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Merge remote-tracking branch 'origin/master' into improper-tester

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This commit is contained in:
Richard Berger
2020-10-05 21:35:42 -04:00
parent 39750c482d 0fb91ec755
commit 2ac83a0e84
4375 changed files with 99839 additions and 118234 deletions
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4
unittest/CMakeLists.txt
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@ -3,6 +3,10 @@ include(GTest)
add_subdirectory(utils)
add_subdirectory(formats)
add_subdirectory(commands)
add_subdirectory(c-library)
add_subdirectory(cplusplus)
add_subdirectory(fortran)
add_subdirectory(python)
add_subdirectory(force-styles)
find_package(ClangFormat 8.0)

57
unittest/c-library/CMakeLists.txt Normal file
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@ -0,0 +1,57 @@
add_executable(test_library_open test_library_open.cpp test_main.cpp)
target_link_libraries(test_library_open PRIVATE lammps GTest::GTest GTest::GMock)
add_test(LibraryOpen test_library_open)
add_executable(test_library_commands test_library_commands.cpp test_main.cpp)
target_link_libraries(test_library_commands PRIVATE lammps GTest::GTest GTest::GMock)
add_test(LibraryCommands test_library_commands)
add_executable(test_library_properties test_library_properties.cpp test_main.cpp)
target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest::GMock)
target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
add_test(LibraryProperties test_library_properties)
set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
set(PKG_COUNT 0)
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
if(PKG_${PKG})
MATH(EXPR PKG_COUNT "${PKG_COUNT}+1")
endif()
endforeach()
list(APPEND TEST_CONFIG_DEFS -DNUM_LAMMPS_PACKAGES=${PKG_COUNT})
if(PKG_MANYBODY)
set(HAS_MANYBODY 1)
else()
set(HAS_MANYBODY 0)
endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_MANYBODY=${HAS_MANYBODY})
if(BUILD_MPI)
set(HAS_MPI 1)
else()
set(HAS_MPI 0)
endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_MPI=${HAS_MPI})
if(LAMMPS_EXCEPTIONS)
set(HAS_EXCEPTIONS 1)
else()
set(HAS_EXCEPTIONS 0)
endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_EXCEPTIONS=${HAS_EXCEPTIONS})
foreach(WITH "JPEG" "PNG" "GZIP" "FFMPEG")
if(WITH_${WITH})
set(HAS_${WITH} 1)
else()
set(HAS_${WITH} 0)
endif()
list(APPEND TEST_CONFIG_DEFS -DLAMMPS_HAS_${WITH}=${HAS_${WITH}})
endforeach()
add_executable(test_library_config test_library_config.cpp test_main.cpp)
target_link_libraries(test_library_config PRIVATE lammps GTest::GTest GTest::GMock)
target_compile_definitions(test_library_config PRIVATE ${TEST_CONFIG_DEFS})
add_test(LibraryConfig test_library_config)

210
unittest/c-library/data.fourmol Normal file
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@ -0,0 +1,210 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
29 atoms
5 atom types
24 bonds
5 bond types
30 angles
4 angle types
31 dihedrals
5 dihedral types
2 impropers
2 improper types
-6.024572 8.975428 xlo xhi
-7.692866 7.307134 ylo yhi
-8.086924 6.913076 zlo zhi
Masses
1 12.0107
2 4.00794
3 14.0067
4 15.9994
5 15.9994
Pair Coeffs # zero
1
2
3
4
5
Bond Coeffs # zero
1 1.5
2 1.1
3 1.3
4 1.2
5 1
Angle Coeffs # zero
1 110.1
2 111
3 120
4 108.5
Atoms # full
10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 0 0 0
16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 0 0 0
17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 0 0 0
1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0
21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0
25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0
26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0
27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0
28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0
29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0
Velocities
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
Bonds
1 5 1 2
2 3 1 3
3 2 3 4
4 2 3 5
5 1 3 6
6 3 6 8
7 4 6 7
8 5 8 9
9 3 8 10
10 2 10 11
11 1 10 12
12 1 10 16
13 2 12 13
14 2 12 14
15 2 12 15
16 4 16 17
17 5 18 19
18 5 18 20
19 5 21 22
20 5 21 23
21 5 24 25
22 5 24 26
23 5 27 28
24 5 27 29
Angles
1 4 2 1 3
2 4 1 3 5
3 4 1 3 4
4 4 1 3 6
5 4 4 3 5
6 2 5 3 6
7 2 4 3 6
8 3 3 6 7
9 3 3 6 8
10 3 7 6 8
11 2 6 8 9
12 2 9 8 10
13 3 6 8 10
14 2 8 10 11
15 3 8 10 16
16 2 11 10 12
17 1 12 10 16
18 1 8 10 12
19 2 11 10 16
20 2 10 12 15
21 2 10 12 14
22 2 10 12 13
23 4 13 12 15
24 4 13 12 14
25 4 14 12 15
26 4 10 16 17
27 1 19 18 20
28 1 22 21 23
29 1 25 24 26
30 1 28 27 29
Dihedrals
1 2 2 1 3 6
2 2 2 1 3 4
3 3 2 1 3 5
4 1 1 3 6 8
5 1 1 3 6 7
6 5 4 3 6 8
7 5 4 3 6 7
8 5 5 3 6 8
9 5 5 3 6 7
10 4 3 6 8 9
11 3 3 6 8 10
12 3 7 6 8 9
13 4 7 6 8 10
14 2 6 8 10 12
15 2 6 8 10 16
16 2 6 8 10 11
17 2 9 8 10 12
18 4 9 8 10 16
19 5 9 8 10 11
20 5 8 10 12 13
21 1 8 10 12 14
22 5 8 10 12 15
23 4 8 10 16 17
24 5 11 10 12 13
25 5 11 10 12 14
26 5 11 10 12 15
27 2 11 10 16 17
28 2 12 10 16 17
29 5 16 10 12 13
30 5 16 10 12 14
31 5 16 10 12 15
Impropers
1 1 6 3 8 7
2 2 8 6 10 9

25
unittest/c-library/in.fourmol Normal file
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@ -0,0 +1,25 @@
variable units index real
variable input_dir index .
variable data_file index ${input_dir}/data.fourmol
variable pair_style index 'zero 8.0'
variable bond_style index zero
variable angle_style index zero
variable dihedral_style index zero
variable improper_style index zero
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.1
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
read_data ${data_file}
dihedral_coeff *
improper_coeff *

121
unittest/c-library/test_library_commands.cpp Normal file
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// unit tests for issuing command to a LAMMPS instance through the library interface
#include "lammps.h"
#include "library.h"
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
using ::testing::HasSubstr;
using ::testing::StartsWith;
const char *demo_input[] = {"region box block 0 $x 0 2 0 2", "create_box 1 box",
"create_atoms 1 single 1.0 1.0 ${zpos}"};
const char *cont_input[] = {"create_atoms 1 single &", "0.2 0.1 0.1"};
class LibraryCommands : public ::testing::Test {
protected:
void *lmp;
LibraryCommands(){};
~LibraryCommands() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite",
"-var", "x", "2", "-var", "zpos", "1.5"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST_F(LibraryCommands, from_file)
{
FILE *fp;
const char demo_file[] = "in.test";
const char cont_file[] = "in.cont";
fp = fopen(demo_file, "w");
for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) {
fputs(demo_input[i], fp);
fputc('\n', fp);
}
fclose(fp);
fp = fopen(cont_file, "w");
for (unsigned int i = 0; i < sizeof(cont_input) / sizeof(char *); ++i) {
fputs(cont_input[i], fp);
fputc('\n', fp);
}
fclose(fp);
EXPECT_EQ(lammps_get_natoms(lmp), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, demo_file);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 1);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, cont_file);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 2);
unlink(demo_file);
unlink(cont_file);
};
TEST_F(LibraryCommands, from_line)
{
EXPECT_EQ(lammps_get_natoms(lmp), 0);
if (!verbose) ::testing::internal::CaptureStdout();
for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) {
lammps_command(lmp, demo_input[i]);
}
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 1);
};
TEST_F(LibraryCommands, from_list)
{
EXPECT_EQ(lammps_get_natoms(lmp), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_commands_list(lmp, sizeof(demo_input) / sizeof(char *), demo_input);
lammps_commands_list(lmp, sizeof(cont_input) / sizeof(char *), cont_input);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 2);
};
TEST_F(LibraryCommands, from_string)
{
std::string cmds("");
for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) {
cmds += demo_input[i];
cmds += "\n";
}
for (unsigned int i = 0; i < sizeof(cont_input) / sizeof(char *); ++i) {
cmds += cont_input[i];
cmds += "\n";
}
EXPECT_EQ(lammps_get_natoms(lmp), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_commands_string(lmp, cmds.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 2);
};

224
unittest/c-library/test_library_config.cpp Normal file
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// unit tests for checking LAMMPS configuration settings through the library interface
#include "lammps.h"
#include "library.h"
#include "timer.h"
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
using ::testing::HasSubstr;
using ::testing::StartsWith;
using ::testing::StrEq;
class LibraryConfig : public ::testing::Test {
protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
LibraryConfig(){};
~LibraryConfig() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite",
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
lammps_command(lmp, "fix charge all property/atom q ghost yes");
lammps_command(lmp, "region box block 0 1 0 1 0 1");
lammps_command(lmp, "create_box 1 box");
lammps_command(lmp, "group none empty");
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST(LAMMPSConfig, package_count)
{
EXPECT_EQ(lammps_config_package_count(), NUM_LAMMPS_PACKAGES);
};
TEST(LAMMPSConfig, has_package)
{
EXPECT_EQ(lammps_config_has_package("MANYBODY"), LAMMPS_HAS_MANYBODY);
};
TEST(LAMMPSConfig, package_name)
{
char buf[128];
int numpkgs = lammps_config_package_count();
if (numpkgs > 0) {
EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
EXPECT_EQ(lammps_config_package_name(numpkgs + 10, buf, 128), 0);
EXPECT_THAT(buf, StrEq(""));
} else {
EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
EXPECT_THAT(buf, StrEq(""));
}
};
TEST_F(LibraryConfig, has_style)
{
EXPECT_EQ(lammps_has_style(lmp, "atom", "atomic"), 1);
EXPECT_EQ(lammps_has_style(lmp, "compute", "temp"), 1);
EXPECT_EQ(lammps_has_style(lmp, "fix", "nve"), 1);
EXPECT_EQ(lammps_has_style(lmp, "pair", "lj/cut"), 1);
EXPECT_EQ(lammps_has_style(lmp, "bond", "zero"), 1);
EXPECT_EQ(lammps_has_style(lmp, "dump", "custom"), 1);
EXPECT_EQ(lammps_has_style(lmp, "region", "sphere"), 1);
EXPECT_EQ(lammps_has_style(lmp, "xxxxx", "lj/cut"), 0);
EXPECT_EQ(lammps_has_style(lmp, "pair", "xxxxxx"), 0);
#if LAMMPS_HAS_MANYBODY
EXPECT_EQ(lammps_has_style(lmp, "pair", "sw"), 1);
#else
EXPECT_EQ(lammps_has_style(lmp, "pair", "sw"), 0);
#endif
};
TEST_F(LibraryConfig, style_count)
{
EXPECT_GT(lammps_style_count(lmp, "atom"), 1);
EXPECT_GT(lammps_style_count(lmp, "bond"), 1);
EXPECT_GT(lammps_style_count(lmp, "angle"), 1);
EXPECT_GT(lammps_style_count(lmp, "dihedral"), 1);
EXPECT_GT(lammps_style_count(lmp, "improper"), 1);
EXPECT_GT(lammps_style_count(lmp, "pair"), 1);
EXPECT_GT(lammps_style_count(lmp, "kspace"), 1);
EXPECT_GT(lammps_style_count(lmp, "compute"), 1);
EXPECT_GT(lammps_style_count(lmp, "fix"), 1);
EXPECT_GT(lammps_style_count(lmp, "region"), 1);
EXPECT_GT(lammps_style_count(lmp, "dump"), 1);
EXPECT_GT(lammps_style_count(lmp, "integrate"), 1);
EXPECT_GT(lammps_style_count(lmp, "minimize"), 1);
};
TEST_F(LibraryConfig, style_name)
{
char buf[128];
int numstyles = lammps_style_count(lmp, "atom");
EXPECT_EQ(lammps_style_name(lmp, "atom", 0, buf, 128), 1);
EXPECT_EQ(lammps_style_name(lmp, "atom", numstyles + 10, buf, 128), 0);
EXPECT_THAT(buf, StrEq(""));
};
TEST_F(LibraryConfig, has_id)
{
EXPECT_EQ(lammps_has_id(lmp, "compute", "thermo_temp"), 1);
EXPECT_EQ(lammps_has_id(lmp, "compute", "thermo_press"), 1);
EXPECT_EQ(lammps_has_id(lmp, "compute", "thermo_pe"), 1);
EXPECT_EQ(lammps_has_id(lmp, "dump", "xxx"), 0);
EXPECT_EQ(lammps_has_id(lmp, "fix", "charge"), 1);
EXPECT_EQ(lammps_has_id(lmp, "fix", "xxx"), 0);
EXPECT_EQ(lammps_has_id(lmp, "group", "all"), 1);
EXPECT_EQ(lammps_has_id(lmp, "group", "none"), 1);
EXPECT_EQ(lammps_has_id(lmp, "group", "xxx"), 0);
EXPECT_EQ(lammps_has_id(lmp, "molecule", "xxx"), 0);
EXPECT_EQ(lammps_has_id(lmp, "region", "box"), 1);
EXPECT_EQ(lammps_has_id(lmp, "region", "xxx"), 0);
EXPECT_EQ(lammps_has_id(lmp, "variable", "input_dir"), 1);
EXPECT_EQ(lammps_has_id(lmp, "variable", "xxx"), 0);
};
TEST_F(LibraryConfig, id_count)
{
EXPECT_EQ(lammps_id_count(lmp, "compute"), 3);
EXPECT_EQ(lammps_id_count(lmp, "dump"), 0);
EXPECT_EQ(lammps_id_count(lmp, "fix"), 1);
EXPECT_EQ(lammps_id_count(lmp, "group"), 2);
EXPECT_EQ(lammps_id_count(lmp, "molecule"), 0);
EXPECT_EQ(lammps_id_count(lmp, "region"), 1);
EXPECT_EQ(lammps_id_count(lmp, "variable"), 1);
};
TEST_F(LibraryConfig, id_name)
{
const int bufsize = 128;
char buf[bufsize];
EXPECT_EQ(lammps_id_name(lmp, "compute", 2, buf, bufsize), 1);
EXPECT_THAT(buf, StrEq("thermo_pe"));
EXPECT_EQ(lammps_id_name(lmp, "compute", 10, buf, bufsize), 0);
EXPECT_THAT(buf, StrEq(""));
EXPECT_EQ(lammps_id_name(lmp, "fix", 0, buf, bufsize), 1);
EXPECT_THAT(buf, StrEq("charge"));
EXPECT_EQ(lammps_id_name(lmp, "fix", 10, buf, bufsize), 0);
EXPECT_THAT(buf, StrEq(""));
EXPECT_EQ(lammps_id_name(lmp, "group", 0, buf, bufsize), 1);
EXPECT_THAT(buf, StrEq("all"));
EXPECT_EQ(lammps_id_name(lmp, "group", 1, buf, bufsize), 1);
EXPECT_THAT(buf, StrEq("none"));
EXPECT_EQ(lammps_id_name(lmp, "group", 10, buf, bufsize), 0);
EXPECT_THAT(buf, StrEq(""));
EXPECT_EQ(lammps_id_name(lmp, "region", 0, buf, bufsize), 1);
EXPECT_THAT(buf, StrEq("box"));
EXPECT_EQ(lammps_id_name(lmp, "region", 10, buf, bufsize), 0);
EXPECT_THAT(buf, StrEq(""));
EXPECT_EQ(lammps_id_name(lmp, "variable", 0, buf, bufsize), 1);
EXPECT_THAT(buf, StrEq("input_dir"));
EXPECT_EQ(lammps_id_name(lmp, "variable", 10, buf, bufsize), 0);
EXPECT_THAT(buf, StrEq(""));
};
TEST_F(LibraryConfig, is_running)
{
EXPECT_EQ(lammps_is_running(lmp), 0);
}
TEST_F(LibraryConfig, force_timeout)
{
LAMMPS_NS::Timer *timer = ((LAMMPS_NS::LAMMPS *)lmp)->timer;
EXPECT_EQ(timer->is_timeout(), false);
lammps_force_timeout(lmp);
EXPECT_EQ(timer->is_timeout(), true);
}
TEST(LAMMPSConfig, exceptions)
{
EXPECT_EQ(lammps_config_has_exceptions(), LAMMPS_HAS_EXCEPTIONS);
};
TEST(LAMMPSConfig, mpi_support)
{
EXPECT_EQ(lammps_config_has_mpi_support(), LAMMPS_HAS_MPI);
};
TEST(LAMMPSConfig, png_support)
{
EXPECT_EQ(lammps_config_has_png_support(), LAMMPS_HAS_PNG);
};
TEST(LAMMPSConfig, jpeg_support)
{
EXPECT_EQ(lammps_config_has_jpeg_support(), LAMMPS_HAS_JPEG);
};
TEST(LAMMPSConfig, gzip_support)
{
EXPECT_EQ(lammps_config_has_gzip_support(), LAMMPS_HAS_GZIP);
};
TEST(LAMMPSConfig, ffmpeg_support)
{
EXPECT_EQ(lammps_config_has_ffmpeg_support(), LAMMPS_HAS_FFMPEG);
};

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// unit tests creating LAMMPS instances via the library interface
#include "lammps.h"
#include "library.h"
#include <cstdio> // for stdin, stdout
#include <mpi.h>
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
using ::testing::HasSubstr;
using ::testing::StartsWith;
TEST(lammps_open, null_args)
{
::testing::internal::CaptureStdout();
void *handle = lammps_open(0, NULL, MPI_COMM_WORLD, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
int mpi_init = 0;
MPI_Initialized(&mpi_init);
EXPECT_GT(mpi_init, 0);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_NE(lmp->citeme, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open, with_args)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
// MPI is already initialized
MPI_Comm mycomm;
MPI_Comm_split(MPI_COMM_WORLD, 0, 1, &mycomm);
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open(argc, argv, mycomm, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
// MPI STUBS uses no real communicators
#if !defined(MPI_STUBS)
EXPECT_NE(lmp->world, MPI_COMM_WORLD);
#endif
EXPECT_EQ(lmp->world, mycomm);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->kokkos, nullptr);
EXPECT_EQ(lmp->atomKK, nullptr);
EXPECT_EQ(lmp->memoryKK, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open, with_kokkos)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
const char *args[] = {"liblammps", "-k", "on", "t", "2", "-sf", "kk", "-log", "none"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open(argc, argv, MPI_COMM_WORLD, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
EXPECT_EQ(lmp->num_package, 0);
EXPECT_NE(lmp->kokkos, nullptr);
EXPECT_NE(lmp->atomKK, nullptr);
EXPECT_NE(lmp->memoryKK, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open_no_mpi, no_screen)
{
const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.c_str(), "");
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->suffix_enable, 0);
EXPECT_STREQ(lmp->exename, "liblammps");
EXPECT_EQ(lmp->num_package, 0);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.c_str(), "");
}
TEST(lammps_open_no_mpi, with_omp)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no",
"-sf", "omp", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->suffix_enable, 1);
EXPECT_STREQ(lmp->suffix, "omp");
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "liblammps");
EXPECT_EQ(lmp->num_package, 1);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open_fortran, no_args)
{
// MPI is already initialized
MPI_Comm mycomm;
MPI_Comm_split(MPI_COMM_WORLD, 0, 1, &mycomm);
int fcomm = MPI_Comm_c2f(mycomm);
::testing::internal::CaptureStdout();
void *handle = lammps_open_fortran(0, NULL, fcomm);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
LAMMPS_NS::LAMMPS *lmp = (LAMMPS_NS::LAMMPS *)handle;
// MPI STUBS uses no real communicators
#if !defined(MPI_STUBS)
EXPECT_NE(lmp->world, MPI_COMM_WORLD);
#endif
EXPECT_EQ(lmp->world, mycomm);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_NE(lmp->logfile, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}

