569e-04 7.7767395513096715e-04 5.1882091688871450e-06
|
||||
10 5.1639019878229383e-03 1.1894316899845880e-02 -1.2166342881754515e-02
|
||||
11 -1.1924185597197892e-03 -5.6615421744289282e-04 6.3860767740208757e-04
|
||||
12 1.5195074473272755e-03 -4.4151667225361133e-03 -3.1180448718694286e-03
|
||||
13 1.0363114665204553e-04 2.5647171532249322e-04 1.4526915428658157e-04
|
||||
14 7.0368317634416993e-04 -2.2809763878071953e-04 -2.8897971051002481e-04
|
||||
15 4.9492006640407434e-04 -2.7632678493888751e-04 8.0977392634859263e-04
|
||||
16 -3.7088817774414895e-03 6.9716958266289306e-04 1.9018611181369511e-03
|
||||
17 4.1617555108802267e-04 -5.6725221472584374e-04 3.0610794377733961e-04
|
||||
18 2.4756430759883402e-04 2.4867826389144984e-03 -1.0052208969303231e-02
|
||||
19 -2.8956245324249508e-03 -3.6148801680506949e-03 4.3154199446524145e-03
|
||||
20 2.6480602248261167e-03 1.1280975291361967e-03 5.7367890246508169e-03
|
||||
21 2.8270003409956433e-03 3.5141039792481541e-03 -1.0563471348354937e-02
|
||||
22 -5.0172695982285236e-03 -3.4085472370788878e-03 3.7417759205389629e-03
|
||||
23 2.1902692572328803e-03 -1.0555674216926607e-04 6.8216954278159728e-03
|
||||
24 -2.2433452545004657e-03 8.7085710861042054e-03 -5.1795033574261800e-03
|
||||
25 -1.7836848781861761e-03 -6.0195638750124483e-03 9.8492810012785017e-04
|
||||
26 4.0270301326866421e-03 -2.6890072110917563e-03 4.1945752572983301e-03
|
||||
27 -1.1493082457243627e-03 9.3604335737891321e-03 -3.1700077185484042e-03
|
||||
28 -2.4838761558667495e-03 -5.5967979792576599e-03 1.2157136916697260e-04
|
||||
29 3.6331844015911122e-03 -3.7636355945314713e-03 3.0484363493814316e-03
|
||||
...
|
||||
87
unittest/force-styles/tests/bond-gaussian.yaml
Normal file
87
unittest/force-styles/tests/bond-gaussian.yaml
Normal file
@ -0,0 +1,87 @@
|
||||
---
|
||||
lammps_version: 29 Oct 2020
|
||||
date_generated: Sat Nov 14 16:49:01 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
bond gaussian
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
bond_style: gaussian
|
||||
bond_coeff: ! |
|
||||
1 300.0 1 0.0100 0.098 1.45
|
||||
2 300.0 2 0.0128 0.375 1.37 0.0730 0.148 2.63
|
||||
3 300.0 3 0.0003 0.657 1.61 0.0050 0.360 1.07 0.0048 0.157 1.31
|
||||
4 300.0 1 0.0100 0.098 2.45
|
||||
5 300.0 1 0.0100 0.098 2.85
|
||||
equilibrium: 5 1.45 1.37 1.61 2.45 2.85
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_energy: 194.978038221632
|
||||
init_stress: ! |-
|
||||
-2.4024989684355553e+01 -3.8521513996632500e+01 -1.0851224048428129e+01 1.2562604359180053e+01 1.3677283516797356e+01 4.3206731051245653e+00
|
||||
init_forces: ! |2
|
||||
1 -1.7791337913398690e+00 -5.2745532425491986e+00 -1.9333096530222391e+00
|
||||
2 7.8999913149794128e-293 6.5010830500033665e-293 -9.2980646648301405e-293
|
||||
3 2.4197086198752562e+01 -1.2911571268065043e+01 -1.2153319969868038e+01
|
||||
4 -3.5002110421521651e+00 9.8124800657318079e-01 -2.4834895420880554e+00
|
||||
5 -8.7934593181833831e-01 -1.3513167937313169e+00 4.4900533574430685e+00
|
||||
6 -1.9224405194016612e+01 1.9525383982308810e+01 1.1251608936919853e+01
|
||||
7 2.6580140740726381e-131 -1.3633763941647238e-130 -6.8018769495047054e-130
|
||||
8 1.4462104594211977e+00 -1.2568711136582216e+00 7.3991622652588918e-01
|
||||
9 1.2099652614352605e-300 1.3032068217192395e-300 5.3545155818429412e-300
|
||||
10 1.8282673669124623e+01 -6.7893037436650294e-01 1.0475143579619905e+01
|
||||
11 -9.5181855408160265e-01 -2.3577388099405021e+00 -3.8685744266264179e+00
|
||||
12 -1.1761121482537199e+01 -1.1840691118605761e+01 8.9587696830512531e+00
|
||||
13 3.9348879648968196e+00 -1.5566010373601853e+00 -7.3956496855403397e-02
|
||||
14 -1.5580348688551586e+00 3.1703943744370217e-01 -4.0404862787928506e+00
|
||||
15 -1.0483110905921594e-01 4.0280962447539723e+00 1.4354708657826634e+00
|
||||
16 -8.1019563183350432e+00 1.2376506087197068e+01 -1.2797826282089627e+01
|
||||
17 -9.6845722000297944e-125 6.7536031200741501e-125 2.5693469616608658e-124
|
||||
18 5.0042083741224387e-291 3.2014176819490257e-291 6.0624670892900674e-291
|
||||
19 -5.0042167517970120e-291 -3.2014265949545701e-291 -6.0624614384187022e-291
|
||||
20 8.3776745733654894e-297 8.9130055442585484e-297 -5.6508713648842736e-297
|
||||
21 5.0373663727594610e-296 1.1676684296048456e-296 8.1823232295641435e-296
|
||||
22 -5.1857245273845906e-296 -1.2567112623130275e-296 -8.1358238807042024e-296
|
||||
23 1.4835815462512912e-297 8.9042832708182009e-298 -4.6499348859940937e-298
|
||||
24 6.5124799547612842e-295 -1.0579059065054233e-295 5.4786730014873485e-295
|
||||
25 -6.5176382072810523e-295 1.0492453069148130e-295 -5.4792561056911984e-295
|
||||
26 5.1582525197680877e-298 8.6605995906103569e-298 5.8310420384964103e-299
|
||||
27 -1.5677247388593395e-295 -1.8232011058192963e-295 -3.8038051984576450e-296
|
||||
28 -3.2483754529644398e-299 1.3960035208884715e-299 -2.1978823514938368e-299
|
||||
29 1.5680495764046360e-295 1.8230615054672073e-295 3.8060030808091389e-296
|
||||
run_energy: 194.96889016686
|
||||
run_stress: ! |-
|
||||
-2.4084235648269384e+01 -3.8596877573973650e+01 -1.0971337511117875e+01 1.2627485208541385e+01 1.3589007837800324e+01 4.4518443361436777e+00
|
||||
run_forces: ! |2
|
||||
1 -1.7800915383536471e+00 -5.2662174638478936e+00 -1.9311810441446928e+00
|
||||
2 9.1200716389742962e-293 7.5205784896271243e-293 -1.0695855329374170e-292
|
||||
3 2.4188774318819682e+01 -1.2910730800434983e+01 -1.2139174094227805e+01
|
||||
4 -3.4905807721708837e+00 9.7423802985974728e-01 -2.4827066691937869e+00
|
||||
5 -8.7826414385513407e-01 -1.3507945719900971e+00 4.4847167409249762e+00
|
||||
6 -1.9198711248640532e+01 1.9501343007070176e+01 1.1259539605043198e+01
|
||||
7 4.0781500460380220e-131 -2.0934766207882755e-130 -1.0411772151605081e-129
|
||||
8 1.4035232720380466e+00 -1.2181526258990241e+00 7.2552718656771575e-01
|
||||
9 1.4877356608185432e-300 1.5947265521745610e-300 6.5759628249586203e-300
|
||||
10 1.8340705485218969e+01 -7.9602516938863732e-01 1.0533434146468263e+01
|
||||
11 -9.4713695434855716e-01 -2.3455928036230933e+00 -3.8477133980837270e+00
|
||||
12 -1.1753841378581289e+01 -1.1839528950721563e+01 8.9356024501072664e+00
|
||||
13 3.9289793641831325e+00 -1.5460483921060724e+00 -7.3078087497547045e-02
|
||||
14 -1.5515717239320088e+00 3.1019421574866657e-01 -4.0233193667488729e+00
|
||||
15 -1.1312732638809736e-01 4.0290637402465492e+00 1.4439547691915919e+00
|
||||
16 -8.1486573539896803e+00 1.2458251785086224e+01 -1.2885602238406578e+01
|
||||
17 -8.5522515805489358e-125 5.9749160301406998e-125 2.2702237597406565e-124
|
||||
18 2.5382954259673697e-291 1.6282298856292719e-291 3.0672317979786876e-291
|
||||
19 -2.5383561239391082e-291 -1.6282944740463789e-291 -3.0671910793881731e-291
|
||||
20 6.0697971738423079e-296 6.4588417107197222e-296 -4.0718590514496707e-296
|
||||
21 3.1636825215784415e-296 7.4502521705718285e-297 5.0914419661316058e-296
|
||||
22 -3.2413538119513539e-296 -7.9143971383319095e-297 -5.0672219270657353e-296
|
||||
23 7.7671290372912634e-298 4.6414496776008138e-298 -2.4220039065870281e-298
|
||||
24 1.1528889554480086e-295 -1.8584672369333140e-296 9.7061626349018667e-296
|
||||
25 -1.1544439355951613e-295 1.8323577266329387e-296 -9.7079719071127095e-296
|
||||
26 1.5549801471527681e-298 2.6109510300375245e-298 1.8092722108425850e-299
|
||||
27 -1.0502291554946705e-295 -1.2226612584790533e-295 -2.5738911540368265e-296
|
||||
28 -1.8342692926757559e-299 7.8715078988712594e-300 -1.2385711775450889e-299
|
||||
29 1.0504125824239381e-295 1.2225825434000646e-295 2.5751297252143716e-296
|
||||
...
|
||||
Reference in New Issue
Block a user