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// unit tests for checking and changing simulation properties through the library interface
#include "lammps.h"
#include "library.h"
#include "lmptype.h"
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
using ::testing::HasSubstr;
using ::testing::StartsWith;
using ::testing::StrEq;
using ::LAMMPS_NS::tagint;
class LibraryProperties : public ::testing::Test {
protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
LibraryProperties(){};
~LibraryProperties() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none",
"-echo", "screen", "-nocite",
"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER)};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST_F(LibraryProperties, version)
{
EXPECT_LT(20200917, lammps_version(lmp));
};
TEST_F(LibraryProperties, memory_usage)
{
double meminfo[3];
lammps_memory_usage(lmp, meminfo);
EXPECT_GT(meminfo[0], 0.0);
#if defined(__linux__) || defined(_WIN32)
EXPECT_GE(meminfo[1], 0.0);
#endif
EXPECT_GT(meminfo[2], 0.0);
};
TEST_F(LibraryProperties, get_mpi_comm)
{
int f_comm = lammps_get_mpi_comm(lmp);
if (lammps_config_has_mpi_support())
EXPECT_GE(f_comm, 0);
else
EXPECT_EQ(f_comm, -1);
};
TEST_F(LibraryProperties, natoms)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_natoms(lmp), 29);
};
TEST_F(LibraryProperties, thermo)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_get_thermo(lmp, "step"), 2);
EXPECT_EQ(lammps_get_thermo(lmp, "atoms"), 29);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
};
TEST_F(LibraryProperties, box)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
double boxlo[3], boxhi[3], xy, yz, xz;
int pflags[3], boxflag;
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
EXPECT_DOUBLE_EQ(xy, 0.0);
EXPECT_DOUBLE_EQ(yz, 0.0);
EXPECT_DOUBLE_EQ(xz, 0.0);
EXPECT_EQ(pflags[0], 1);
EXPECT_EQ(pflags[1], 1);
EXPECT_EQ(pflags[2], 1);
EXPECT_EQ(boxflag, 0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all boundary p p f triclinic xy final 0.5");
lammps_command(lmp, "fix box all box/relax x 0.0 y 0.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
EXPECT_DOUBLE_EQ(xy, 0.5);
EXPECT_DOUBLE_EQ(yz, 0.0);
EXPECT_DOUBLE_EQ(xz, 0.0);
EXPECT_EQ(pflags[0], 1);
EXPECT_EQ(pflags[1], 1);
EXPECT_EQ(pflags[2], 0);
EXPECT_EQ(boxflag, 1);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellbeta"), 90.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 88.090847567003621);
boxlo[0] = -6.1;
boxhi[1] = 7.3;
xy = 0.1;
lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
EXPECT_DOUBLE_EQ(boxhi[1], 7.3);
EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
EXPECT_DOUBLE_EQ(xy, 0.1);
EXPECT_DOUBLE_EQ(yz, 0.0);
EXPECT_DOUBLE_EQ(xz, 0.0);
EXPECT_EQ(pflags[0], 1);
EXPECT_EQ(pflags[1], 1);
EXPECT_EQ(pflags[2], 0);
EXPECT_EQ(boxflag, 1);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3390.3580784497199);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 89.61785205109274);
};
TEST_F(LibraryProperties, setting)
{
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
#endif
#if defined(LAMMPS_BIGBIG)
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
#else
EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 4);
EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 4);
#endif
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 2);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "UNKNOWN"), -1);
if (lammps_has_style(lmp, "atom", "full")) {
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 3);
EXPECT_EQ(lammps_extract_setting(lmp, "nlocal"), 29);
EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all triclinic");
lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 1);
}
};
TEST_F(LibraryProperties, global)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_file(lmp, input.c_str());
lammps_command(lmp, "run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
LAMMPS_NS::bigint *b_ptr;
char *c_ptr;
double *d_ptr;
int *i_ptr;
EXPECT_EQ(lammps_extract_global(lmp, "UNKNOWN"), nullptr);
c_ptr = (char *)lammps_extract_global(lmp, "units");
EXPECT_THAT(c_ptr, StrEq("real"));
b_ptr = (LAMMPS_NS::bigint *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
int dtype = lammps_extract_global_datatype(lmp, "dt");
EXPECT_EQ(dtype, LAMMPS_DOUBLE);
};
class AtomProperties : public ::testing::Test {
protected:
void *lmp;
AtomProperties(){};
~AtomProperties() override{};
void SetUp() override
{
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
lmp = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_THAT(output, StartsWith("LAMMPS ("));
::testing::internal::CaptureStdout();
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_command(lmp, "mass 1 3.0");
lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
void TearDown() override
{
::testing::internal::CaptureStdout();
lammps_close(lmp);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
lmp = nullptr;
}
};
TEST_F(AtomProperties, invalid)
{
ASSERT_EQ(lammps_extract_atom(lmp, "UNKNOWN"), nullptr);
}
TEST_F(AtomProperties, mass)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
double *mass = (double *)lammps_extract_atom(lmp, "mass");
ASSERT_NE(mass, nullptr);
ASSERT_DOUBLE_EQ(mass[1], 3.0);
}
TEST_F(AtomProperties, id)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
tagint *id = (tagint *)lammps_extract_atom(lmp, "id");
ASSERT_NE(id, nullptr);
ASSERT_EQ(id[0], 1);
ASSERT_EQ(id[1], 2);
}
TEST_F(AtomProperties, type)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "type"), LAMMPS_INT);
int *type = (int *)lammps_extract_atom(lmp, "type");
ASSERT_NE(type, nullptr);
ASSERT_EQ(type[0], 1);
ASSERT_EQ(type[1], 1);
}
TEST_F(AtomProperties, position)
{
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D);
double **x = (double **)lammps_extract_atom(lmp, "x");
ASSERT_NE(x, nullptr);
EXPECT_DOUBLE_EQ(x[0][0], 1.0);
EXPECT_DOUBLE_EQ(x[0][1], 1.0);
EXPECT_DOUBLE_EQ(x[0][2], 1.5);
EXPECT_DOUBLE_EQ(x[1][0], 0.2);
EXPECT_DOUBLE_EQ(x[1][1], 0.1);
EXPECT_DOUBLE_EQ(x[1][2], 0.1);
}

59
unittest/c-library/test_main.cpp Normal file
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@ -0,0 +1,59 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "test_main.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <iostream>
#include <mpi.h>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (argc < 1) {
return 1;
}
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
int iarg = 1;
while (iarg < argc) {
if (strcmp(argv[iarg], "-v") == 0) {
verbose = true;
++iarg;
} else {
std::cerr << "unknown option: " << argv[iarg] << "\n\n";
MPI_Finalize();
return 1;
}
}
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}

33
unittest/c-library/test_main.h Normal file
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@ -0,0 +1,33 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef TEST_MAIN_H
#define TEST_MAIN_H
extern bool verbose;
#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps) \
do { \
const double diff = fabs(val1 - val2); \
const double div = std::min(fabs(val1), fabs(val2)); \
const double err = (div == 0.0) ? diff : diff / div; \
EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \
} while (0);
#endif
#if defined _WIN32
static const char PATH_SEP = '\\';
#else
static const char PATH_SEP = '/';
#endif

16
unittest/commands/test_lattice_region.cpp
View File

@ -105,6 +105,7 @@ TEST_F(LatticeRegionTest, lattice_none)
lmp->input->one("units lj");
lmp->input->one("lattice none 1.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->xlattice, 1.0);
ASSERT_EQ(lattice->ylattice, 1.0);
ASSERT_EQ(lattice->zlattice, 1.0);
@ -170,6 +171,7 @@ TEST_F(LatticeRegionTest, lattice_sc)
lmp->input->one("units lj");
lmp->input->one("lattice sc 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
lattice = lmp->domain->lattice;
ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
@ -577,8 +579,6 @@ TEST_F(LatticeRegionTest, region_cone)
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 42);
}
@ -591,8 +591,6 @@ TEST_F(LatticeRegionTest, region_cylinder)
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 114);
}
@ -605,8 +603,6 @@ TEST_F(LatticeRegionTest, region_prism)
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 1);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 16);
}
@ -619,8 +615,6 @@ TEST_F(LatticeRegionTest, region_sphere)
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 14);
}
@ -635,8 +629,6 @@ TEST_F(LatticeRegionTest, region_union)
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 67);
}
@ -651,8 +643,6 @@ TEST_F(LatticeRegionTest, region_intersect)
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 21);
}
@ -669,8 +659,6 @@ TEST_F(LatticeRegionTest, region_plane)
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 16);
}

26
unittest/commands/test_simple_commands.cpp
View File

@ -312,6 +312,32 @@ TEST_F(SimpleCommandsTest, Units)
TEST_FAILURE(".*ERROR: Illegal units command.*", lmp->input->one("units unknown"););
}
TEST_F(SimpleCommandsTest, Shell)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("shell putenv TEST_VARIABLE=simpletest");
if (!verbose) ::testing::internal::GetCapturedStdout();
char * test_var = getenv("TEST_VARIABLE");
ASSERT_NE(test_var, nullptr);
ASSERT_THAT(test_var, StrEq("simpletest"));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("shell putenv TEST_VARIABLE=simpletest");
lmp->input->one("shell putenv TEST_VARIABLE2=simpletest2 OTHER_VARIABLE=2");
if (!verbose) ::testing::internal::GetCapturedStdout();
char * test_var2 = getenv("TEST_VARIABLE2");
char * other_var = getenv("OTHER_VARIABLE");
ASSERT_NE(test_var2, nullptr);
ASSERT_THAT(test_var2, StrEq("simpletest2"));
ASSERT_NE(other_var, nullptr);
ASSERT_THAT(other_var, StrEq("2"));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)

8
unittest/cplusplus/CMakeLists.txt Normal file
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@ -0,0 +1,8 @@
add_executable(test_lammps_class test_lammps_class.cpp)
target_link_libraries(test_lammps_class PRIVATE lammps GTest::GMockMain GTest::GTest GTest::GMock)
add_test(LammpsClass test_lammps_class)
add_executable(test_input_class test_input_class.cpp)
target_link_libraries(test_input_class PRIVATE lammps GTest::GTest GTest::GTestMain)
add_test(InputClass test_input_class)

114
unittest/cplusplus/test_input_class.cpp Normal file
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@ -0,0 +1,114 @@
// unit tests for issuing command to a LAMMPS instance through the Input class
#include "lammps.h"
#include "input.h"
#include "atom.h"
#include "memory.h"
#include <mpi.h>
#include <string>
#include <cstring>
#include "gtest/gtest.h"
const char *demo_input[] = {
"region box block 0 $x 0 2 0 2",
"create_box 1 box",
"create_atoms 1 single 1.0 1.0 ${zpos}" };
const char *cont_input[] = {
"create_atoms 1 single &",
"0.2 0.1 0.1" };
namespace LAMMPS_NS
{
class Input_commands : public ::testing::Test
{
protected:
LAMMPS *lmp;
Input_commands() {
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc,&argv);
}
~Input_commands() override {}
void SetUp() override {
const char *args[] = {"LAMMPS_test",
"-log", "none",
"-echo", "screen",
"-nocite",
"-var", "zpos", "1.5",
"-var","x","2"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0,8).c_str(), "LAMMPS (");
}
void TearDown() override {
::testing::internal::CaptureStdout();
delete lmp;
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0,16).c_str(), "Total wall time:");
lmp = nullptr;
}
};
TEST_F(Input_commands, from_file) {
FILE *fp;
const char demo_file[] = "in.test";
const char cont_file[] = "in.cont";
fp = fopen(demo_file,"w");
for (unsigned int i=0; i < sizeof(demo_input)/sizeof(char *); ++i) {
fputs(demo_input[i],fp);
fputc('\n',fp);
}
fclose(fp);
fp = fopen(cont_file,"w");
for (unsigned int i=0; i < sizeof(cont_input)/sizeof(char *); ++i) {
fputs(cont_input[i],fp);
fputc('\n',fp);
}
fclose(fp);
EXPECT_EQ(lmp->atom->natoms,0);
lmp->input->file(demo_file);
lmp->input->file(cont_file);
EXPECT_EQ(lmp->atom->natoms,2);
unlink(demo_file);
unlink(cont_file);
};
TEST_F(Input_commands, from_line) {
EXPECT_EQ(lmp->atom->natoms,0);
for (unsigned int i=0; i < sizeof(demo_input)/sizeof(char *); ++i) {
lmp->input->one(demo_input[i]);
}
EXPECT_EQ(lmp->atom->natoms,1);
};
TEST_F(Input_commands, substitute) {
char *string,*scratch;
int nstring=100,nscratch=100;
lmp->memory->create(string,nstring,"test:string");
lmp->memory->create(scratch,nscratch,"test:scratch");
strcpy(string,demo_input[0]);
lmp->input->substitute(string,scratch,nstring,nscratch,0);
EXPECT_STREQ(string,"region box block 0 2 0 2 0 2");
strcpy(string,demo_input[2]);
lmp->input->substitute(string,scratch,nstring,nscratch,0);
EXPECT_STREQ(string,"create_atoms 1 single 1.0 1.0 1.5");
lmp->memory->destroy(string);
lmp->memory->destroy(scratch);
};
}

351
unittest/cplusplus/test_lammps_class.cpp Normal file
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@ -0,0 +1,351 @@
// unit tests for the LAMMPS base class
#include "lammps.h"
#include <mpi.h>
#include <cstdio> // for stdin, stdout
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
using ::testing::StartsWith;
namespace LAMMPS_NS
{
// test fixture for regular tests
class LAMMPS_plain : public ::testing::Test {
protected:
LAMMPS *lmp;
LAMMPS_plain() : lmp(nullptr) {
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc,&argv);
}
~LAMMPS_plain() override {
lmp = nullptr;
}
void SetUp() override {
const char *args[] = {"LAMMPS_test",
"-log", "none",
"-echo", "both",
"-nocite"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override {
::testing::internal::CaptureStdout();
delete lmp;
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("Total wall time:"));
}
};
TEST_F(LAMMPS_plain, InitMembers)
{
EXPECT_NE(lmp->memory, nullptr);
EXPECT_NE(lmp->error, nullptr);
EXPECT_NE(lmp->universe, nullptr);
EXPECT_NE(lmp->input, nullptr);
EXPECT_NE(lmp->atom, nullptr);
EXPECT_NE(lmp->update, nullptr);
EXPECT_NE(lmp->neighbor, nullptr);
EXPECT_NE(lmp->comm, nullptr);
EXPECT_NE(lmp->domain, nullptr);
EXPECT_NE(lmp->force, nullptr);
EXPECT_NE(lmp->modify, nullptr);
EXPECT_NE(lmp->group, nullptr);
EXPECT_NE(lmp->output, nullptr);
EXPECT_NE(lmp->timer, nullptr);
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_GE(lmp->initclock, 0.0);
EXPECT_EQ(lmp->suffix_enable, 0);
EXPECT_EQ(lmp->suffix, nullptr);
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "LAMMPS_test");
EXPECT_EQ(lmp->num_package, 0);
EXPECT_EQ(lmp->clientserver, 0);
EXPECT_EQ(lmp->kokkos, nullptr);
EXPECT_EQ(lmp->atomKK, nullptr);
EXPECT_EQ(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
if (LAMMPS::has_git_info) {
EXPECT_STRNE(LAMMPS::git_commit,"");
EXPECT_STRNE(LAMMPS::git_branch,"");
EXPECT_STRNE(LAMMPS::git_descriptor,"");
} else {
EXPECT_STREQ(LAMMPS::git_commit,"(unknown)");
EXPECT_STREQ(LAMMPS::git_branch,"(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor,"(unknown)");
}
}
TEST_F(LAMMPS_plain, TestStyles)
{
// skip tests if base class is not available
if (lmp == nullptr) return;
const char *found;
const char *atom_styles[] = {
"atomic", "body", "charge", "ellipsoid", "hybrid",
"line", "sphere", "tri", NULL };
for (int i = 0; atom_styles[i] != NULL; ++i) {
found = lmp->match_style("atom",atom_styles[i]);
EXPECT_STREQ(found, NULL);
}
const char *molecule_atom_styles[] = {
"angle", "bond", "full", "molecular", "template", NULL };
for (int i = 0; molecule_atom_styles[i] != NULL; ++i) {
found = lmp->match_style("atom",molecule_atom_styles[i]);
EXPECT_STREQ(found, "MOLECULE");
}
const char *kokkos_atom_styles[] = {
"angle/kk", "bond/kk", "full/kk", "molecular/kk", "hybrid/kk", NULL };
for (int i = 0; kokkos_atom_styles[i] != NULL; ++i) {
found = lmp->match_style("atom",kokkos_atom_styles[i]);
EXPECT_STREQ(found, "KOKKOS");
}
found = lmp->match_style("atom","dipole");
EXPECT_STREQ(found,"DIPOLE");
found = lmp->match_style("atom","peri");
EXPECT_STREQ(found,"PERI");
found = lmp->match_style("atom","spin");
EXPECT_STREQ(found,"SPIN");
found = lmp->match_style("atom","wavepacket");
EXPECT_STREQ(found,"USER-AWPMD");
found = lmp->match_style("atom","dpd");
EXPECT_STREQ(found,"USER-DPD");
found = lmp->match_style("atom","edpd");
EXPECT_STREQ(found,"USER-MESODPD");
found = lmp->match_style("atom","mdpd");
EXPECT_STREQ(found,"USER-MESODPD");
found = lmp->match_style("atom","tdpd");
EXPECT_STREQ(found,"USER-MESODPD");
found = lmp->match_style("atom","spin");
EXPECT_STREQ(found,"SPIN");
found = lmp->match_style("atom","smd");
EXPECT_STREQ(found,"USER-SMD");
found = lmp->match_style("atom","sph");
EXPECT_STREQ(found,"USER-SPH");
found = lmp->match_style("atom","i_don't_exist");
EXPECT_STREQ(found,NULL);
}
// test fixture for OpenMP with 2 threads
class LAMMPS_omp : public ::testing::Test {
protected:
LAMMPS *lmp;
LAMMPS_omp() : lmp(nullptr) {
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc,&argv);
}
~LAMMPS_omp() override {
lmp = nullptr;
}
void SetUp() override {
const char *args[] = {"LAMMPS_test",
"-log", "none",
"-screen", "none",
"-echo", "screen",
"-pk", "omp","2", "neigh", "yes",
"-sf", "omp"
};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
// only run this test fixture with omp suffix if USER-OMP package is installed
if (LAMMPS::is_installed_pkg("USER-OMP"))
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
else GTEST_SKIP();
}
void TearDown() override {
delete lmp;
}
};
TEST_F(LAMMPS_omp, InitMembers)
{
EXPECT_NE(lmp->memory, nullptr);
EXPECT_NE(lmp->error, nullptr);
EXPECT_NE(lmp->universe, nullptr);
EXPECT_NE(lmp->input, nullptr);
EXPECT_NE(lmp->atom, nullptr);
EXPECT_NE(lmp->update, nullptr);
EXPECT_NE(lmp->neighbor, nullptr);
EXPECT_NE(lmp->comm, nullptr);
EXPECT_NE(lmp->domain, nullptr);
EXPECT_NE(lmp->force, nullptr);
EXPECT_NE(lmp->modify, nullptr);
EXPECT_NE(lmp->group, nullptr);
EXPECT_NE(lmp->output, nullptr);
EXPECT_NE(lmp->timer, nullptr);
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_GE(lmp->initclock, 0.0);
EXPECT_EQ(lmp->suffix_enable, 1);
EXPECT_STREQ(lmp->suffix, "omp");
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "LAMMPS_test");
EXPECT_EQ(lmp->num_package, 1);
EXPECT_EQ(lmp->clientserver, 0);
EXPECT_EQ(lmp->kokkos, nullptr);
EXPECT_EQ(lmp->atomKK, nullptr);
EXPECT_EQ(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
if (LAMMPS::has_git_info) {
EXPECT_STRNE(LAMMPS::git_commit,"");
EXPECT_STRNE(LAMMPS::git_branch,"");
EXPECT_STRNE(LAMMPS::git_descriptor,"");
} else {
EXPECT_STREQ(LAMMPS::git_commit,"(unknown)");
EXPECT_STREQ(LAMMPS::git_branch,"(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor,"(unknown)");
}
}
// test fixture for Kokkos tests
class LAMMPS_kokkos : public ::testing::Test {
protected:
LAMMPS *lmp;
LAMMPS_kokkos() : lmp(nullptr) {
const char *args[] = {"LAMMPS_test"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc,&argv);
}
~LAMMPS_kokkos() override {
lmp = nullptr;
}
void SetUp() override {
const char *args[] = {"LAMMPS_test",
"-log", "none",
"-echo", "none",
"-screen", "none",
"-k", "on","t", "2",
"-sf", "kk"
};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
// only run this test fixture with kk suffix if KOKKOS package is installed
// also need to figure out a way to find which parallelizations are enabled
if (LAMMPS::is_installed_pkg("KOKKOS")) {
::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("Kokkos::OpenMP::"));
} else GTEST_SKIP();
}
void TearDown() override {
delete lmp;
}
};
TEST_F(LAMMPS_kokkos, InitMembers)
{
EXPECT_NE(lmp->memory, nullptr);
EXPECT_NE(lmp->error, nullptr);
EXPECT_NE(lmp->universe, nullptr);
EXPECT_NE(lmp->input, nullptr);
EXPECT_NE(lmp->atom, nullptr);
EXPECT_NE(lmp->update, nullptr);
EXPECT_NE(lmp->neighbor, nullptr);
EXPECT_NE(lmp->comm, nullptr);
EXPECT_NE(lmp->domain, nullptr);
EXPECT_NE(lmp->force, nullptr);
EXPECT_NE(lmp->modify, nullptr);
EXPECT_NE(lmp->group, nullptr);
EXPECT_NE(lmp->output, nullptr);
EXPECT_NE(lmp->timer, nullptr);
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_GE(lmp->initclock, 0.0);
EXPECT_EQ(lmp->suffix_enable, 1);
EXPECT_STREQ(lmp->suffix, "kk");
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "LAMMPS_test");
EXPECT_EQ(lmp->num_package, 0);
EXPECT_EQ(lmp->clientserver, 0);
EXPECT_NE(lmp->kokkos, nullptr);
EXPECT_NE(lmp->atomKK, nullptr);
EXPECT_NE(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
if (LAMMPS::has_git_info) {
EXPECT_STRNE(LAMMPS::git_commit,"");
EXPECT_STRNE(LAMMPS::git_branch,"");
EXPECT_STRNE(LAMMPS::git_descriptor,"");
} else {
EXPECT_STREQ(LAMMPS::git_commit,"(unknown)");
EXPECT_STREQ(LAMMPS::git_branch,"(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor,"(unknown)");
}
}
// check help message printing
TEST(LAMMPS_help, HelpMessage) {
const char *args[] = {"LAMMPS_test", "-h"};
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output,
StartsWith("\nLarge-scale Atomic/Molecular Massively Parallel Simulator -"));
delete lmp;
}
}

4
unittest/force-styles/test_angle_style.cpp
View File

@ -236,7 +236,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
YamlWriter writer(outfile);
// lammps_version
writer.emit("lammps_version", lmp->universe->version);
writer.emit("lammps_version", lmp->version);
// date_generated
std::time_t now = time(NULL);
@ -763,7 +763,7 @@ TEST(AngleStyle, single)
// gather some information and skip if unsupported
int nangletypes = lmp->atom->nangletypes;
int molecular = lmp->atom->molecular;
if (molecular != 1) {
if (molecular != Atom::MOLECULAR) {
std::cerr << "Only simple molecular atom styles are supported\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);

4
unittest/force-styles/test_bond_style.cpp
View File

@ -236,7 +236,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
YamlWriter writer(outfile);
// lammps_version
writer.emit("lammps_version", lmp->universe->version);
writer.emit("lammps_version", lmp->version);
// date_generated
std::time_t now = time(NULL);
@ -762,7 +762,7 @@ TEST(BondStyle, single)
// gather some information and skip if unsupported
int nbondtypes = lmp->atom->nbondtypes;
int molecular = lmp->atom->molecular;
if (molecular != 1) {
if (molecular != Atom::MOLECULAR) {
std::cerr << "Only simple molecular atom styles are supported\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);

8
unittest/force-styles/test_fix_timestep.cpp
View File

@ -194,7 +194,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
YamlWriter writer(outfile);
// lammps_version
writer.emit("lammps_version", lmp->universe->version);
writer.emit("lammps_version", lmp->version);
// date_generated
std::time_t now = time(NULL);
@ -516,9 +516,11 @@ TEST(FixTimestep, plain)
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
}
// rigid fixes need work to test properly with r-RESPA
// rigid fixes need work to test properly with r-RESPA.
// fix nve/limit cannot work with r-RESPA
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")) {
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")
&& !utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);

23
unittest/force-styles/test_pair_style.cpp
View File

@ -239,7 +239,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
YamlWriter writer(outfile);
// lammps_version
writer.emit("lammps_version", lmp->universe->version);
writer.emit("lammps_version", lmp->version);
// date_generated
std::time_t now = time(NULL);
@ -651,6 +651,14 @@ TEST(PairStyle, omp)
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
if (utils::strmatch(test_config.pair_style, "^dpd")) {
std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
GTEST_SKIP();
}
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
@ -823,11 +831,11 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
if (test_config.pair_style == "rebo") {
if ((test_config.pair_style == "rebo") || utils::strmatch(test_config.pair_style, "^dpd")) {
std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
std::cerr << "Skipping pair style rebo/intel\n";
GTEST_SKIP();
}
@ -1074,7 +1082,7 @@ TEST(PairStyle, single)
// gather some information and skip if unsupported
int ntypes = lmp->atom->ntypes;
int molecular = lmp->atom->molecular;
if (molecular > 1) {
if (molecular > Atom::MOLECULAR) {
std::cerr << "Only atomic and simple molecular atom styles are supported\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -1105,6 +1113,7 @@ TEST(PairStyle, single)
// Pair styles colloid and yukawa/colloid are also not compatible with this single tester
if ((test_config.pair_style.substr(0, 7) == "colloid") ||
(test_config.pair_style.substr(0, 14) == "yukawa/colloid") ||
(test_config.pair_style.substr(0, 3) == "dpd") ||
(test_config.pair_style.substr(0, 3) == "eam") ||
((test_config.pair_style.substr(0, 6) == "hybrid") &&
(test_config.pair_style.find("eam") != std::string::npos))) {
@ -1137,7 +1146,7 @@ TEST(PairStyle, single)
command("boundary p p p");
command("newton ${newton_pair} ${newton_bond}");
if (molecular) {
if (molecular == Atom::MOLECULAR) {
command("special_bonds lj/coul "
"${bond_factor} ${angle_factor} ${dihedral_factor}");
}
@ -1146,7 +1155,7 @@ TEST(PairStyle, single)
command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
auto cmd = fmt::format("create_box {} box", ntypes);
if (molecular) {
if (molecular == Atom::MOLECULAR) {
cmd += " bond/types 1"
" extra/bond/per/atom 1"
" extra/special/per/atom 1";
@ -1172,7 +1181,7 @@ TEST(PairStyle, single)
command("set atom 2 mol 2");
command("special_bonds lj/coul 1.0 1.0 1.0");
if (molecular) {
if (molecular == Atom::MOLECULAR) {
command("create_bonds single/bond 1 1 2");
command("bond_style zero");
command("bond_coeff 1 2.0");

68
unittest/force-styles/tests/angle-charmm.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 5e-13
prerequisites: ! |
atom full
angle charmm
@ -50,37 +50,37 @@ init_forces: ! |2
27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
run_energy: 69.5038576349246
run_energy: 85.0418773515778
run_stress: ! |2-
1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00
1.8012121267556859e+02 -4.6946144659715401e+00 1.1788231937577407e+02 1.3413231562226755e+02 9.2660175182735685e+01 2.3291837947470942e+01
run_forces: ! |2
1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01
4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01
5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01
6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01
7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01
8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01
9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01
10 1.7068495816883917e+01 1.3277171419237666e+01 -3.6716828531348568e+01
11 -2.0022241908167199e+01 -4.3872495528933699e+00 8.3275988802544596e+00
12 -7.7453219525172825e+00 -1.8894522494274831e+01 9.0662328749664240e+00
13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01
15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01
16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00
17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00
18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01
22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00
24 6.6099237575914671e-01 -2.5342427128367895e+00 1.4932164263150582e+00
25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01
26 1.6865062125412322e+01 1.1429265814586294e+01 8.9438779776836768e+00
27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
1 3.8118215247385578e+01 9.3158891150979617e+00 -2.2235196779381894e+01
2 4.7446383048075313e+00 5.6766508464956900e+00 -3.6982594464011989e+00
3 3.1149110433173788e+00 -2.9235876910292546e-01 2.0771850131756278e+01
4 -1.9213776668483394e+01 -1.0713679638456888e+01 -1.9827377096781120e+01
5 -1.8462986210023516e+01 -4.0912757647333258e+01 1.6016557702839879e+01
6 2.1320408843036898e+01 5.6489845377932966e+00 -1.6840267466256492e+01
7 -2.5337148538378756e+01 1.9575167714362749e+01 -2.4211425008511085e+01
8 1.0402500234579088e+01 -2.3124673095658373e+01 9.0001704276300842e+01
9 -1.5935169154860102e+01 1.6504102172504812e+01 -4.0325180892868806e-01
10 1.5361132526764665e+01 1.6972436102402419e+01 -5.0009834334305353e+01
11 -2.1009023103269463e+01 -6.7853788579354752e+00 9.3150254065112641e+00
12 -4.1242681396404217e+00 -1.8884325060764713e+01 7.5941409807812175e+00
13 2.6716685384920325e+01 -1.8479210646320460e+01 7.6519504974846377e+00
14 -8.9813963745393934e+00 -5.6081411585049104e+00 -3.4974606169627144e+01
15 -3.9068665424157736e+00 2.5127983108798688e+01 3.1708967596018880e+01
16 -2.8902838051274999e+00 2.5379491745385284e+01 -7.2873773066545091e+00
17 8.2426951926853897e-02 5.9981953123609699e-01 -3.5726011748455146e+00
18 6.2973687099251663e-02 6.3250354487009020e-01 -2.5567134127911926e+00
19 -1.8456670000846625e+01 -1.6104493093882169e+01 -3.3376194263865493e+00
20 1.8393696313747373e+01 1.5471989549012079e+01 5.8943328391777419e+00
21 1.4361256154637871e+00 1.7851691643692806e+00 -5.3662421470650266e+00
22 -2.4004457378745911e+01 -1.1572072140686995e+01 -7.2248711252066702e+00
23 2.2568331763282124e+01 9.7869029763177142e+00 1.2591113272271697e+01
24 -5.1634756740144283e-01 2.0044573777520096e+00 -1.1921659540752660e+00
25 -1.9528421728171214e+01 -1.2408015443757698e+01 -1.0307901340145479e+01
26 2.0044769295572657e+01 1.0403558066005688e+01 1.1500067294220745e+01
27 -1.1702126880387453e-01 9.5304786947607312e-01 -3.2276094262571320e-01
28 -2.1371463893292912e+01 -6.8023506048817319e+00 -1.0118342451922880e+01
29 2.1488485162096786e+01 5.8493027354056588e+00 1.0441103394548593e+01
...

66
unittest/force-styles/tests/angle-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -57,37 +57,37 @@ init_forces: ! |2
27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
run_energy: 34.7710094271953
run_energy: 45.4459195202412
run_stress: ! |2-
8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01
1.0224296939567702e+02 -8.5149951148281033e+01 1.1077450496851872e+01 9.2245165502849829e+01 -3.1084418227269154e+01 5.2366663320491313e-01
run_forces: ! |2
1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01
2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01
3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01
4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01
5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01
6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01
7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00
8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01
9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00
10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01
11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00
12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00
13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01
14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00
15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00
16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00
17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01
18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00
19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00
20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00
21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00
22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01
23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00
24 2.1047126806247407e-01 -1.2182537484601070e+00 6.3301123686955307e-01
25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02
26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01
27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01
28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03
29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01
1 4.6696948163060675e+01 9.5469544165543052e+00 -2.1330948302985508e+01
2 -1.7341210851964273e+00 -1.4128897827282087e+01 -1.1408863992275160e+01
3 -1.0105551089272240e+01 4.2277702428791336e+01 3.9657670069675063e+01
4 -1.6122111935066883e+01 -2.0098532812588481e+01 1.2653235408843411e+01
5 -4.2111565648427224e+01 -4.1283493356078523e+01 -1.7589964848850386e+01
6 5.6633343610296642e+01 -1.3630420678353568e+01 -3.9740642386699271e+01
7 -1.8067962126721181e+01 1.7005582120491120e+01 1.5568169485445109e+00
8 -1.0459403976386902e+01 -1.5611162457913967e+01 8.4226500676174069e+01
9 -1.4631300686651667e+01 1.7116506905325277e+01 3.5366459989463483e+00
10 -9.1067423535925318e+00 2.5083637022662394e+01 -6.6120603070314331e+01
11 -2.0531188000382802e+01 -7.0572039110412836e+00 7.4976926119744087e+00
12 -4.5804053460484440e-01 -6.7408368318088137e+00 -7.3612432437675679e+00
13 3.0256565331949181e+00 7.9773964875310250e+00 -1.1599249084139895e+00
14 1.6325797226942768e+01 -6.0364594808671850e+00 -6.0596304628457736e+00
15 1.2032950547216590e+01 -4.6547008559207024e+00 1.4984306358892226e+01
16 9.4390365741788855e+00 9.1831264349550388e+00 6.8856125869099509e+00
17 -8.2574521858778427e-01 1.0508023955441044e+00 -2.2665944380799952e-01
18 4.1662989783566795e-01 1.4355996853101134e+00 -4.6916036738076876e+00
19 -1.7454972366844239e+00 -2.0016596312326365e+00 1.8125096846165301e+00
20 1.3288673388487560e+00 5.6605994592252307e-01 2.8790939891911576e+00
21 3.7257661846966093e+00 4.0481711597815977e+00 -1.0827752619904448e+01
22 -6.1593135050903065e+00 -3.9305106214838132e+00 3.2463364124342222e+00
23 2.4335473203936973e+00 -1.1766053829778456e-01 7.5814162074702249e+00
24 -7.6007405188534261e-01 4.2086623877720974e+00 -2.2508903613389659e+00
25 -1.2107922910240914e+00 -2.8924997143595577e+00 1.9797185345341334e-01
26 1.9708663429094340e+00 -1.3161626734125400e+00 2.0529185078855527e+00
27 -1.2690270648686752e-01 2.1785298399231308e+00 -6.5914069723159696e-01
28 -7.4337188418354749e-01 -1.2769741286441925e+00 -7.1075298614674390e-02
29 8.7027459067041502e-01 -9.0155571127893830e-01 7.3021599584627139e-01
...

98
unittest/force-styles/tests/angle-class2_p6.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 01:47:32 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -26,68 +26,68 @@ extract: ! ""
natoms: 29
init_energy: 45.6314933281677
init_stress: ! |2-
1.0380655176146684e+02 -8.5598294304262993e+01 1.0547225768036336e+01 9.3533997442530406e+01 -3.0452940351933222e+01 1.6213985364060386e+00
1.0380655176146676e+02 -8.5598294304263064e+01 1.0547225768036466e+01 9.3533997442530364e+01 -3.0452940351933286e+01 1.6213985364060581e+00
init_forces: ! |2
1 4.7202230480286410e+01 9.2446782757168116e+00 -2.1892853730747078e+01
2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01
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2 -1.7062799943363052e+00 -1.3815333539761312e+01 -1.1109218053986531e+01
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4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01
5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01
5 -4.1996775288710346e+01 -4.1451276926607676e+01 -1.7536151963373857e+01
6 5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
7 -1.8054191673295325e+01 1.6982840171711775e+01 1.5587849314106879e+00
8 -1.0524752828621686e+01 -1.5572494690475857e+01 8.4307006012653105e+01
9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
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12 -2.8507497680544613e-01 -6.5761946491161254e+00 -7.8131884119322397e+00
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22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00
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18 4.7908727278798890e-01 1.6800089017685975e+00 -5.5268872325673071e+00
19 -2.0533806022955563e+00 -2.3525963295672470e+00 2.1320669593942201e+00
20 1.5742933295075674e+00 6.7258742779864933e-01 3.3948202731730870e+00
21 3.9487365123920992e+00 4.3175299645965515e+00 -1.1481914586060395e+01
22 -6.5477065825321601e+00 -4.1918674696340856e+00 3.4304242277121375e+00
23 2.5989700701400609e+00 -1.2566249496246562e-01 8.0514903583482571e+00
24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00
25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01
26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00
27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01
28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01
run_energy: 34.7710021802843
run_energy: 45.4458285940593
run_stress: ! |2-
8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01
1.0224054425179162e+02 -8.5151354715203126e+01 1.1081280882090672e+01 9.2245389115064398e+01 -3.1084294543117402e+01 5.2530572051471558e-01
run_forces: ! |2
1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01
2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01
3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01
4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01
5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01
6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01
7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00
8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01
9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00
10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01
11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00
12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00
13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01
14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00
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16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00
17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01
18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00
19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00
20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00
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25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02
26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01
27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01
28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03
29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01
1 4.6697063144899758e+01 9.5464292184313084e+00 -2.1329615486413495e+01
2 -1.7341213469343071e+00 -1.4128899311205867e+01 -1.1408865229626386e+01
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4 -1.6122153804166530e+01 -2.0098535935851185e+01 1.2653292967815302e+01
5 -4.2111045474433908e+01 -4.1281732299841927e+01 -1.7589329659171515e+01
6 5.6633872451307042e+01 -1.3631017853516695e+01 -3.9742648484553712e+01
7 -1.8067710814224181e+01 1.7005356519278848e+01 1.5568722867815019e+00
8 -1.0458368774535296e+01 -1.5609267760781632e+01 8.4230369919214809e+01
9 -1.4631291097137083e+01 1.7116505329041448e+01 3.5366441447941890e+00
10 -9.1083165882262076e+00 2.5081593622661249e+01 -6.6121298210985884e+01
11 -2.0530357257878578e+01 -7.0564447871249403e+00 7.4970247183653580e+00
12 -4.5873997835014801e-01 -6.7403152848189372e+00 -7.3618095936615644e+00
13 3.0256572433426814e+00 7.9773984059331964e+00 -1.1599242567025270e+00
14 1.6325706512702343e+01 -6.0365250687180749e+00 -6.0596004500231722e+00
15 1.2032945183866531e+01 -4.6546995895395877e+00 1.4984301967909428e+01
16 9.4390297519529085e+00 9.1831355042234861e+00 6.8856259318712949e+00
17 -8.2574532229437936e-01 1.0508025317442151e+00 -2.2665954686757872e-01
18 4.1662989358421232e-01 1.4355996421935044e+00 -4.6916034993533247e+00
19 -1.7454971864999060e+00 -2.0016595685522596e+00 1.8125096096904596e+00
20 1.3288672929156937e+00 5.6605992635875502e-01 2.8790938896628648e+00
21 3.7257651397379274e+00 4.0481698601097618e+00 -1.0827748711362894e+01
22 -6.1593116505043302e+00 -3.9305093611054267e+00 3.2463350269770475e+00
23 2.4335465107664027e+00 -1.1766049900433539e-01 7.5814136843858462e+00
24 -7.6007402633523591e-01 4.2086622887143186e+00 -2.2508903023980524e+00
25 -1.2107922707762828e+00 -2.8924996458903025e+00 1.9797184221876996e-01
26 1.9708662971115187e+00 -1.3161626428240165e+00 2.0529184601792827e+00
27 -1.2690270602781828e-01 2.1785298361926788e+00 -6.5914069596767511e-01
28 -7.4337188319492098e-01 -1.2769741264135199e+00 -7.1075298663885261e-02
29 8.7027458922273926e-01 -9.0155570977915866e-01 7.3021599463156039e-01
...

66
unittest/force-styles/tests/angle-cosine.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01
28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
run_energy: 1244.44896829426
run_energy: 1345.58352455998
run_stress: ! |2-
7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01
9.6442128885179770e+01 -4.8453952330886217e+01 -4.7988176554293645e+01 2.1952791027456863e+02 1.5268865805166467e+02 4.9751785588281081e+01
run_forces: ! |2
1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02
2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01
3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02
4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01
5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01
6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01
7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01
8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01
9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00
10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01
11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00
12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01
13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01
14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00
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8 -7.6955423003026269e+00 -1.3330490711322678e+01 3.2198883597865581e+01
9 -5.6451797418385787e+00 1.3703447743044705e-01 1.2438564049293710e+00
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29 4.1957990400778783e+01 -4.3541079809456747e+01 3.5225550833444466e+01
...

66
unittest/force-styles/tests/angle-cosine_delta.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00
28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02
29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00
run_energy: 18.2003409008082
run_energy: 20.5727973982101
run_stress: ! |2-
3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00
4.0414601145881797e+01 -2.2259720000355941e+01 -1.8154881145525859e+01 3.4356097430708736e+01 -5.1760682620031746e+00 -3.0219001073831366e+00
run_forces: ! |2
1 1.3245232650922153e+01 3.6218277280062385e+00 -1.4529750862045901e+01
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...

66
unittest/force-styles/tests/angle-cosine_periodic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: 898.669772734792
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run_stress: ! |2-
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...

66
unittest/force-styles/tests/angle-cosine_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: -2040.63077069513
run_energy: -2039.70992482657
run_stress: ! |2-
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...

66
unittest/force-styles/tests/angle-cosine_shift_exp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: -2039.29043001045
run_energy: -2037.80459205009
run_stress: ! |2-
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run_forces: ! |2
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...

66
unittest/force-styles/tests/angle-cosine_squared.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01
28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02
29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01
run_energy: 26.1675352329513
run_energy: 35.7964731709877
run_stress: ! |2-
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run_forces: ! |2
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...

100
unittest/force-styles/tests/angle-cross.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 02:05:46 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -19,68 +19,68 @@ extract: ! ""
natoms: 29
init_energy: -138.932277153618
init_stress: ! |-
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init_forces: ! |2
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...

42
unittest/force-styles/tests/angle-fourier.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,27 +50,27 @@ init_forces: ! |2
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68
unittest/force-styles/tests/angle-fourier_simple.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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...

66
unittest/force-styles/tests/angle-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: 29.2286477697792
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run_stress: ! |2-
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...

66
unittest/force-styles/tests/angle-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -51,37 +51,37 @@ init_forces: ! |2
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: -678.497727741936
run_energy: -669.682915883011
run_stress: ! |2-
8.2140048770505047e+01 -6.7140087335752213e+01 -1.4999961434752873e+01 4.2405310501261120e+01 -3.2761641882477846e+01 -1.5227450692944958e+01
1.0910827460635431e+02 -7.6717747945181756e+01 -3.2390526661172551e+01 6.9397333601070585e+01 -3.2919024520896613e+01 -9.3879103935841197e+00
run_forces: ! |2
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...

98
unittest/force-styles/tests/angle-mm3.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 02:07:04 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -19,68 +19,68 @@ extract: ! ""
natoms: 29
init_energy: 44.7246154856262
init_stress: ! |2-
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init_forces: ! |2
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run_stress: ! |2-
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...

66
unittest/force-styles/tests/angle-quartic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: 29.1502240990426
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run_stress: ! |2-
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...

66
unittest/force-styles/tests/angle-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: 29.2317863480852
run_energy: 41.2864477972198
run_stress: ! |2-
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...

66
unittest/force-styles/tests/angle-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -50,37 +50,37 @@ init_forces: ! |2
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run_energy: 29.2286477697792
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run_stress: ! |2-
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14 1.5254877537873536e+01 -8.9700095533297279e+00 -6.5719846903613188e+00
15 1.2392009100170998e+01 -6.0827695435257247e+00 1.7929674392339585e+01
16 4.7158712437379569e-01 1.0631038523396514e+01 6.0960085687560088e+00
17 1.4458707962589645e+00 -1.9708579331587333e+00 1.0634586790394511e+00
18 1.4201882413835887e-01 1.4265339757773328e+00 -5.7663956896747930e+00
19 -1.6609130686729350e+00 -2.0735307593211112e+00 2.4755525101127116e+00
20 1.5188942445345761e+00 6.4699678354377854e-01 3.2908431795620818e+00
21 3.2242729509516455e+00 4.0079233768386207e+00 -1.2047892238651006e+01
22 -5.7215184687399852e+00 -3.8871624402883467e+00 4.2679223469272296e+00
23 2.4972455177883397e+00 -1.2076093655027398e-01 7.7799698917237752e+00
24 -1.1661978296905469e+00 4.5271404898674845e+00 -2.6925565853370190e+00
25 -9.2712094527152134e-01 -3.1291890525017116e+00 5.1208215565053816e-01
26 2.0933187749620683e+00 -1.3979514373657729e+00 2.1804744296864809e+00
27 -2.6804542538020482e-01 2.1830651328698081e+00 -7.3931790038945333e-01
28 -5.7927072943128266e-01 -1.3052929090347896e+00 2.8365455885795837e-02
29 8.4731615481148748e-01 -8.7777222383501852e-01 7.1095244450365747e-01
...

4
unittest/force-styles/tests/angle-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:35 202
epsilon: 1e-14
prerequisites: ! |
atom full

72
unittest/force-styles/tests/atomic-pair-adp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-13
prerequisites: ! |
pair adp
@ -49,41 +49,41 @@ init_forces: ! |2
30 -1.0514674962209756e+00 4.6022227597482734e-01 -1.6698279858900587e+00
31 -1.4488194920959718e+00 -3.1789190528067137e+00 2.9594105842256515e+00
32 -2.0773789987296838e+00 -2.1888455436203138e+00 -1.3852152623916831e+00
run_vdwl: -97.2840335101252
run_vdwl: -96.3734477054396
run_coul: 0
run_stress: ! |2-
1.0925403884890126e+02 1.0018439642388212e+02 8.3068253121729811e+01 4.5993272946160433e+00 -1.7799394161194859e+00 2.9390998409508358e+00
1.0951004479511994e+02 9.8811690876958494e+01 8.2888847962836564e+01 4.4647274907395618e+00 -1.6370120128669803e+00 3.1799350694512256e+00
run_forces: ! |2
1 2.4064978281383116e+00 2.8310326936438877e+00 -3.5810016705697367e-01
2 -1.1261310132338069e+00 -1.5312320923043055e+00 9.6952704543098811e-01
3 -2.4650555117225181e-01 1.8315233906328920e+00 -5.7634113367450002e-01
4 1.2242282478350608e-01 -4.3211338579366498e-01 -1.8416879128899488e+00
5 -7.0953596594993995e-01 4.3872501528819772e+00 1.2198764107921147e+00
6 1.4355778194846196e+00 3.1230427942640886e+00 1.0460063095047266e-01
7 -1.3416390203108872e+00 2.8948917966566108e+00 5.2646849990322797e-01
8 -1.4007930720394097e+00 -1.5230294132832771e+00 3.4579502678166296e-01
9 -1.2622837538049017e+00 -2.2231298677487961e+00 -2.0045399334221412e+00
10 -4.3913922697311669e-01 -9.0840973588166463e-01 -2.8218327626483251e+00
11 -1.3147642860228517e+00 -4.8236401147771337e+00 2.6871309117513680e+00
12 -1.0957379311264326e+00 -2.9278906379066498e+00 4.6929334188560934e-01
13 6.7249226506672344e-01 1.1483409210433106e-01 -9.6784482414126272e-01
14 1.4106438235859298e+00 3.6819359106125810e-01 1.1836433781724227e+00
15 -1.0871174078364445e+00 8.4370127310773335e-01 -1.4801691474240857e+00
16 3.8907862703737037e+00 -3.3139955888245916e+00 1.5672229237406345e+00
17 2.1444955824270222e+00 4.8533155990282646e+00 1.0545502443590111e+00
18 -4.0554294388745866e+00 -1.3079577852355624e+00 -1.5174362521234366e+00
19 -3.0072194753444514e+00 -2.4667032104263260e+00 3.5614927986445716e-01
20 3.5586969111907174e-01 1.4473797586761281e-01 -8.3789376744459909e-01
21 2.6413106532436315e+00 2.9469445429824588e+00 8.5617991697448781e-01
22 2.2100391009224801e-01 -2.6566634187479758e+00 -8.0101369565518421e-01
23 1.1776903128486964e+00 1.3203050720866989e+00 -2.6493524059502667e+00
24 3.1945792941270805e+00 2.0791083868152311e+00 2.4754363069038008e+00
25 2.4537864834143148e+00 5.5354561408985292e-01 -1.4374704915688303e+00
26 -1.2204586684158216e+00 -2.3600757011587330e+00 3.1427413394695853e+00
27 -5.5338014379062539e-01 -1.9087190309620143e+00 -1.5736095755530599e+00
28 7.8017213821606735e-01 1.4703377685237793e+00 1.9909979967943472e+00
29 4.4948816191724444e-01 3.3942012039423943e+00 3.4685365598763132e-03
30 -1.0472698350323018e+00 4.0806056721724765e-01 -1.6032550490562876e+00
31 -1.4002064035600614e+00 -3.0959067091238390e+00 2.8187227270565738e+00
32 -2.0492058653502760e+00 -2.0855598227317866e+00 -1.3012573987817382e+00
1 2.6335998588684562e+00 3.0718713056748426e+00 -4.3533883052139938e-01
2 -1.2130965248435011e+00 -1.6332850675279018e+00 9.8731476914861804e-01
3 -2.5840774553985979e-01 1.8994020639949443e+00 -5.7661952344793110e-01
4 1.2528355266020463e-01 -4.8243055870799778e-01 -1.9255512172616964e+00
5 -8.1576844641669455e-01 4.5793888293654188e+00 1.2610014118343751e+00
6 1.4628471254610576e+00 3.3500676329737855e+00 1.2375854450218134e-01
7 -1.4486431442568142e+00 2.9655818125329838e+00 6.4300795550990542e-01
8 -1.3787022640845215e+00 -1.5717466998275595e+00 3.3106855030667537e-01
9 -1.3669610559153875e+00 -2.2775005623760229e+00 -2.0338631409771621e+00
10 -4.9548531986472533e-01 -7.7008996071212898e-01 -2.9350474821717696e+00
11 -1.4224562527345270e+00 -5.0338094687683173e+00 2.8593904715509284e+00
12 -1.2087011193233312e+00 -3.0829096279281289e+00 5.1182767728505318e-01
13 7.8471366815190979e-01 1.0282659894606264e-01 -1.0352582452260137e+00
14 1.4064366196299338e+00 2.4429883832495394e-01 1.2101230450834048e+00
15 -1.1668201827660081e+00 9.4018440130184955e-01 -1.5622141068461959e+00
16 4.2171613644943520e+00 -3.4643382186863851e+00 1.6317861784965257e+00
17 2.1376838918048078e+00 4.9432137466293753e+00 1.1907219416870334e+00
18 -4.2326444593771129e+00 -1.3509032521738131e+00 -1.5594273015627202e+00
19 -3.1524589317374754e+00 -2.5623951878717328e+00 3.6277951534825598e-01
20 3.8434418251627672e-01 1.0697323687332358e-01 -8.0614086504594651e-01
21 2.7349309312679035e+00 3.0875426783244739e+00 9.1007767941983708e-01
22 1.7287287960198522e-01 -2.8047726299186184e+00 -8.2832831335879464e-01
23 1.2363533716088724e+00 1.2872828596445158e+00 -2.8090656111273011e+00
24 3.3561480309646243e+00 2.1114384815764389e+00 2.5304710382098818e+00
25 2.6074280504378859e+00 5.4071369711839212e-01 -1.5075274158460379e+00
26 -1.2861527438203963e+00 -2.4549198518427682e+00 3.2518821797827000e+00
27 -5.9662657311150602e-01 -1.9114718761912197e+00 -1.6095442760753069e+00
28 8.5847169431506698e-01 1.5141674913883303e+00 1.9840696080927263e+00
29 5.0666993590991882e-01 3.5646528382237204e+00 -6.9720557975667230e-02
30 -1.0517587489230662e+00 4.5990454362168903e-01 -1.6684632913670490e+00
31 -1.4508696109956738e+00 -3.1803634351741605e+00 2.9585845883357167e+00
32 -2.0793920339826530e+00 -2.1885746588083443e+00 -1.3857549757828296e+00
...

72
unittest/force-styles/tests/atomic-pair-atm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-12
prerequisites: ! |
pair atm
@ -51,41 +51,41 @@ init_forces: ! |2
30 -5.4737231063771909e-02 -7.4768574267284921e-04 -7.9319198647640782e-02
31 -1.6935816002065361e-02 -1.0547543496314456e-01 5.0982604012348082e-02
32 -1.2390716429105794e-01 -7.2578142947119742e-02 -4.1957221348949782e-02
run_vdwl: 4.29678520905175
run_vdwl: 4.2978376627225
run_coul: 0
run_stress: ! |2-
1.2902501676629520e+01 1.2783007042632454e+01 1.2985558162203775e+01 3.1902451318206584e-02 4.9692682027741341e-03 -4.5841675964141118e-03
1.2906967061285989e+01 1.2784294465524448e+01 1.2989277437691916e+01 3.2259383532254583e-02 4.8758996531777293e-03 -4.1128361419111841e-03
run_forces: ! |2
1 3.3734691997181203e-02 6.5926666157357816e-02 -2.0212661794738487e-02
2 -4.0243038944484999e-02 -2.0489733787140557e-02 4.3944476008022572e-02
3 -5.2124466923619217e-02 1.9244290660437285e-01 -4.0102595899321400e-02
4 4.3912830867371563e-02 -5.0564625615345709e-03 -3.2091995790436166e-02
5 -1.8276949365810320e-02 8.6512717045277576e-02 2.8791766737910139e-02
6 2.6660132934969657e-02 3.4027933791671121e-02 -6.0675731973441971e-03
7 -3.1808400382727343e-02 6.6249693662560338e-02 5.5345909483010495e-03
8 -2.0612413489651919e-02 -3.7877790722024657e-02 -8.5691734712158591e-03
9 1.2263382774671270e-03 -5.9895799055484623e-02 4.0588659240649401e-03
10 -3.7440753216426176e-02 -4.6456691559416383e-02 -1.0636399332268090e-01
11 -3.2661856092849051e-02 -7.5500387920977463e-02 1.1885632033435473e-02
12 -2.3166162640220526e-02 -6.6740696046220585e-02 -9.2808128163209339e-03
13 1.7535325333773860e-03 -1.4604621599631754e-02 -2.7610891988407594e-02
14 2.8149735580433134e-02 -6.3563214206855748e-02 7.4492378499084966e-02
15 2.4305838534998442e-03 7.1135700954773600e-03 -3.0207324091680986e-02
16 1.1449426216077799e-01 -6.3461697505436884e-02 2.0756074304336219e-02
17 1.1714556130218040e-02 1.0446430266193403e-01 3.6365861543390894e-02
18 -9.2367659037495664e-02 3.6774544203677408e-02 -6.6049192627083544e-02
19 -9.7706710589851697e-02 -2.9443191787610248e-02 4.2123682373641815e-02
20 5.8042341223428712e-03 -1.2104389541143005e-03 1.4565283993158821e-02
21 9.7577971934171351e-02 3.6678603760412057e-02 -2.4126944368435588e-02
22 8.4457546203480730e-03 -5.9921078808321059e-02 2.0335050625926256e-02
23 4.7688299465539027e-02 1.1877198168582574e-01 -3.2379193036300082e-02
24 7.7970150423267132e-02 5.7667199610007810e-02 5.7146883072702444e-02
25 7.0271860854181273e-02 -4.2706597092193072e-02 -3.4975460737548668e-02
26 -1.5841314381102450e-02 -1.1690659586025803e-01 1.0077570722559201e-01
27 1.5231359666175337e-02 2.9284322474196281e-02 1.0711563735310445e-02
28 8.8436437677884325e-02 3.5038915629166797e-03 4.1361615934702271e-02
29 -1.6414684901000294e-02 4.4551861225322273e-02 -4.6093104191993100e-03
30 -5.5028163808135369e-02 -1.3942838232525647e-03 -7.8635287340677290e-02
31 -1.7126389022898446e-02 -1.0598042766439184e-01 5.0743125098716896e-02
32 -1.2468377030293323e-01 -7.2760485586144660e-02 -4.2310147156906106e-02
1 3.5401721309115237e-02 6.6151336873749966e-02 -1.9719724377827347e-02
2 -4.0186763809660464e-02 -2.0854993702571011e-02 4.3564156334967394e-02
3 -5.2820010582647819e-02 1.9402027303196295e-01 -3.9782002457720449e-02
4 4.3294629615879932e-02 -5.3566645090954174e-03 -3.2263283314663521e-02
5 -1.8378897090245969e-02 8.7246556653410343e-02 2.8053245131795038e-02
6 2.6232367484997965e-02 3.5060350748682835e-02 -5.2206558017400973e-03
7 -3.1527323048459593e-02 6.5984312542039444e-02 6.7389658719831658e-03
8 -1.9855910842240573e-02 -3.7622802584800094e-02 -8.4482312154984043e-03
9 5.4856672365414410e-04 -5.9571065857357122e-02 4.4768992945615847e-03
10 -3.8675871678911206e-02 -4.6879733954323363e-02 -1.0782500098987788e-01
11 -3.2817216375070735e-02 -7.5514260839380135e-02 1.1968644424281518e-02
12 -2.4475979845238492e-02 -6.7196817501989303e-02 -9.0388543456681111e-03
13 2.6155879085454393e-03 -1.4537088966496406e-02 -2.7380086488130857e-02
14 2.8022126159726869e-02 -6.5267741664761889e-02 7.5447861721112994e-02
15 1.9864184880557258e-03 7.2165814788740035e-03 -3.0735996532295987e-02
16 1.1665348252753197e-01 -6.4232317162071603e-02 2.1257641389521350e-02
17 1.0970114277397797e-02 1.0455135710732520e-01 3.5692908103572597e-02
18 -9.2033642815095240e-02 3.6070951951039168e-02 -6.5805442692928498e-02
19 -9.7758656960776430e-02 -2.8758989687168304e-02 4.2814225276081364e-02
20 6.6052526704885707e-03 -1.1412669164007950e-03 1.4620703883852976e-02
21 9.8556356324640437e-02 3.7647350349833450e-02 -2.4134796120472056e-02
22 7.9143649713514612e-03 -6.0296720982841029e-02 1.9530903648322953e-02
23 4.6716657905498074e-02 1.1858326999885892e-01 -3.3798456551843312e-02
24 7.7516105367544330e-02 5.7413902243213376e-02 5.6960262870515956e-02
25 6.9931796492555598e-02 -4.2434731189407528e-02 -3.5026903538419231e-02
26 -1.6191450675578506e-02 -1.1756583460234057e-01 1.0093058326973189e-01
27 1.4993409909210692e-02 2.8999867813830314e-02 1.1307382558895171e-02
28 8.8224082745384930e-02 2.9470751338946514e-03 4.1471260624656496e-02
29 -1.5741505346307305e-02 4.4269590456497976e-02 -5.3499638747653271e-03
30 -5.4772143709541747e-02 -8.1097185829389999e-04 -7.9266803882798428e-02
31 -1.6955755719736010e-02 -1.0553514857043328e-01 5.0965681063917891e-02
32 -1.2399191238206866e-01 -7.2585625833481202e-02 -4.2005123283120671e-02
...

72
unittest/force-styles/tests/atomic-pair-beck.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-13
prerequisites: ! |
pair beck
@ -49,41 +49,41 @@ init_forces: ! |2
30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02
31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02
32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02
run_vdwl: 1.66727313959022
run_vdwl: 1.66842323237505
run_coul: 0
run_stress: ! |2-
6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02
6.1945945010955059e+00 6.0608213175977346e+00 5.8870610876826692e+00 2.0713170028170666e-01 -2.1315978613950362e-02 -8.9579347008543392e-02
run_forces: ! |2
1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02
2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02
3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02
4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02
5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02
6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03
7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02
8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02
9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02
10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01
11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02
12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03
13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02
14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02
15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02
16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02
17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04
18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02
19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02
20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02
21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03
22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02
23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02
24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02
25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02
26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01
27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03
28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02
29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03
30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02
31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02
32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02
1 1.3136442819446297e-02 6.5498227396166772e-02 1.4145079083803582e-02
2 -2.2034256341501031e-02 -7.7576337504999759e-02 4.8909120526581029e-02
3 -3.8436899824314447e-02 1.8975362753060651e-01 -4.8726243312969583e-02
4 2.0978949923146778e-02 -9.8857596948180391e-03 -5.2578611127355887e-02
5 5.5986284762286023e-02 1.4251627170733119e-01 3.5581774735974521e-02
6 4.1609279496864444e-02 2.9580611045096697e-02 -7.0798904205760750e-03
7 -6.4247787133974374e-02 8.9462542313753363e-02 -1.0352978485464128e-02
8 -6.8720764193947903e-02 -6.0890053624964295e-02 4.4724105740396945e-02
9 1.4478842067913332e-02 -5.5303569204355849e-02 -2.8303411291253081e-02
10 -3.2442332658613321e-02 -1.4462919699482241e-01 -1.1490578105368766e-01
11 -4.0380055369720995e-02 -5.0488836940910345e-02 4.2886305247645820e-02
12 3.1042227864624215e-02 -8.8123764507346422e-02 -3.9836068884396428e-03
13 -1.8662269139604476e-02 2.4488419239999688e-02 -4.7017343437126720e-02
14 5.6758199931667197e-02 -1.8416861914698303e-02 7.0021194400955999e-02
15 -3.1890572551505292e-02 3.1680930947275934e-02 -2.8098680581825183e-02
16 1.0974868678912759e-01 -9.1700220406539495e-02 3.7353142364615385e-02
17 4.3949528608521672e-02 1.3055969016019356e-01 -1.5187494682300476e-03
18 -1.4779001114950291e-01 -3.5544673929873906e-02 -7.0803580120720383e-02
19 -1.5575778115409988e-01 -8.1593082966047878e-02 3.7401415485950447e-02
20 2.4191778828097237e-02 1.9797464419968807e-02 -3.4094272334447562e-02
21 1.6277653141489679e-01 5.0613511902067546e-02 4.3814155017482693e-03
22 3.0806866323392548e-03 -8.1893077433857112e-02 -1.1674668194295391e-02
23 4.7291190912019797e-02 1.2321965162274764e-01 -8.0293981714821758e-02
24 1.2796380708349342e-01 9.4709252988459863e-02 8.3837086418314360e-02
25 6.9978376175952553e-02 4.2426017561827088e-03 -4.6754324535236834e-02
26 -5.1719666902434014e-02 -1.5090737132817128e-01 1.2863915933326120e-01
27 4.6200161027657921e-02 -4.6572247814397581e-03 -3.2134778218044849e-04
28 1.1176499425351219e-02 5.7636543505236171e-02 7.3674923849034277e-02
29 4.8792715040429396e-02 1.0735909128078319e-01 -3.0905737063130702e-03
30 -4.2586902664599219e-02 -3.0035740191794790e-02 -8.4399528449889391e-02
31 -2.0779726081630163e-02 -1.1598584252757124e-01 7.4785159127376918e-02
32 -1.9369116363838693e-01 -6.3486823863658212e-02 -2.2342308910825545e-02
...

72
unittest/force-styles/tests/atomic-pair-born.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Jul 30 03:30:06 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-13
prerequisites: ! |
pair born
@ -49,41 +49,41 @@ init_forces: ! |2
30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01
31 -5.5566952298732328e+00 -2.8420402803389738e+01 1.7818115115845121e+01
32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00
run_vdwl: 808.581991307929
run_vdwl: 836.525645079158
run_coul: 0
run_stress: ! |2-
2.1352577876164714e+03 2.1048336346087822e+03 2.0866093207888316e+03 1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00
2.1900813819406562e+03 2.1526856543612221e+03 2.1377858496227304e+03 3.1265932019331444e+01 -5.2753088928534844e+00 -1.2351730282986319e+01
run_forces: ! |2
1 4.3996728759831116e+00 1.3617808952853350e+01 3.9365269387608910e+00
2 -5.8870109187129227e+00 -1.6653786974892565e+01 1.0458442718468866e+01
3 -2.5384607642764081e+00 2.7976453386304165e+01 -7.9538384346985778e+00
4 2.6011652570379979e+00 3.4444982822291809e-01 -1.4078044299688214e+01
5 6.2739400167978490e+00 2.3321353952206238e+01 9.8524679762955127e+00
6 9.7615972917437634e+00 9.8314066166309821e+00 9.1579317972042351e-01
7 -8.4994423410616129e+00 1.7133945132359301e+01 -2.1335415687539081e+00
8 -1.4401879593786829e+01 -1.0717410919398073e+01 6.2772265942246497e+00
9 2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00
10 5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01
11 -8.3438231201666824e+00 -1.1773385047512056e+01 8.0911869578298905e+00
12 5.6018202198927955e+00 -1.3190833667603776e+01 3.2425752936252150e-01
13 -5.1665403937031575e+00 3.8641569820964516e+00 -8.0278457568777704e+00
14 1.1059028830337486e+01 -3.5867141219142817e-01 8.3359673389637585e+00
15 -7.0225257033738311e+00 3.4315031664638429e+00 -5.9505539807290697e+00
16 1.5086691796848593e+01 -1.7105542466895855e+01 6.8923022058483863e+00
17 7.7552246185118392e+00 2.3712928096926632e+01 -1.1565629751691666e+00
18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01
19 -2.2914820778853272e+01 -9.2271207471412673e+00 6.1677237945523231e+00
20 6.5866441066676380e+00 6.2266458578595580e+00 -6.7918108679194686e+00
21 2.5378769975471076e+01 6.5502175694342872e+00 2.7113928300966954e+00
22 1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00
23 3.9177677709068743e+00 1.6640247776368867e+01 -1.5217886244976798e+01
24 1.6292888686152281e+01 1.6539457853286358e+01 1.3246494291709737e+01
25 1.2399183978889422e+01 2.2450939828300065e+00 -8.4542270100046313e+00
26 -5.5487323330521612e+00 -2.0228255850187249e+01 1.8528693239502584e+01
27 7.5279483917695700e+00 -3.0072122179470506e+00 6.9304022265424459e-01
28 -3.8508457491974468e-01 9.5889969664907753e+00 1.3098728886480401e+01
29 5.7371217847825058e+00 1.5830079463104170e+01 -9.7700534543667272e-01
30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01
31 -3.9192345419264893e+00 -2.1509286285601934e+01 1.3203747851309895e+01
32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00
1 6.1120175911319183e+00 1.6586713534991279e+01 2.3427471869018115e+00
2 -7.1439990034527057e+00 -1.9616138162527818e+01 1.3366345408780326e+01
3 -8.3740792864283371e+00 4.5687695450585252e+01 -1.1329024829724993e+01
4 6.5789906764567414e+00 -2.2428556454683433e+00 -1.4776284669722061e+01
5 8.7839850608305117e+00 3.1971267353669749e+01 1.0524231849791974e+01
6 1.0486825989898263e+01 9.4001289475307974e+00 -1.1575535043424319e+00
7 -1.4096800953831305e+01 2.1164975129644958e+01 -1.6614770040535538e+00
8 -1.6220633774875726e+01 -1.5735949365233726e+01 8.2398223640180497e+00
9 2.3098923219830225e+00 -1.5428849927742394e+01 -6.1389346271232608e+00
10 -5.4906970063424865e+00 -2.9882733840828749e+01 -2.8204614010656918e+01
11 -1.0767305870663957e+01 -1.4080960909838801e+01 1.0284449631079900e+01
12 5.0243479900549461e+00 -2.0425009875474444e+01 -3.8396559672122210e-01
13 -3.8645991200819987e+00 5.8084482454221043e+00 -1.1731205472792510e+01
14 1.2955990333388423e+01 -5.6679952716384214e+00 1.6211273423578991e+01
15 -7.5489305769447794e+00 7.5587533366304553e+00 -7.4693700053380105e+00
16 2.7030144402533857e+01 -2.2088082849829568e+01 8.9608911928336603e+00
17 9.6709219095905983e+00 3.1674400710139903e+01 1.7317262301062790e+00
18 -3.3064330598597465e+01 -5.7398087567170855e+00 -1.6704698294614381e+01
19 -3.4229151436449555e+01 -1.6290459456739452e+01 9.4640103300869338e+00
20 6.3444009547043976e+00 4.8548452372467823e+00 -7.0967526548233550e+00
21 3.7064108669504463e+01 1.0758788027720094e+01 4.2755449594794126e-01
22 4.3976646647373352e-01 -2.1774689122251147e+01 -1.5388504905174949e+00
23 9.0095255114761343e+00 2.7540303709309974e+01 -1.8805498015616191e+01
24 2.7505559672112742e+01 2.1121378340214431e+01 1.9000798880974383e+01
25 1.8164869529852325e+01 8.0286303069777165e-01 -1.1486181103319115e+01
26 -9.5982329526180870e+00 -3.3736457370921237e+01 2.9057109434205746e+01
27 1.0219681844559718e+01 1.1476386614683189e+00 8.7304533304023835e-01
28 5.6616279971128094e+00 1.2080546451715168e+01 1.6841588048699421e+01
29 8.0427689832695837e+00 2.3893230899614760e+01 -1.0232661755760464e+00
30 -1.1957061813322168e+01 -6.4025628148862097e+00 -1.9756908805016277e+01
31 -5.5613030897974003e+00 -2.8362852520634963e+01 1.7766507154200429e+01
32 -4.3488300421528173e+01 -1.4576571175869466e+01 -5.8275157042882082e+00
...

60
unittest/force-styles/tests/atomic-pair-colloid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 11:57:40 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
@ -53,36 +53,36 @@ init_forces: ! |2
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.0367182211916192
run_vdwl: 0.546631276624111
run_coul: 0
run_stress: ! |2-
3.2545234036053254e+00 1.2817594721674045e+01 2.9383804763809485e+00 -6.5738604535059864e+00 2.3065705273606478e+00 1.5121755374667603e+00
5.6665057159424279e+00 1.4285058934754080e+01 5.9048859060593220e+00 -8.4818814420023418e+00 5.2881315002023017e+00 -1.1970976964673827e+00
run_forces: ! |2
1 4.1447236896055568e-02 8.4984633363665834e-03 -7.1565468520811443e-02
2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05
3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
5 7.9841068285770012e-04 6.5880880038333371e-05 1.3840659114887740e-04
6 5.4775302106929926e+00 -3.3435741912382899e+00 5.8021270645808745e+00
7 -3.4577504657755014e-03 -9.3349532033408413e-04 -1.5696706937008277e-03
8 1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411903e-02
10 1.8544095678649998e-04 3.9928059116526140e-04 1.2197284521083842e-04
11 1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
12 -1.6489596487183065e+00 4.4215309402003911e+00 1.2758457405639687e+00
13 -1.3347630087741680e-01 3.6628535027741112e-02 -5.6719354360201757e-02
14 -4.1553429683017021e-02 -1.1540368471833904e-02 1.5467778628554116e-01
15 1.7577484997124488e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
16 1.0396685127639720e-03 7.5317296594891241e-04 4.1929174719427522e-05
17 1.1778403499163440e-03 -7.1238534940179336e-05 3.8035065505820104e-03
18 -3.3315903593767987e-02 -2.1130575404712599e-02 1.4962162894607431e-02
1 4.0537507872915053e-02 1.0013640201526583e-02 -7.4355259432510867e-02
2 -2.4485071669905174e-04 -5.6491959787860711e-05 1.5762341909211182e-05
3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
4 5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
5 8.5578946640614008e-04 8.0514060368271155e-05 1.6089100898761868e-04
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742233e+01
7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716232e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
9 -1.5567285888326367e-02 1.4722366247268760e-02 -1.1953767152526074e-02
10 1.8805531793129058e-04 3.7820400166769451e-04 1.4614304834967826e-04
11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00
13 -1.1886876552110640e-01 2.9541662205201557e-02 -4.8308607756837901e-02
14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01
15 1.5979084315924961e+00 -4.1789376696435214e+00 -1.1491971372792293e+00
16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05
17 1.8715075729367309e-03 2.1147818438203045e-04 4.1547470949003821e-03
18 -3.0456290625962976e-02 -1.9427008524387373e-02 1.3856334852879893e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04
22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04
23 -5.5282158633416767e+00 3.3673691649465551e+00 -5.7944723588252627e+00
24 5.8210356160171874e-02 7.7028326238927733e-02 1.0457588922155152e-01
25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03
26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02
27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04
22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04
23 -1.0963098689741106e+01 8.0069723546503830e+00 -1.1637002224325435e+01
24 4.2791276882802251e-02 7.5413656281613797e-02 9.2510054641217462e-02
25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02
27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
...

60
unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 11:57:40 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
@ -53,36 +53,36 @@ init_forces: ! |2
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.0367182211916192
run_vdwl: 0.546631276624111
run_coul: 0
run_stress: ! |2-
3.2545234036053201e+00 1.2817594721674030e+01 2.9383804763809369e+00 -6.5738604535059864e+00 2.3065705273606469e+00 1.5121755374667567e+00
5.6665057159424261e+00 1.4285058934754046e+01 5.9048859060592864e+00 -8.4818814420023330e+00 5.2881315002022999e+00 -1.1970976964673721e+00
run_forces: ! |2
1 4.1447236896055561e-02 8.4984633363665869e-03 -7.1565468520811457e-02
2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05
3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
5 7.9841068285770055e-04 6.5880880038332991e-05 1.3840659114887751e-04
6 5.4775302106929935e+00 -3.3435741912382895e+00 5.8021270645808736e+00
7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
8 1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411903e-02
10 1.8544095678649998e-04 3.9928059116526140e-04 1.2197284521083842e-04
11 1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
12 -1.6489596487183067e+00 4.4215309402003902e+00 1.2758457405639687e+00
13 -1.3347630087741644e-01 3.6628535027741022e-02 -5.6719354360201611e-02
14 -4.1553429683017021e-02 -1.1540368471833904e-02 1.5467778628554116e-01
15 1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
16 1.0396685127639720e-03 7.5317296594891241e-04 4.1929174719427522e-05
17 1.1778403499163440e-03 -7.1238534940179363e-05 3.8035065505820104e-03
18 -3.3315903593767938e-02 -2.1130575404712564e-02 1.4962162894607408e-02
1 4.0537507872915053e-02 1.0013640201526581e-02 -7.4355259432510867e-02
2 -2.4485071669905174e-04 -5.6491959787860711e-05 1.5762341909211182e-05
3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
4 5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
5 8.5578946640613943e-04 8.0514060368271588e-05 1.6089100898761854e-04
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742235e+01
7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716228e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
9 -1.5567285888326367e-02 1.4722366247268760e-02 -1.1953767152526074e-02
10 1.8805531793129058e-04 3.7820400166769451e-04 1.4614304834967826e-04
11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00
13 -1.1886876552110689e-01 2.9541662205201678e-02 -4.8308607756838103e-02
14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01
15 1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00
16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05
17 1.8715075729367327e-03 2.1147818438203180e-04 4.1547470949003804e-03
18 -3.0456290625962980e-02 -1.9427008524387373e-02 1.3856334852879893e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04
22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04
23 -5.5282158633416767e+00 3.3673691649465547e+00 -5.7944723588252627e+00
24 5.8210356160171492e-02 7.7028326238927844e-02 1.0457588922155134e-01
25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03
26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02
27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04
22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04
23 -1.0963098689741106e+01 8.0069723546503813e+00 -1.1637002224325434e+01
24 4.2791276882802765e-02 7.5413656281613686e-02 9.2510054641217671e-02
25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02
27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
...

60
unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 11:57:40 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-13
prerequisites: ! |
pair colloid
@ -54,36 +54,36 @@ init_forces: ! |2
25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04
26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02
27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
run_vdwl: 0.0367182211916219
run_vdwl: 0.546631276624125
run_coul: 0
run_stress: ! |2-
3.2545234036053388e+00 1.2817594721674228e+01 2.9383804763809755e+00 -6.5738604535060468e+00 2.3065705273606301e+00 1.5121755374668360e+00
5.6665057159425141e+00 1.4285058934754488e+01 5.9048859060595005e+00 -8.4818814420024662e+00 5.2881315002023204e+00 -1.1970976964672442e+00
run_forces: ! |2
1 4.1447236896055638e-02 8.4984633363665851e-03 -7.1565468520811498e-02
2 -2.4451051586476380e-04 -5.7391827303752326e-05 1.6907428582411937e-05
3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
4 4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
5 7.9841068285770012e-04 6.5880880038332612e-05 1.3840659114887713e-04
6 5.4775302106929926e+00 -3.3435741912382899e+00 5.8021270645808745e+00
7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
8 1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411906e-02
10 1.8544095678649792e-04 3.9928059116526535e-04 1.2197284521083560e-04
11 1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
12 -1.6489596487183285e+00 4.4215309402004559e+00 1.2758457405639874e+00
13 -1.3347630087741638e-01 3.6628535027741001e-02 -5.6719354360201764e-02
14 -4.1553429683017180e-02 -1.1540368471833928e-02 1.5467778628554141e-01
15 1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
16 1.0396685127639722e-03 7.5317296594891231e-04 4.1929174719427319e-05
17 1.1778403499163354e-03 -7.1238534940187549e-05 3.8035065505820221e-03
18 -3.3315903593768015e-02 -2.1130575404712623e-02 1.4962162894607469e-02
1 4.0537507872915039e-02 1.0013640201526628e-02 -7.4355259432510909e-02
2 -2.4485071669905233e-04 -5.6491959787860793e-05 1.5762341909211158e-05
3 -1.6525210356374626e-02 -1.0700896145717401e-02 -1.2466738605043531e-02
4 5.0895222294107621e-04 -3.7419904027191864e-02 -5.2521332284173328e-02
5 8.5578946640613932e-04 8.0514060368270612e-05 1.6089100898761840e-04
6 1.0911859985057617e+01 -7.9829483219779238e+00 1.1645117315742368e+01
7 -4.1062783933935310e-03 -1.1807936887044700e-03 -1.9906886909716232e-03
8 1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797629e-03
9 -1.5567285888326300e-02 1.4722366247268678e-02 -1.1953767152526006e-02
10 1.8805531793129020e-04 3.7820400166769380e-04 1.4614304834967978e-04
11 -1.4864493912745413e-03 -1.0424975640019400e-01 -1.0816074777358338e-01
12 -1.4904584977612991e+00 4.2295428937343154e+00 1.1884379359045845e+00
13 -1.1886876552110487e-01 2.9541662205201210e-02 -4.8308607756837312e-02
14 -4.1308859452544325e-02 -1.3119548152383642e-02 1.5120405320455521e-01
15 1.5979084315925551e+00 -4.1789376696436884e+00 -1.1491971372792762e+00
16 9.0310163053403689e-04 6.6079222833707125e-04 3.6708366832548463e-05
17 1.8715075729367286e-03 2.1147818438202660e-04 4.1547470949003795e-03
18 -3.0456290625963053e-02 -1.9427008524387408e-02 1.3856334852879930e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
21 6.4422979624128504e-03 1.1468754348007311e-03 6.8525347184504181e-04
22 -7.5216145678175326e-04 1.1318396788931422e-04 -9.2834078115900081e-04
23 -5.5282158633416776e+00 3.3673691649465551e+00 -5.7944723588252627e+00
24 5.8210356160171721e-02 7.7028326238927830e-02 1.0457588922155144e-01
25 -1.4075156519665108e-01 1.8202248246942852e-02 -2.0674716237672969e-03
26 1.1435050190904378e-01 8.6100147519948857e-03 2.0290916519561344e-02
27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
20 -6.8134551323710381e-03 -9.2563232531751730e-04 -2.5011200860506922e-04
21 6.5798593112743045e-03 1.0885497409975256e-03 5.0300594748037633e-04
22 -7.0187004021510387e-04 1.0724877221923791e-04 -8.7584649012749393e-04
23 -1.0963098689741154e+01 8.0069723546503138e+00 -1.1637002224325569e+01
24 4.2791276882800683e-02 7.5413656281613561e-02 9.2510054641216644e-02
25 -1.6396876440827649e-01 1.5180752630597804e-02 -5.8364823335845511e-03
26 1.2677571346204791e-01 9.1980780160173560e-03 2.1458873742780590e-02
27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03
...

60
unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 11:57:40 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
@ -53,36 +53,36 @@ init_forces: ! |2
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.0367182211916192
run_vdwl: 0.546631276624111
run_coul: 0
run_stress: ! |2-
3.2545234036053201e+00 1.2817594721674030e+01 2.9383804763809369e+00 -6.5738604535059864e+00 2.3065705273606469e+00 1.5121755374667567e+00
5.6665057159424261e+00 1.4285058934754046e+01 5.9048859060592864e+00 -8.4818814420023330e+00 5.2881315002022999e+00 -1.1970976964673721e+00
run_forces: ! |2
1 4.1447236896055561e-02 8.4984633363665869e-03 -7.1565468520811457e-02
2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05
3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
5 7.9841068285770055e-04 6.5880880038332991e-05 1.3840659114887751e-04
6 5.4775302106929935e+00 -3.3435741912382895e+00 5.8021270645808736e+00
7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
8 1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411903e-02
10 1.8544095678649998e-04 3.9928059116526140e-04 1.2197284521083842e-04
11 1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
12 -1.6489596487183067e+00 4.4215309402003902e+00 1.2758457405639687e+00
13 -1.3347630087741644e-01 3.6628535027741022e-02 -5.6719354360201611e-02
14 -4.1553429683017021e-02 -1.1540368471833904e-02 1.5467778628554116e-01
15 1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
16 1.0396685127639720e-03 7.5317296594891241e-04 4.1929174719427522e-05
17 1.1778403499163440e-03 -7.1238534940179363e-05 3.8035065505820104e-03
18 -3.3315903593767938e-02 -2.1130575404712564e-02 1.4962162894607408e-02
1 4.0537507872915053e-02 1.0013640201526581e-02 -7.4355259432510867e-02
2 -2.4485071669905174e-04 -5.6491959787860711e-05 1.5762341909211182e-05
3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
4 5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
5 8.5578946640613943e-04 8.0514060368271588e-05 1.6089100898761854e-04
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742235e+01
7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716228e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
9 -1.5567285888326367e-02 1.4722366247268760e-02 -1.1953767152526074e-02
10 1.8805531793129058e-04 3.7820400166769451e-04 1.4614304834967826e-04
11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00
13 -1.1886876552110689e-01 2.9541662205201678e-02 -4.8308607756838103e-02
14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01
15 1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00
16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05
17 1.8715075729367327e-03 2.1147818438203180e-04 4.1547470949003804e-03
18 -3.0456290625962980e-02 -1.9427008524387373e-02 1.3856334852879893e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04
22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04
23 -5.5282158633416767e+00 3.3673691649465547e+00 -5.7944723588252627e+00
24 5.8210356160171492e-02 7.7028326238927844e-02 1.0457588922155134e-01
25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03
26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02
27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04
22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04
23 -1.0963098689741106e+01 8.0069723546503813e+00 -1.1637002224325434e+01
24 4.2791276882802765e-02 7.5413656281613686e-02 9.2510054641217671e-02
25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02
27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
...

60
unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 11:57:40 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 5e-13
prerequisites: ! |
pair colloid
@ -54,36 +54,36 @@ init_forces: ! |2
25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04
26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02
27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
run_vdwl: 0.0367182211916219
run_vdwl: 0.546631276624125
run_coul: 0
run_stress: ! |2-
3.2545234036053388e+00 1.2817594721674228e+01 2.9383804763809755e+00 -6.5738604535060468e+00 2.3065705273606301e+00 1.5121755374668360e+00
5.6665057159425141e+00 1.4285058934754488e+01 5.9048859060595005e+00 -8.4818814420024662e+00 5.2881315002023204e+00 -1.1970976964672442e+00
run_forces: ! |2
1 4.1447236896055638e-02 8.4984633363665851e-03 -7.1565468520811498e-02
2 -2.4451051586476380e-04 -5.7391827303752326e-05 1.6907428582411937e-05
3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
4 4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
5 7.9841068285770012e-04 6.5880880038332612e-05 1.3840659114887713e-04
6 5.4775302106929926e+00 -3.3435741912382899e+00 5.8021270645808745e+00
7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
8 1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411906e-02
10 1.8544095678649792e-04 3.9928059116526535e-04 1.2197284521083560e-04
11 1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
12 -1.6489596487183285e+00 4.4215309402004559e+00 1.2758457405639874e+00
13 -1.3347630087741638e-01 3.6628535027741001e-02 -5.6719354360201764e-02
14 -4.1553429683017180e-02 -1.1540368471833928e-02 1.5467778628554141e-01
15 1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
16 1.0396685127639722e-03 7.5317296594891231e-04 4.1929174719427319e-05
17 1.1778403499163354e-03 -7.1238534940187549e-05 3.8035065505820221e-03
18 -3.3315903593768015e-02 -2.1130575404712623e-02 1.4962162894607469e-02
1 4.0537507872915039e-02 1.0013640201526628e-02 -7.4355259432510909e-02
2 -2.4485071669905233e-04 -5.6491959787860793e-05 1.5762341909211158e-05
3 -1.6525210356374626e-02 -1.0700896145717401e-02 -1.2466738605043531e-02
4 5.0895222294107621e-04 -3.7419904027191864e-02 -5.2521332284173328e-02
5 8.5578946640613932e-04 8.0514060368270612e-05 1.6089100898761840e-04
6 1.0911859985057617e+01 -7.9829483219779238e+00 1.1645117315742368e+01
7 -4.1062783933935310e-03 -1.1807936887044700e-03 -1.9906886909716232e-03
8 1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797629e-03
9 -1.5567285888326300e-02 1.4722366247268678e-02 -1.1953767152526006e-02
10 1.8805531793129020e-04 3.7820400166769380e-04 1.4614304834967978e-04
11 -1.4864493912745413e-03 -1.0424975640019400e-01 -1.0816074777358338e-01
12 -1.4904584977612991e+00 4.2295428937343154e+00 1.1884379359045845e+00
13 -1.1886876552110487e-01 2.9541662205201210e-02 -4.8308607756837312e-02
14 -4.1308859452544325e-02 -1.3119548152383642e-02 1.5120405320455521e-01
15 1.5979084315925551e+00 -4.1789376696436884e+00 -1.1491971372792762e+00
16 9.0310163053403689e-04 6.6079222833707125e-04 3.6708366832548463e-05
17 1.8715075729367286e-03 2.1147818438202660e-04 4.1547470949003795e-03
18 -3.0456290625963053e-02 -1.9427008524387408e-02 1.3856334852879930e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
21 6.4422979624128504e-03 1.1468754348007311e-03 6.8525347184504181e-04
22 -7.5216145678175326e-04 1.1318396788931422e-04 -9.2834078115900081e-04
23 -5.5282158633416776e+00 3.3673691649465551e+00 -5.7944723588252627e+00
24 5.8210356160171721e-02 7.7028326238927830e-02 1.0457588922155144e-01
25 -1.4075156519665108e-01 1.8202248246942852e-02 -2.0674716237672969e-03
26 1.1435050190904378e-01 8.6100147519948857e-03 2.0290916519561344e-02
27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
20 -6.8134551323710381e-03 -9.2563232531751730e-04 -2.5011200860506922e-04
21 6.5798593112743045e-03 1.0885497409975256e-03 5.0300594748037633e-04
22 -7.0187004021510387e-04 1.0724877221923791e-04 -8.7584649012749393e-04
23 -1.0963098689741154e+01 8.0069723546503138e+00 -1.1637002224325569e+01
24 4.2791276882800683e-02 7.5413656281613561e-02 9.2510054641216644e-02
25 -1.6396876440827649e-01 1.5180752630597804e-02 -5.8364823335845511e-03
26 1.2677571346204791e-01 9.1980780160173560e-03 2.1458873742780590e-02
27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03
...

72
unittest/force-styles/tests/atomic-pair-eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:21 202
epsilon: 6e-12
prerequisites: ! |
pair eam
@ -51,41 +51,41 @@ init_forces: ! |2
30 -3.1599376372206285e+00 1.2411259590817284e+01 -3.3705452712365678e+00
31 -4.7553805255326385e+00 2.0807423151379889e+00 9.7968713347922520e+00
32 4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00
run_vdwl: -373.391968845895
run_vdwl: -368.628082866892
run_coul: 0
run_stress: ! |-
-3.9486584521928921e+02 -4.6496789731503287e+02 -4.1710147439167230e+02 1.8213412417225918e+01 7.6724894655356990e-01 1.2094096020347751e+01
-3.9249694064943384e+02 -4.6446111054680068e+02 -4.1341521022304943e+02 1.9383267246544207e+01 1.1036774867522274e+00 1.2092041596769240e+01
run_forces: ! |2
1 3.6065103849699045e+00 3.3850045614132207e+00 -3.2099404138932623e+00
2 1.5272319527262948e+00 5.1159618338837785e+00 1.4386822600145812e+00
3 8.8889124738980918e-01 -1.2549265126891047e+01 -7.6286300397668594e-01
4 -2.5149887025850397e+00 -5.1630477798480570e+00 -5.7927560583462672e+00
5 -2.7577319227244645e+00 7.7337372091604548e+00 -1.6161053768723057e+00
6 2.9829137219776214e-01 4.9518159754561530e+00 -6.3319133869644395e-01
7 -8.7309179105045454e-01 3.7242971801707845e+00 3.1667500872406640e+00
8 7.4988511941697533e-01 -5.2345536588071431e+00 -6.0694489025296816e+00
9 -5.6748652076462358e+00 -3.6155005353015071e+00 -3.8960205269341404e+00
10 -1.6985487726686137e+00 3.3586465595355084e+00 -3.9313302972887927e+00
11 3.0645290480838572e-01 -1.1180223984570464e+01 6.5832137421123793e+00
12 -4.4891921700259259e+00 -4.1479969157236125e+00 4.6314455848788976e+00
13 4.3217028924633798e+00 -3.6856204342215526e+00 -3.0397864454471007e-01
14 -2.5849914165064791e+00 7.5606403552492631e+00 2.3174690493052812e+00
15 1.1796272962344825e-01 5.7288100295841273e+00 -9.7607016326974527e+00
16 5.7880766878599035e+00 -2.4198072924487954e+00 3.0510124864169175e+00
17 2.6948634470284509e+00 4.9491285704784609e+00 2.8470505948517495e+00
18 -1.3885896269096671e+00 -1.7319937370044067e+00 -1.4698594584041307e+00
19 1.3993184597150856e+00 -1.1797240539240288e+01 4.4955145029417165e-01
20 -3.6118153030813107e+00 -4.8252169436387415e+00 5.1301467326004531e+00
21 -1.3245618504865346e+00 1.0413638773882186e+01 2.6136063969881778e+00
22 -3.6531531607884909e-01 -1.2221686471408978e+01 3.4297492050278428e-01
23 2.1591154306812275e+00 -8.2020156536692501e-01 -4.8505116467226950e+00
24 5.8317944566992397e+00 -3.8285931693700967e+00 7.1438153964941540e+00
25 8.3117675961795374e+00 7.0110643410720712e+00 -3.1321086296778664e+00
26 -2.9593072762046271e+00 -7.3717349777414354e-01 5.3317823136164080e+00
27 -2.8851089719213050e+00 -8.5425149524249200e+00 -6.6688154620289044e+00
28 4.7313345552455530e+00 6.4894520960747961e+00 4.4358188230991802e+00
29 -6.6981970679986054e+00 1.1511660045027632e+01 -2.4612864290500908e-01
30 -2.9580050013088357e+00 1.2189750141569929e+01 -3.2455167441500277e+00
31 -4.5434783129378431e+00 1.9394948274115187e+00 9.6218495408601559e+00
32 4.5945894731298269e+00 -3.5624658959292090e+00 -3.5158925996075792e+00
1 3.8648745061436549e+00 3.2153530119060876e+00 -3.2776964378827809e+00
2 1.5395023772635832e+00 5.3728946493746328e+00 1.5705551331765530e+00
3 9.6439342910815462e-01 -1.3140554128998806e+01 -9.0381655603046884e-01
4 -2.5080764903528223e+00 -5.2101455423737706e+00 -5.8901759169886310e+00
5 -2.8518529990906187e+00 7.6654911378431052e+00 -1.6110386516436834e+00
6 2.0654307225844221e-01 5.1877283294983574e+00 -5.9100817552674811e-01
7 -9.7192789771442745e-01 3.5326749404690498e+00 3.2261023355359058e+00
8 7.5059354130908207e-01 -5.2942992341744253e+00 -6.2390200883690241e+00
9 -5.8494569092278610e+00 -3.7473000064784929e+00 -3.9401401772571027e+00
10 -1.7979370846789302e+00 3.6981920584497829e+00 -3.8889476404944059e+00
11 3.5475565180840984e-01 -1.1327326310762574e+01 6.7138132245101128e+00
12 -4.4666682057995537e+00 -4.1277593874530858e+00 4.6909478963337934e+00
13 4.4719553517377983e+00 -3.8318369944181176e+00 -2.6779766300763541e-01
14 -2.7302858919010604e+00 7.7804651786773276e+00 2.4955341765160828e+00
15 1.8476110630581924e-01 5.9064091583222345e+00 -9.9139839508001106e+00
16 5.8469269793993535e+00 -2.2621009546197075e+00 2.9856827293028521e+00
17 2.7553353171571593e+00 4.9217297032412874e+00 2.9074238621941570e+00
18 -1.4802668189179600e+00 -1.7372348119855912e+00 -1.6045171198770904e+00
19 1.4800740855771553e+00 -1.2239437648932398e+01 4.9816445821272770e-01
20 -3.6607569568202685e+00 -4.8715080450687225e+00 5.2576467666477402e+00
21 -1.3492965780402633e+00 1.0609379062991749e+01 2.7008869206124682e+00
22 -3.5208582233992636e-01 -1.2268782932135997e+01 3.7986349777635808e-01
23 2.1310751326456043e+00 -9.7857014532091580e-01 -5.0655619672118393e+00
24 6.0402733942654301e+00 -3.8590587466065021e+00 7.2720380032016676e+00
25 8.4434130422863714e+00 7.0614902021934034e+00 -3.1805207683877694e+00
26 -3.0882278058556731e+00 -7.7065083250351485e-01 5.3318961108181098e+00
27 -2.9654598223018827e+00 -8.6646399517253716e+00 -6.7850422987819936e+00
28 4.9355194061872822e+00 6.6281159364074878e+00 4.6428802157733715e+00
29 -6.7594523076675728e+00 1.1850266906155818e+01 -3.1882316602533856e-01
30 -3.1568872205983745e+00 1.2411929968707108e+01 -3.3715546239305563e+00
31 -4.7548821693326886e+00 2.0782081646827288e+00 9.7950447665291271e+00
32 4.7735245871865910e+00 -3.5891227353621598e+00 -3.6188348949258478e+00
...

72
unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/alloy
@ -49,41 +49,41 @@ init_forces: ! |2
30 -7.7628811007199061e-01 -1.1864112261858684e+00 -1.7057845890523824e+00
31 -5.5170344013648301e-02 -2.3455335239818620e+00 1.3686542848487442e+00
32 -4.4069686170352860e+00 -9.2275646480965812e-01 -2.8237489589371051e-01
run_vdwl: -119.01346314091
run_vdwl: -118.721845820838
run_coul: 0
run_stress: ! |2-
5.0163665030040001e+01 4.7680228852249961e+01 4.6077773225979605e+01 3.3830790498090906e+00 -1.1731598776842909e+00 -2.6694718068658267e+00
5.1008838955726937e+01 4.8584006717520772e+01 4.7099721534677649e+01 3.5410070434379857e+00 -1.0820463688123025e+00 -2.7574764800554417e+00
run_forces: ! |2
1 1.6656370951687224e-01 1.2668180632727586e+00 4.6512485297556683e-01
2 -4.6355934712710534e-01 -1.8865492277456797e+00 8.8559398025617497e-01
3 -9.4063094819583548e-01 3.9885554759284059e+00 -1.0651876560035394e+00
4 3.1809989421285695e-01 -1.5735553215512343e-03 -1.0739457289106022e+00
5 1.3107085701461587e+00 2.7000436252294420e+00 9.6663082860580274e-01
6 9.4560513816795355e-01 4.8856711744784481e-01 -1.4777906111423750e-01
7 -1.2462601122119747e+00 1.8233940025762738e+00 -3.9005272587655360e-01
8 -1.5724236097150643e+00 -1.0326685877501389e+00 1.2613834765742475e+00
9 6.6499600201055986e-01 -1.2048800840156759e+00 -6.0041236575467516e-01
10 -4.2918690454462260e-01 -3.2102647210747581e+00 -2.2423530055534227e+00
11 -8.9306521974511965e-01 -7.3609588764692946e-01 7.7858707603166932e-01
12 8.6395200517054016e-01 -1.5981432915146632e+00 -2.1679477568839745e-01
13 -6.4494400058042478e-01 6.2756955493634248e-01 -1.0012212508165597e+00
14 1.4121457183669881e+00 -3.8145518370890946e-01 1.4374334735700072e+00
15 -8.0012105256118471e-01 3.3826645187577792e-01 -4.4188948688375512e-01
16 1.9512996642081428e+00 -1.8484269993310276e+00 7.6647387636667308e-01
17 9.6847667918444036e-01 2.8004906783494139e+00 -3.0748007851388115e-01
18 -2.8449746205170134e+00 -6.1824996554122424e-01 -1.3472806126411994e+00
19 -3.2477430400820975e+00 -1.3687972228229346e+00 8.3236229178971677e-01
20 5.9315059333536402e-01 6.0128565847431148e-01 -9.1217508958587568e-01
21 3.5879727016607603e+00 5.5038586867508599e-01 9.8753442724867704e-02
22 1.5511768770985568e-01 -1.4315503989159941e+00 -3.5655100825750630e-01
23 8.5405829958739810e-01 2.5896581671113488e+00 -1.5824438465222816e+00
24 2.1822151145920117e+00 1.9809861442953116e+00 1.5846435537420727e+00
25 1.1642513964511370e+00 7.8654670449493508e-02 -9.5490964373690435e-01
26 -8.8370436766026839e-01 -3.0720569678955640e+00 2.5586883908525340e+00
27 1.0905263045646054e+00 -9.2089563796464990e-02 9.5183608542272730e-02
28 -2.2483303095995844e-01 1.1477992712823375e+00 1.4903422943362210e+00
29 1.0962449966023380e+00 1.8651010391452665e+00 -2.5090548124359832e-02
30 -7.5204116181154745e-01 -1.1523526863157827e+00 -1.6322014962960107e+00
31 -9.0957260597904349e-02 -2.2978996297940468e+00 1.3386614339051799e+00
32 -4.2909397991778597e+00 -9.1452181585807046e-01 -2.6209419999324374e-01
1 2.2192658266602311e-01 1.2875270717533405e+00 4.7868793143818650e-01
2 -4.6202241252919102e-01 -1.9111539745262807e+00 9.0087149806221845e-01
3 -9.9739093402473189e-01 4.2233685362072730e+00 -1.0727636906172522e+00
4 3.2501320003273498e-01 -2.3155498364564486e-02 -1.0815511271656340e+00
5 1.3537414481437227e+00 2.7984236239921430e+00 9.5292168906981378e-01
6 9.4791088684668612e-01 4.8222508883366189e-01 -1.5076112557910848e-01
7 -1.2744330329859861e+00 1.8312828604449318e+00 -3.7376160068293307e-01
8 -1.5669798546973497e+00 -1.0512178414830131e+00 1.2898756648841769e+00
9 6.5261543966956259e-01 -1.1760207067444297e+00 -5.7912358305492573e-01
10 -5.3281740358239493e-01 -3.3260478846662753e+00 -2.3676046954618970e+00
11 -9.1281874389827766e-01 -7.2223712608354740e-01 7.9972707230674500e-01
12 8.4656613151610360e-01 -1.6519677424198445e+00 -2.3251797243559619e-01
13 -6.2957763504845210e-01 6.7296465889236812e-01 -1.0458357260181776e+00
14 1.4251189605838193e+00 -4.9728101200725983e-01 1.5254743318238351e+00
15 -8.1242855179559792e-01 3.5430972054101240e-01 -4.6017894732493059e-01
16 2.1015126244981928e+00 -1.9108151804063827e+00 7.9183862922076376e-01
17 9.8563480725719543e-01 2.8778103984484851e+00 -3.1035471800725700e-01
18 -2.9476328637907891e+00 -6.4505338942118984e-01 -1.3892310952794205e+00
19 -3.3804834962128480e+00 -1.4401929962999240e+00 8.8110508676473287e-01
20 5.9658819954869635e-01 5.8562697586314616e-01 -9.3301722230442219e-01
21 3.6994932537123466e+00 6.1650230331283096e-01 5.8971362009639372e-02
22 1.3844685029913997e-01 -1.4732999490314462e+00 -3.5844298830982746e-01
23 8.6137551032010662e-01 2.6792173029184680e+00 -1.6497668769607996e+00
24 2.2889671664217670e+00 2.0463367980607261e+00 1.6421856852680501e+00
25 1.1926018888018013e+00 6.6942192347533458e-02 -9.7581217297774292e-01
26 -9.5040327407173952e-01 -3.2454149716402760e+00 2.6649139048917272e+00
27 1.1113561171604389e+00 -8.7057638492284095e-02 1.2120466161552276e-01
28 -2.0701612494222044e-01 1.1598447258383562e+00 1.5296377847108658e+00
29 1.1677638663315946e+00 1.9370791128310514e+00 -3.7309040310851985e-02
30 -7.7600866508395150e-01 -1.1857738452823672e+00 -1.7044214878692550e+00
31 -5.8060137522569472e-02 -2.3464015355285261e+00 1.3683818828203740e+00
32 -4.4085598036238327e+00 -9.2637007788771664e-01 -2.8334311452661692e-01
...

72
unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/alloy
@ -50,41 +50,41 @@ init_forces: ! |2
30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01
31 -1.2722584214742627e+00 -5.4089290760925913e+01 3.1561919199814835e+01
32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00
run_vdwl: 13786.8231164129
run_vdwl: -2737.72416936454
run_coul: 0
run_stress: ! |2-
1.5453045758769322e+04 1.4324564159674677e+04 2.0339719265203443e+04 -4.3703985097767946e+02 -2.4828700331963387e+03 2.6371860977250767e+03
1.1764787620345819e+03 1.1205547781193936e+03 1.0863293163772205e+03 8.1706260194005594e+01 -2.4940094344791824e+01 -6.3614824113069091e+01
run_forces: ! |2
1 -4.1235070358044668e+03 -1.6712537087260520e+02 1.0285277274671405e+02
2 -1.7134569288200307e+03 5.6109874495911788e+02 1.5833880163322276e+03
3 7.0660491674313198e+02 1.9980947258588313e+02 3.5478310177110654e+02
4 -1.5805950092619483e+02 -6.3394860464941223e+02 -8.2522020103607667e+02
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9 1.1337966507234950e+02 -5.0396233184210274e+02 3.8179698908837901e+02
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13 -2.4471242994052943e+02 -5.4264102607261248e+02 5.7696771921238803e+02
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15 -4.7634536416265757e+02 -1.2625516023855369e+03 -1.7806430239510260e+03
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17 -1.2156159328353722e+03 -4.3257815608069222e+02 -2.1345521131784184e+02
18 3.0311750850899085e+02 3.4429089555337634e+02 -7.3709708806569211e+02
19 1.2045122218993008e+03 -9.7593750646130115e+02 5.4415371253339413e+02
20 -1.1696081099778976e+02 -8.3225560965708397e+01 -7.0457470193503610e+01
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22 -2.9312564165085789e+01 -5.9822361803207244e+01 -8.0777528003416975e+01
23 1.1532179753142128e+02 7.6103559438211857e+02 -5.6029347839975253e+02
24 -1.3770034997569403e+03 -2.7507426940749690e+02 3.3464942960699618e+03
25 5.1243904877932528e+02 -2.7117746030266056e+02 3.9984232018061857e+02
26 1.0172211816330166e+03 -9.5258495026630271e+02 -3.7013789400208348e+03
27 -9.3684148116058168e+02 4.9006556088962077e+02 4.5089073710681362e+02
28 2.6547988549156607e+03 5.0325157403920798e+02 5.1846329264498172e+03
29 1.3361686744155759e+03 2.5910193783558044e-01 1.0501345350932138e+03
30 4.1083282961451374e+02 6.3716214702024570e+02 -3.1059177937091081e+03
31 2.2436377537176998e+02 -5.0079917535823370e+02 6.8158392999295666e+02
32 -2.4717482535028950e+02 -1.4570181605226253e+02 -2.8412607206596545e+02
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4 7.4997116028785911e+00 -5.3822960731896075e-01 -2.4941180239136909e+01
5 3.1228045485774874e+01 6.4550168040554269e+01 2.1975271933409303e+01
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10 -1.2301595828966398e+01 -7.6723267028163534e+01 -5.4616751251739139e+01
11 -2.1053519025903988e+01 -1.6655560219629507e+01 1.8444105138289942e+01
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13 -1.4517306552848233e+01 1.5524339212691846e+01 -2.4124614349629418e+01
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15 -1.8736516364405116e+01 8.1752295716530909e+00 -1.0611792110769416e+01
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18 -6.7997051750314455e+01 -1.4876614368436783e+01 -3.2047784456421340e+01
19 -7.7986251495199525e+01 -3.3230621033526660e+01 2.0326051958056802e+01
20 1.3757182474823544e+01 1.3503788606458833e+01 -2.1516965847781236e+01
21 8.5340963288906082e+01 1.4224649989147103e+01 1.3533645495561113e+00
22 3.1918813078584041e+00 -3.3981741003314589e+01 -8.2633704276541522e+00
23 1.9877430254014339e+01 6.1810423273894180e+01 -3.8049012439606280e+01
24 5.2812297164903235e+01 4.7203457045661935e+01 3.7884742288132436e+01
25 2.7510773686545477e+01 1.5412717577193131e+00 -2.2507949490608922e+01
26 -2.1926819334710338e+01 -7.4876348493828488e+01 6.1480258633235259e+01
27 2.5634970628871173e+01 -2.0037347996759354e+00 2.7955384049417535e+00
28 -4.7682426026975904e+00 2.6752103367898396e+01 3.5282720194883531e+01
29 2.6940168781514210e+01 4.4686979293815888e+01 -8.6087548761187205e-01
30 -1.7901284649638569e+01 -2.7349739804895563e+01 -3.9321507127612932e+01
31 -1.3377293698834705e+00 -5.4122684379020313e+01 3.1562239151932097e+01
32 -1.0169803840306297e+02 -2.1373902639259313e+01 -6.5418407335334035e+00
...

72
unittest/force-styles/tests/atomic-pair-eam_cd.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -50,41 +50,41 @@ init_forces: ! |2
30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
run_vdwl: -77.65496555698
run_vdwl: -77.4214727154924
run_coul: 0
run_stress: ! |2-
2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01
2.9493005554949598e+01 2.9172864836203829e+01 2.2312049668403862e+01 7.8487811034540371e+00 -9.4002654430986221e-01 8.4333891294706553e-01
run_forces: ! |2
1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00
15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
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21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01
24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
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30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
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2 -9.3063213508892476e-02 -2.0943525263831045e-01 5.1418332142915046e-01
3 -9.4174637538704542e-01 1.1067903956345688e+00 -6.0583856060193098e-01
4 4.2518836600597681e-01 -9.7225735217006137e-01 -9.7096803434435552e-01
5 -7.4473824294582336e-01 5.6412777829498040e-01 5.0761588777114730e-01
6 -5.6207213872800210e-01 6.4697180722698033e-01 -5.0413554727898069e-01
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8 -2.5146754077012379e-01 -1.5314223283789183e+00 -5.6180884487275307e-01
9 -4.2065026415648299e-01 -3.0012653666354494e-01 -9.5398795450643878e-02
10 -2.7926186237834588e-01 -1.1038019019167825e-01 -7.1505472329715114e-01
11 -7.8414686105650222e-01 -6.3084581051386290e-01 6.2722171718795280e-02
12 1.6042803500198315e+00 -9.5194576608419590e-01 -5.8160109224202705e-01
13 5.1925885949851280e-01 6.7785482820868648e-01 -4.2199669927323469e-01
14 4.9632983592170749e-01 -4.1009971270040230e-01 1.3869678137500503e+00
15 -7.6956669350889784e-01 1.5445811342149824e+00 -1.1151791103577440e+00
16 2.3747530411383115e+00 -1.1516721831955303e+00 -8.5704463787631124e-01
17 4.6563659191327150e-01 1.9859819319218000e-01 9.4706624039981713e-01
18 -3.9269243711753541e+00 -1.5587662665761899e+00 -1.9177849326264931e+00
19 -2.4644648543759655e+00 -3.1409373246448427e+00 3.7058401077037761e-01
20 5.4232644123583562e-01 -4.8103762797043198e-01 3.1771610541229584e-01
21 1.5529077159259050e+00 1.8152703450049612e+00 1.1502984261761080e+00
22 -2.8226102272893133e-01 -2.0644971613909169e+00 8.6917712249102400e-02
23 1.2431189511123264e+00 1.8632749105674307e+00 -3.5386487610514034e-01
24 4.6088730019813458e+00 2.0903958045539706e+00 2.3394009342678275e+00
25 2.5705812790338722e+00 1.5005389379107170e+00 -1.3066543303878558e-01
26 -1.5154308638545686e+00 -1.6741386775347213e+00 1.0389133412368403e+00
27 1.9849560670453528e-01 3.7153404234395843e-01 7.7439462825639876e-02
28 -3.6543031917768992e-01 2.5751811596051138e-01 1.2617229327865076e-01
29 1.4842316157731708e+00 3.4938912113011065e+00 -3.6602806750883499e-01
30 -4.8361802726671183e-01 6.8017187848086791e-01 -7.2852708973001534e-01
31 -8.5705889766178311e-01 -1.3646134086814514e+00 2.4555907661446867e+00
32 -2.6168175967031684e+00 -1.5359331290677014e+00 -6.7619787612970073e-01
...

72
unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd/old
@ -50,41 +50,41 @@ init_forces: ! |2
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
run_vdwl: -77.5908146669562
run_vdwl: -77.3586232494724
run_coul: 0
run_stress: ! |2-
2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01
2.9392159617306476e+01 2.9067390891336895e+01 2.2108618910688079e+01 7.8809332873995865e+00 -9.4254846573098539e-01 8.0805977962507369e-01
run_forces: ! |2
1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01
2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01
3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01
4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01
6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01
7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01
8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02
12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01
14 5.0915603335540283e-01 -4.0999165632064422e-01 1.3825486730786496e+00
15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00
16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01
18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01
20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01
21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00
22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02
23 1.2240069186776739e+00 1.8337840117671826e+00 -3.2452205560407349e-01
24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00
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26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01
27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02
28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01
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30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01
31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00
32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
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3 -9.0668915609970957e-01 1.0605950959305914e+00 -5.8412873519573139e-01
4 4.2440030668674272e-01 -9.7152149236359708e-01 -9.7203276023952911e-01
5 -7.4578452592475319e-01 5.6698832989519810e-01 5.0364229948636619e-01
6 -5.5680726913527290e-01 6.4360843999878714e-01 -5.0377105499986208e-01
7 -1.1004504399427040e+00 1.2920541310582350e+00 -5.4522047736985335e-01
8 -2.4672898361960902e-01 -1.5349217321816389e+00 -5.5289483232744185e-01
9 -4.1840591312181830e-01 -2.9704030763913042e-01 -9.5126359430470667e-02
10 -2.7519038647454508e-01 -9.8503204588900023e-02 -6.8990373455511533e-01
11 -7.8641160332266336e-01 -6.3346572870871598e-01 5.2905243155403965e-02
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13 5.1452191230083666e-01 6.8307121314152219e-01 -4.2797039997991737e-01
14 4.9988366613996021e-01 -4.3379020859390205e-01 1.3707645110610869e+00
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19 -2.4639076382108960e+00 -3.1405055406605653e+00 3.6978113694169001e-01
20 5.3680618084786547e-01 -4.8020114527314689e-01 3.2061960959035052e-01
21 1.5334781879131403e+00 1.8075942933826259e+00 1.1362896811848890e+00
22 -2.8446349643183494e-01 -2.0625982414769140e+00 8.6617423257035864e-02
23 1.2425466308608755e+00 1.8640612377600028e+00 -3.5454468256892469e-01
24 4.6095191299871425e+00 2.0910370520912451e+00 2.3361701267661661e+00
25 2.5746012625531431e+00 1.5054836785640557e+00 -1.2800581093603744e-01
26 -1.5223104973930786e+00 -1.6390812220867064e+00 1.0171495764705401e+00
27 1.6678015738184618e-01 4.0053606104379830e-01 7.5317898695952762e-02
28 -3.3457606148676128e-01 2.2428550821961282e-01 1.1598496491497567e-01
29 1.4961049242501856e+00 3.4768707544037496e+00 -3.6381109815491136e-01
30 -4.8077950891165194e-01 6.7938904298741087e-01 -7.2807334814722402e-01
31 -8.5412100611225217e-01 -1.3537897416138192e+00 2.4664269976020421e+00
32 -2.6175320102692088e+00 -1.5218719683694502e+00 -6.7453825839107562e-01
...

72
unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -51,41 +51,41 @@ init_forces: ! |2
30 -1.1158262405262278e+01 1.5645450981201224e+01 -1.6793195768740453e+01
31 -1.9746718194509157e+01 -3.1423401701143103e+01 5.6625794900273171e+01
32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01
run_vdwl: 50833.2095623296
run_vdwl: -1785.32443012494
run_coul: 0
run_stress: ! |2-
1.1422757276809535e+06 6.4698538309370563e+05 4.1051148563743685e+05 9.5363304679863315e+04 -1.8362039585635814e+05 -1.1661012466179531e+05
6.8033307307183838e+02 6.7295080184729852e+02 5.1465049023351878e+02 1.8108364252022736e+02 -2.1656087785470721e+01 1.9438707865457804e+01
run_forces: ! |2
1 -6.8825417922686768e+02 -6.9446834170851105e+01 -8.7132365430256675e+02
2 -7.6357102464059423e+01 1.1233035238477735e+03 -6.8826275473684734e+02
3 -3.9919676312365674e+05 -2.9469092131577787e+05 4.7182000013219702e+04
4 8.2866585144562814e+03 2.1987889627894288e+03 -7.3269584596262494e+03
5 4.6327746018426421e+02 -4.2009134275606988e+02 -2.3788165159758432e+03
6 -8.7269440254898623e+00 -4.2871068258170464e+00 -2.8071174977249292e+01
7 -4.4527084366606331e+01 1.2083311421562198e+02 1.4090365320304448e+02
8 -7.4661838460394392e+03 -1.1211419092422277e+03 -9.9785680647352146e+03
9 -4.6751202227701106e+04 -4.5455389599126021e+04 6.9310666457731480e+04
10 1.7089467526999974e+03 1.5998419382683530e+03 3.7660701226776137e+03
11 -1.2156739748086090e+03 -2.5965260670035136e+03 1.0931787195989884e+03
12 -9.1471177123677103e+02 8.8769239275792152e+03 2.4590954021189071e+02
13 1.8896681608363186e+00 4.8691607259253598e+00 -1.2350445460363511e+00
14 3.2489354130384342e+01 -1.8199012589513384e+00 -1.2103425811994835e+01
15 -1.7479956445491289e+03 -1.6324715355756241e+03 -3.8088738011660262e+03
16 -6.0049578751180659e+05 6.0547722741760830e+04 2.7117954880042735e+05
17 1.0955176820986504e+06 -7.3097457868151064e+05 3.0732902700087085e+05
18 9.6833281561496960e+01 2.3040573196963862e+02 -5.8045206738908939e+02
19 1.7252084357421229e+03 -1.1971214382248465e+03 9.6479329686047492e+01
20 1.3147736477952492e+04 4.5528169367928685e+03 1.4550409304372291e+04
21 -6.4190745440347182e+03 -5.4746193210828221e+02 9.9912667127815548e+03
22 5.9705595976766385e+05 -7.3498559170154767e+04 -2.8830207944910158e+05
23 9.7820842419642599e+02 -3.4289927091667382e+03 1.0679111325906649e+03
24 -9.4115440774054550e+03 1.4868082917729362e+04 9.5344712883688589e+03
25 -6.2964336519821582e+05 1.0487031227925373e+06 -4.2163928496549878e+05
26 -1.2400361710263704e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
27 -2.0206241875051242e+03 8.9736344917421536e+02 2.7371544379914650e+02
28 1.2720985720833842e+02 1.6004798320652955e+02 1.3546485540637434e+03
29 -1.1522875720670545e+04 2.1859177429597163e+04 6.6026924351739308e+03
30 -8.8479117293965324e+00 3.9144652621120195e+00 -2.5741472917180985e+00
31 1.6062724190796649e+02 -3.5009702848199694e+01 1.5780906691469243e+01
32 -1.5462086679694005e+03 -9.9085693678646985e+03 -6.7979735229861662e+03
1 8.6426612188042267e+00 -4.2968301463703457e-01 -5.3199186588320311e+00
2 -2.1467811497373863e+00 -4.8270038148443453e+00 1.1859520060861293e+01
3 -2.1716065799298011e+01 2.5527833997156343e+01 -1.3974546651012330e+01
4 9.8093031543274520e+00 -2.2427811949220480e+01 -2.2395409615316531e+01
5 -1.7177730277386701e+01 1.3012053735978336e+01 1.1709927434466163e+01
6 -1.2964380870217468e+01 1.4921355739606131e+01 -1.1631291728928117e+01
7 -2.5426169715050303e+01 2.9877684865108133e+01 -1.2657792057357108e+01
8 -5.8004178326958673e+00 -3.5320315935875676e+01 -1.2961129217809127e+01
9 -9.7001978919774103e+00 -6.9206100816628631e+00 -2.1989686831596766e+00
10 -6.4426870970421612e+00 -2.5455557423026414e+00 -1.6494349718824544e+01
11 -1.8085718545391252e+01 -1.4548964940670663e+01 1.4475333756164674e+00
12 3.7005784706479012e+01 -2.1964295566058219e+01 -1.3414655175940847e+01
13 1.1975427422552627e+01 1.5631029586746266e+01 -9.7306415677117393e+00
14 1.1445242526928594e+01 -9.4593889597527170e+00 3.1982303564901798e+01
15 -1.7753961544659674e+01 3.5630164934394323e+01 -2.5723510132857481e+01
16 5.4775368058105755e+01 -2.6561435081659944e+01 -1.9769702322012346e+01
17 1.0738493944332602e+01 4.5817981361271150e+00 2.1843652023568254e+01
18 -9.0614436392010290e+01 -3.5967561219443716e+01 -4.4255898030991133e+01
19 -5.6869494739254222e+01 -7.2475529736181386e+01 8.5468473313466848e+00
20 1.2507311554872821e+01 -1.1094362879068422e+01 7.3288657391176493e+00
21 3.5823671538621468e+01 4.1878649277746923e+01 2.6530450330697072e+01
22 -6.5198245556583236e+00 -4.7621968107610357e+01 2.0118481319047308e+00
23 2.8682406311851242e+01 4.2980463065222622e+01 -8.1614048713182470e+00
24 1.0636048284757098e+02 4.8240449975585648e+01 5.3976159533253629e+01
25 5.9300509546032004e+01 3.4609951856445953e+01 -3.0144470814625772e+00
26 -3.4964514832186644e+01 -3.8627782680337909e+01 2.3971762126672754e+01
27 4.5783157240688315e+00 8.5718442911961006e+00 1.7876837406773340e+00
28 -8.4260647171512666e+00 5.9387032928012662e+00 2.9085991174327255e+00
29 3.4257714254483403e+01 8.0614532317621709e+01 -8.4411535953769139e+00
30 -1.1159009676254385e+01 1.5693385865352878e+01 -1.6810437188972131e+01
31 -1.9777374262928600e+01 -3.1480195407933159e+01 5.6647953637063331e+01
32 -6.0357862910131068e+01 -3.5437435819830199e+01 -1.5597849849696992e+01
...

72
unittest/force-styles/tests/atomic-pair-eam_fs.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
@ -49,41 +49,41 @@ init_forces: ! |2
30 -1.0374660230195671e+00 -1.1402475422746554e+00 -1.7211546087860548e+00
31 -1.0712777798403222e-01 -2.4507774686205819e+00 1.0846841028356100e+00
32 -4.7946208495149687e+00 -2.9144866547588686e+00 -1.3852412930860005e+00
run_vdwl: -109.421760327124
run_vdwl: -108.277148649431
run_coul: 0
run_stress: ! |2-
9.7321790151683032e+01 8.9726181847598752e+01 8.5108697468923864e+01 5.4985923819753797e+00 -2.2363627964466568e+00 4.7695776857019978e-01
9.9846864346759972e+01 9.1717939805174794e+01 8.7564501381757196e+01 5.9037090269161174e+00 -2.1310430207577928e+00 3.4797921426392381e-01
run_forces: ! |2
1 1.2679194886054646e+00 2.6787268858296414e+00 9.7023827299581675e-03
2 -5.5815898277144038e-01 -2.3090914306107573e+00 7.7129085256173746e-01
3 -9.0701490664425277e-01 3.9988150514788630e+00 -9.0008377838410702e-01
4 2.1760036877107486e-01 -3.5592028900505723e-02 -1.3241879269726802e+00
5 8.7191382908658766e-01 5.5025947096510439e+00 1.2269578107092691e+00
6 1.4320309112831469e+00 2.0271259799586265e+00 -4.5496868330302566e-03
7 -2.0055825566447965e+00 3.2691589608305760e+00 1.0134836971121294e-01
8 -1.4686427349869116e+00 -1.2816756190774403e+00 1.2930511003067942e+00
9 -6.4120552539828712e-01 -2.4385069051766362e+00 -1.6951251844611397e+00
10 -6.2209257619918201e-01 -3.4962227672673376e+00 -3.7799754582118790e+00
11 -1.5341640045915756e+00 -3.6794922955899305e+00 2.3169074025641407e+00
12 1.0716306131848929e-01 -3.1612337564358306e+00 5.4689025366733734e-01
13 -3.4865083527509999e-02 6.2163633221569436e-01 -1.2767015747690553e+00
14 1.4759289180607154e+00 -1.9983903928235117e-01 1.3165181136760309e+00
15 -1.0859468934837868e+00 5.7512146638833528e-01 -1.9208548742570955e-01
16 4.2650302076169417e+00 -3.3898349033764879e+00 1.5150959333645790e+00
17 1.7075552543987051e+00 4.2197797415562528e+00 6.8658143676544903e-01
18 -2.9282428817784707e+00 -8.1722879256446568e-01 -1.2768017170708874e+00
19 -3.3028429922142437e+00 -1.4969402957853979e+00 6.6796170315879078e-01
20 8.2458362952654385e-01 8.3101411589898766e-01 -1.1162304568819137e+00
21 4.1973022930400949e+00 3.2131020492334490e+00 9.9992489898285064e-01
22 -2.1782086247662638e-01 -1.8782889044649795e+00 -3.3002646429455057e-01
23 1.3378055708885839e+00 2.8417725691838442e+00 -3.3299911840808853e+00
24 2.3314022784432149e+00 2.1821654533604953e+00 1.6556156861679943e+00
25 1.4357165303696771e+00 4.2664400867737490e-01 -9.4597021021657834e-01
26 -1.7463565218649646e+00 -4.0460118685059721e+00 4.3667870871022822e+00
27 4.1107143320055650e-01 -1.1331997756369530e+00 -7.2860925822132971e-01
28 -4.1072299435514803e-01 9.1485902771452987e-01 1.3319976358714796e+00
29 1.1026069599653305e+00 2.0767178601615672e+00 -1.4719919616790900e-01
30 -9.3823645826167124e-01 -1.0624295742838414e+00 -1.6161620718496021e+00
31 -1.4173053658599111e-01 -2.3849422802844553e+00 1.0354387068087780e+00
32 -4.4420042227902661e+00 -2.5687039748959393e+00 -1.1783697183074275e+00
1 1.4118121813562743e+00 2.7986160003269456e+00 -9.3260847771264879e-02
2 -5.5717737760628028e-01 -2.3640743642322706e+00 7.8881993406836970e-01
3 -1.0777447884744453e+00 4.5488322661135800e+00 -1.0128934564625112e+00
4 2.3473230761964739e-01 -8.2164840352704160e-02 -1.3320723631276825e+00
5 9.9007151763533541e-01 5.9857914499694154e+00 1.2063707380594624e+00
6 1.4318147451955585e+00 2.0530489140488286e+00 1.5568098970824121e-02
7 -2.3030294879424265e+00 3.4316222649339982e+00 1.3937259903212837e-01
8 -1.4663997682134280e+00 -1.3824732158974693e+00 1.3530805383190514e+00
9 -6.9724160685188674e-01 -2.4357341484747024e+00 -1.7265124936079355e+00
10 -1.0058380156890632e+00 -3.7362570600338296e+00 -4.2121882653061897e+00
11 -1.6389165441835272e+00 -3.8672006761881446e+00 2.4953485079765985e+00
12 1.3324394765894429e-01 -3.5078419702328660e+00 5.7247106736549036e-01
13 5.8583900109228662e-02 7.0297195144726221e-01 -1.4106576262128416e+00
14 1.4811154538749478e+00 -4.2307273997134404e-01 1.5193314258369979e+00
15 -1.0960041767237623e+00 6.2507705459227547e-01 -1.9790318879884575e-01
16 4.9063993377433022e+00 -3.5594426873146578e+00 1.5936706061296859e+00
17 1.7202136962702290e+00 4.4805555958776253e+00 8.6776379895854638e-01
18 -3.0419270606045186e+00 -8.3965741580737929e-01 -1.3483920894511952e+00
19 -3.4717725029664961e+00 -1.5698255768701301e+00 7.3711675437913382e-01
20 8.2737286375422359e-01 7.8345209522539283e-01 -1.1127312014225026e+00
21 4.6260148102967378e+00 3.6395301181010957e+00 1.0938168857714456e+00
22 -2.6365252067707040e-01 -1.9873742030106365e+00 -3.3098269579777773e-01
23 1.5597934707930348e+00 3.1541438064872769e+00 -3.6203823962121953e+00
24 2.4727270592891419e+00 2.1913204994493483e+00 1.7177018340794246e+00
25 1.4960812556525822e+00 4.6175724908732491e-01 -9.8118175765415427e-01
26 -2.0772200044772369e+00 -4.6522349333382076e+00 4.8160935768516975e+00
27 4.9566614405043885e-01 -1.0495602573442182e+00 -7.1131628831198590e-01
28 -3.5217104579348057e-01 8.9427626626089340e-01 1.3716365962495725e+00
29 1.1451243738963464e+00 2.2120108290119522e+00 -1.7722503796478367e-01
30 -1.0364532175666108e+00 -1.1392089954246218e+00 -1.7196347450675755e+00
31 -1.0939966656230753e-01 -2.4511423539380761e+00 1.0840435685265570e+00
32 -4.7958192808634355e+00 -2.9157409225019530e+00 -1.3848720774055419e+00
...

72
unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/fs
@ -50,41 +50,41 @@ init_forces: ! |2
30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01
32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
run_vdwl: 40769.6664263018
run_vdwl: -2496.65480914656
run_coul: 0
run_stress: ! |2-
4.7822449917559134e+04 3.8552602066321786e+04 1.0546475946402676e+05 -4.7097209744559623e+03 -1.9235871974749352e+04 2.4588761490847905e+03
2.3031173686359612e+03 2.1155351475115854e+03 2.0198681219493476e+03 1.3623771207922428e+02 -4.9117004849463832e+01 7.9864065254956884e+00
run_forces: ! |2
1 -1.9097605102340876e+04 2.7546194107359679e+03 8.3909985474393779e+03
2 -3.5418672604851145e+03 1.1917117809026861e+03 2.9638609715427833e+03
3 1.4645939207616050e+03 1.8470227268076071e+03 9.0546066503789025e+03
4 1.5171875398835630e+02 2.3348543217680691e+00 8.5754083947283647e+01
5 1.5255670556575809e+04 -9.9590105126576509e+03 -1.0489498857223583e+04
6 2.7818209314372571e+03 -8.6014157651658352e+03 -1.2889694687248734e+03
7 -8.8128660207679713e+03 1.1138472916663044e+04 -2.0399367408221206e+04
8 3.5529460324478478e+03 5.5566000158231727e+03 -1.8769853546434602e+04
9 4.8136177248634124e+02 -1.1761544007856508e+03 -2.7017533689434504e+02
10 1.6535310540000421e+02 1.3432168572002630e+02 1.1963005448873372e+02
11 -1.5594213178911821e+02 1.2778619884218517e+02 1.4189480288863157e+01
12 7.3411513010215776e+02 1.4480425185203373e+02 -4.6079278035525209e+02
13 -6.0663163395445554e+02 -4.8726527419798191e+02 7.3735693469165005e+02
14 -4.5176376406929248e+03 6.1391055620710958e+03 -4.1085739464471732e+02
15 1.1925775244418553e+03 1.1292242217643995e+03 -1.5125109545593780e+03
16 -7.2703161457282818e+01 8.3339390002660116e+02 1.9248938430088270e+02
17 -1.7348561999524920e+03 -7.2757358517490627e+02 -3.8426231743638226e+02
18 4.1035400691422149e+02 6.4564583234883332e+02 -1.4428957831119492e+03
19 1.9940148697028285e+03 -1.7448505231999184e+03 1.0608439981184874e+03
20 -1.2838394344544719e+02 -8.5097194257359575e+01 -4.9610165903646248e+01
21 3.8616135702957799e+01 1.0718282306569954e+01 -1.3278179744237363e+02
22 -2.4718543372784740e+01 -6.0165634334582258e+01 -7.0468964014221868e+01
23 9.0747440529575016e+01 8.5311078702804366e+02 -6.4721686266288384e+02
24 -7.7063686156537779e+03 -9.4345142528368035e+02 1.9053020187898852e+04
25 1.1857089833982548e+03 -1.5931029976787677e+03 6.4196001788861088e+02
26 1.2336392110886525e+03 -5.8839681071745563e+03 -1.3144430058576259e+04
27 -1.5957637891150082e+03 3.9143843166375348e+02 1.1708001522772015e+03
28 8.2009942698864488e+03 -4.3380266610719063e+03 3.2623123387196545e+04
29 3.1967940813545983e+03 2.8352472875148283e+03 1.8573222150564936e+04
30 5.4696070166385871e+03 4.6916524743136716e+02 -2.5807628896134262e+04
31 5.3597116724412365e+02 -5.7446986383631292e+02 7.3443567691357464e+02
32 -1.4126086707422229e+02 -3.0171449004869864e+01 -1.3497108559673748e+02
1 3.2571820842868540e+01 6.4564472909827458e+01 -2.1805579963844424e+00
2 -1.2850620596514712e+01 -5.4529147804065360e+01 1.8195427793023548e+01
3 -2.4899975102996386e+01 1.0502420071554535e+02 -2.3393921432737876e+01
4 5.4197475045289050e+00 -1.9041878273798041e+00 -3.0718286109266266e+01
5 2.2858783485996106e+01 1.3814304249999100e+02 2.7815643186768863e+01
6 3.3020705341923559e+01 4.7346477722622730e+01 3.5811723521401995e-01
7 -5.3186173256699178e+01 7.9184104921676592e+01 3.2120872879859879e+00
8 -3.3819329845408610e+01 -3.1906204250613413e+01 3.1219098218781959e+01
9 -1.6086714153034208e+01 -5.6176815823080503e+01 -3.9828269524078436e+01
10 -2.3273240092055929e+01 -8.6214111375032672e+01 -9.7225360308965037e+01
11 -3.7816675788116811e+01 -8.9231662911312540e+01 5.7578476935799621e+01
12 3.0856986318812885e+00 -8.0975333083054522e+01 1.3207170299853335e+01
13 1.3702508573345376e+00 1.6225687847545554e+01 -3.2556257720122098e+01
14 3.4161705243252797e+01 -9.7969884741449818e+00 3.5082043056771475e+01
15 -2.5275717394638498e+01 1.4428352491679195e+01 -4.5628717421968359e+00
16 1.1327897511754696e+02 -8.2122546962557806e+01 3.6764980531755675e+01
17 3.9679974943078840e+01 1.0338584932956742e+02 2.0061477235656774e+01
18 -7.0177537808807003e+01 -1.9363155430964056e+01 -3.1116913560967106e+01
19 -8.0098564293756880e+01 -3.6218855580268176e+01 1.7009221616051786e+01
20 1.9076369898542829e+01 1.8057163700786500e+01 -2.5658161986033857e+01
21 1.0678283938612479e+02 8.4022934877580440e+01 2.5248530407182631e+01
22 -6.0868751844758631e+00 -4.5850531809441222e+01 -7.6282845791248119e+00
23 3.6040978056239744e+01 7.2820968679513342e+01 -8.3539510493759352e+01
24 5.7056803223005502e+01 5.0533733448004192e+01 3.9630743790206864e+01
25 3.4515575576493816e+01 1.0657358165653907e+01 -2.2635372128143057e+01
26 -4.7973060166543547e+01 -1.0742327881604575e+02 1.1117370266838988e+02
27 1.1452773088205037e+01 -2.4180697169794875e+01 -1.6407214808730604e+01
28 -8.1077036388585810e+00 2.0620415596267065e+01 3.1640150014059049e+01
29 2.6413243946213541e+01 5.1042610869194839e+01 -4.0866120602412455e+00
30 -2.3924926108542316e+01 -2.6288718680413279e+01 -3.9678812806142645e+01
31 -2.5196925544356281e+00 -5.6542809722040715e+01 2.5009669024617558e+01
32 -1.1068943915835271e+02 -6.7332328055245668e+01 -3.1990132045225433e+01
...

74
unittest/force-styles/tests/atomic-pair-eam_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam
@ -51,41 +51,41 @@ init_forces: ! |2
30 -7.2869896720070074e+01 2.8621045994576787e+02 -7.7726624384065360e+01
31 -1.0966168562269873e+02 4.7983060114616165e+01 2.2592123146266928e+02
32 1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01
run_vdwl: 36279.0101522507
run_vdwl: -8499.63392113313
run_coul: 0
run_stress: ! |2-
6.8617284985816106e+04 5.8840338251294685e+04 4.9173412724151516e+04 -8.7320720548069312e+03 -1.4804674260124837e+04 1.4286081929041897e+04
run_stress: ! |-
-9.0505794012029874e+03 -1.0710658449701059e+04 -9.5327589626093231e+03 4.4723194233718323e+02 2.5525028652344783e+01 2.7889354001643403e+02
run_forces: ! |2
1 -1.8801881199148458e+04 -2.2952295535469352e+03 7.7538322152247383e+03
2 -4.1204309984197334e+03 3.9974180085520161e+03 4.3473920721632112e+03
3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03
4 4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02
5 9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04
6 8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03
7 -1.6771483557857369e+04 1.6311574435610341e+04 2.9013646076183682e+03
8 4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03
9 -5.8575452704640873e+02 6.4867039915368377e+02 -1.1994332775825942e+03
10 -7.5002177028345614e+00 1.3371970267937689e+02 1.7086029496424061e+02
11 -7.4112330774615361e+02 4.9496307880222332e+02 -2.7399350083368324e+02
12 9.4442081296443791e+02 5.5726294596565708e+02 -4.7445042822601414e+02
13 -2.9823453070252062e+03 -1.1243383556731740e+03 2.0393260589681911e+03
14 1.4690379110332547e+03 6.8718012562597742e+03 7.4104265907921035e+02
15 2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03
16 -1.1187452835505010e+03 -5.0942719099583314e+02 6.1184598184253332e+02
17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03
18 4.4607104164218839e+02 3.4893057128797358e+02 -1.0683802675857785e+03
19 2.6846560299595858e+03 -1.9604404111237598e+03 7.5179155996229490e+00
20 3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02
21 -4.8572604737843825e+01 -5.2368368433832586e+01 5.2006926244005250e+01
22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02
23 -3.2519516257161484e+02 1.7981634008567814e+03 -1.0689607287024155e+03
24 3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02
25 1.5037085122622909e+03 6.9844106766958512e+03 3.2093828527254800e+03
26 1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04
27 -2.3736463612226107e+03 1.7097162179598649e+03 9.9541308990792004e+02
28 8.2302550220349567e+03 -1.5285255401371560e+03 1.6767520845541123e+04
29 1.2644427071474988e+03 3.0966783186225189e+03 1.2562218506756606e+03
30 -6.1186918063634471e+02 3.2678985634374203e+02 3.1389427530948551e+03
31 3.6223572246865859e+02 -3.9937104153443727e+02 7.4861364047401298e+02
32 5.2799586554932908e+01 4.7896785990086244e+01 2.3701962771751898e+01
1 8.9181493585528116e+01 7.4117765098455848e+01 -7.5600659996080566e+01
2 3.5504007708258285e+01 1.2395985493188439e+02 3.6243818449130380e+01
3 2.2253459706761106e+01 -3.0317376449423625e+02 -2.0882708187945472e+01
4 -5.7837267461257376e+01 -1.2016560222021364e+02 -1.3585360042999787e+02
5 -6.5790980281186037e+01 1.7674880032412040e+02 -3.7139959463496005e+01
6 4.7442314036159647e+00 1.1969071216631691e+02 -1.3612255539195237e+01
7 -2.2439921981442854e+01 8.1424499125082036e+01 7.4405667127915095e+01
8 1.7302172336293147e+01 -1.2210695328947413e+02 -1.4391658640168856e+02
9 -1.3493564056733933e+02 -8.6449795959426410e+01 -9.0870671611458121e+01
10 -4.1472909083960104e+01 8.5363874611644903e+01 -8.9664340998876526e+01
11 8.1970691805861975e+00 -2.6124787268827475e+02 1.5484618662330888e+02
12 -1.0299712371160859e+02 -9.5182904370617919e+01 1.0818729012565038e+02
13 1.0316223479666986e+02 -8.8402126601426176e+01 -6.1616519032366988e+00
14 -6.2992364020111701e+01 1.7947646260581158e+02 5.7590134363666778e+01
15 4.2789673620527653e+00 1.3625119475329782e+02 -2.2865741173238334e+02
16 1.3484241992375871e+02 -5.2133721761864336e+01 6.8832151659618120e+01
17 6.3552670260663930e+01 1.1349251249511239e+02 6.7062763432674402e+01
18 -3.4160192448448946e+01 -4.0058193525461121e+01 -3.7035088818831817e+01
19 3.4151012336087774e+01 -2.8234873032154206e+02 1.1502139136993751e+01
20 -8.4429795069155304e+01 -1.1234690713845150e+02 1.2127204891217914e+02
21 -3.1116054664800796e+01 2.4470255852116972e+02 6.2302333283627725e+01
22 -8.1125389338242684e+00 -2.8294233716657050e+02 8.7686967195184895e+00
23 4.9145179958297966e+01 -2.2599978277214525e+01 -1.1685674410494640e+02
24 1.3933797756566020e+02 -8.8998440962988582e+01 1.6773113853318230e+02
25 1.9473997782227215e+02 1.6285198139119129e+02 -7.3357308528016176e+01
26 -7.1244747524647366e+01 -1.7775723762156744e+01 1.2295332984918392e+02
27 -6.8405861813729643e+01 -1.9983927193638254e+02 -1.5649352966281651e+02
28 1.1386449403331237e+02 1.5288111033473280e+02 1.0711344911207628e+02
29 -1.5589095737875238e+02 2.7334995635119134e+02 -7.3713509299717632e+00
30 -7.2844115618518089e+01 2.8628454877870684e+02 -7.7785434951246415e+01
31 -1.0970292619122833e+02 4.7953049036282430e+01 2.2592160548062182e+02
32 1.1011602877019264e+02 -8.2776556048699192e+01 -8.3473449549160065e+01
...

6
unittest/force-styles/tests/atomic-pair-edip.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 16:11:57 202
epsilon: 2e-14
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 7.5e-13
prerequisites: ! |
pair edip
pre_commands: ! |

72
unittest/force-styles/tests/atomic-pair-eim.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 1e-11
prerequisites: ! |
pair eim
@ -50,41 +50,41 @@ init_forces: ! |2
30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
run_vdwl: 122.202735196696
run_vdwl: 156.543907523153
run_coul: 0
run_stress: ! |2-
3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
3.9785327522503184e+02 3.9895469050745766e+02 4.2324893277634811e+02 1.1324454072042596e+00 -1.0273666048004785e+01 -1.2969144723625490e+01
run_forces: ! |2
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00
16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00
27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00
28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00
29 -1.3627559888275171e+00 7.3299392964025669e+00 -9.1918490541258902e-01
30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00
31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01
32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00
1 7.9770908685557238e+00 3.1263300438461248e+00 3.4298306629489352e+00
2 -4.5981402288021949e+00 -1.8240547079225344e-01 1.2821780779427138e+01
3 -1.1058455694457628e+01 1.6920750764628039e+01 -4.2883307666893185e+00
4 9.3228785785100676e+00 -1.2765736619920528e+01 -7.6378488510350104e+00
5 -8.7717517521930546e+00 6.8708334356754959e+00 5.7661388984023052e+00
6 -1.9723436585046707e+00 -1.4676891696652483e+00 8.3745768534950926e+00
7 -2.1751047816181259e+00 1.0686284055133276e+01 -8.9602611062623279e+00
8 -2.8721942770681776e+00 -1.6737458721292807e+01 -8.1480386494636541e+00
9 3.4184829314194909e+00 -2.2433510744562818e-01 -9.0079910760629911e+00
10 -4.8319622283505490e+00 -1.3639853492797738e+00 -1.3124330569508336e+01
11 -1.0950198962021313e+01 -5.0788871686341110e+00 -2.5864664170496283e+00
12 1.1233713336459465e+01 1.3977065246458587e+00 -6.2565049222114544e+00
13 1.5760002345996491e+00 1.9116697062578412e+00 -1.1867001788972432e+01
14 3.3641133388952702e+00 -9.1937759675270669e+00 1.7004771700949902e+01
15 -2.5835324436682519e+00 5.3321170248389276e+00 -1.0184854760698338e+01
16 9.6997621371687952e+00 -1.5440938818861500e+00 -6.6462697652263643e+00
17 1.0437058529383513e+01 8.1236011923281044e+00 3.9816473111608621e+00
18 -1.8747496811817019e+01 -6.6495428181472249e+00 -1.0168991828169643e+01
19 -8.3413033313900335e+00 -1.7152615979901213e+01 1.1265270137056755e+00
20 1.1666811935973637e+01 -6.7788726903708127e+00 5.1630846848771714e+00
21 3.7911697402069993e+00 1.2850488581455391e+01 7.5762468691380898e+00
22 1.5172187070013729e-01 -1.8346236349383886e+01 -3.4433235413200353e-01
23 2.9367551963087539e+00 1.4785185581872371e+01 -3.6116402045049671e+00
24 1.1663753077645714e+01 -2.4858818813513412e+00 8.7898945146238265e+00
25 2.0488011827749862e+01 7.3088221098894399e+00 3.2550190497327707e+00
26 -8.1421255051338672e+00 -4.8467061313644493e+00 7.4804751347983389e+00
27 -8.4032933275332400e-01 2.6988984837613192e+00 4.1292255325764335e+00
28 -8.6995438299892029e+00 4.9802675385607555e+00 2.1609082232123948e+00
29 -9.3495796316717272e-01 9.8347960818160072e+00 -1.1817559166977358e-01
30 -4.2719921028107649e-01 1.8858294901816268e+00 -3.0511634200808597e+00
31 3.1690334422304449e+00 -2.8911767107427706e+00 1.3510558335525166e+01
32 -1.4949717034591869e+01 -1.0041805971853250e+00 1.4315165071629787e+00
...

90
unittest/force-styles/tests/atomic-pair-gauss.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:22 202
epsilon: 5e-12
prerequisites: ! |
pair gauss
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: gauss 8.0
pair_coeff: ! |
1 1 0.02 0.176
2 2 0.005 1.1
extract: ! ""
natoms: 32
init_vdwl: -0.563282655796335
init_coul: 0
init_stress: ! |-
-7.1147683670454420e-01 -6.1895022673299749e-01 -7.1191426374517874e-01 -1.3771409096140666e-03 8.9168242763744339e-05 -4.5069108788046326e-03
init_forces: ! |2
1 -3.6975091363322214e-03 -8.9166609180134412e-03 3.8707370816502321e-03
2 6.7664258073144663e-04 3.0285805489280917e-03 5.8246816035878157e-05
3 7.5183749069060966e-04 -5.9597015320580170e-03 2.9037917992728271e-04
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run_vdwl: -0.563277392601751
run_coul: 0
run_stress: ! |-
-7.1148627853396940e-01 -6.1894423210414351e-01 -7.1191515574790543e-01 -1.3731992304281122e-03 8.7962523442472685e-05 -4.5100872635451894e-03
run_forces: ! |2
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32 -2.6709999797602173e-03 6.2348024067045947e-03 6.0372490682127312e-03
...

72
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
@ -50,41 +50,41 @@ init_forces: ! |2
30 -8.7442364632334701e-01 -8.5922993943854902e+00 -3.1671240722317777e+00
31 3.1880080741982892e+00 -5.0021160844369490e+00 -2.7083467494366831e-01
32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
run_vdwl: -2.66375379444636
run_vdwl: 0.669352105052575
run_coul: 0
run_stress: ! |2-
2.5240789931255762e+02 2.5310341558939220e+02 2.3543185866992556e+02 3.5794743941279328e+00 -6.5594623433970316e+00 -1.2031941810791363e+01
2.6541041873586806e+02 2.6644256162479292e+02 2.4793398704069506e+02 5.9903981717659827e+00 -6.6045526000630410e+00 -1.4160943794248436e+01
run_forces: ! |2
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2 -1.5191460382260331e+00 -7.2498061177696114e+00 1.1823934281570776e+00
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5 4.7368209750868262e+00 9.9036364584686591e+00 2.1027355832605523e+00
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32 -1.5977122119581539e+01 -5.5840809651778560e+00 -1.5495278100925964e+00
...

72
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
@ -50,41 +50,41 @@ init_forces: ! |2
30 -2.0584055270338175e+00 -5.2207163606526530e+00 -4.6304543222177532e+00
31 1.2014109675977875e+00 -6.5554529419137078e+00 2.1453874832093329e+00
32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
run_vdwl: 11.4858562707976
run_vdwl: 15.6055369596825
run_coul: 0
run_stress: ! |2-
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3.1739734448741643e+02 3.1467775824072135e+02 2.9494960877836593e+02 8.0575431550134713e+00 -4.6069278562709943e+00 -1.1484582135772436e+01
run_forces: ! |2
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17 3.4548999326351066e+00 9.8129382920367796e+00 -7.0513006960941005e-01
18 -5.8715051432797747e+00 -3.7461478979774360e-01 -2.6346856034674340e+00
19 -8.5760694586752884e+00 -1.2950255789915222e+00 2.3875585959907433e+00
20 2.1625900384404382e+00 1.8469924616059621e+00 -3.0753883585114385e+00
21 1.2879001607192773e+01 4.5288402256391889e+00 3.0964156393048370e-01
22 7.6224940501632199e-02 -2.9118249197213286e+00 -5.4298234463173500e-01
23 4.8097036272113423e+00 1.0564357455278760e+01 -6.0267754392739228e+00
24 3.7930654791968799e+00 4.2424438666033479e+00 2.8226927060731759e+00
25 2.2443138532385505e+00 4.9339178560398766e-02 -1.7959968909032658e+00
26 -4.8698072194951072e+00 -1.2744779059473977e+01 1.0535074393757780e+01
27 3.8496845459574573e+00 -9.8613335415638581e-01 -2.3503707860353917e-01
28 -2.0731303118863256e+00 1.8804322995270999e+00 3.9023872779217266e+00
29 2.3241703875241924e+00 3.0997097455004718e+00 -7.3743105303317708e-02
30 -2.0532096386649950e+00 -5.2131374744224726e+00 -4.6170415615663405e+00
31 1.1883020202007899e+00 -6.5458743547469167e+00 2.1436563939713538e+00
32 -1.5972276568780419e+01 -5.5851427894120409e+00 -1.5479872651281312e+00
...

72
unittest/force-styles/tests/atomic-pair-kim_lj.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:03:08 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 5e-13
prerequisites: ! |
pair kim
@ -53,41 +53,41 @@ init_forces: ! |2
30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02
31 -1.4519981131932030e+02 -9.6219346984929757e+02 6.2610179331203506e+02
32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02
run_vdwl: 8142.86347823301
run_vdwl: 9544.77225671978
run_coul: 0
run_stress: ! |2-
3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02
4.2681476563591095e+04 4.1812793670721279e+04 3.9208204473290876e+04 2.5418452318429695e+03 -1.1545209608755380e+02 -1.1259694382235248e+03
run_forces: ! |2
1 3.8311178201527490e+01 3.7585505820468717e+02 1.9757405602027183e+02
2 -1.1844938311612088e+02 -4.8043072698138155e+02 2.6367640059751051e+02
3 1.6394272961661102e+01 5.1459709359786723e+02 -2.2410940390911816e+02
4 -1.2123576871167595e+01 5.7230471179062107e+01 -3.6755163706867410e+02
5 1.9019221167642178e+02 5.9188097374321762e+02 2.5937000791455858e+02
6 2.7749005927676541e+02 2.7070305503307389e+02 5.4435429295621752e+01
7 -2.3248100140275349e+02 4.8692460296490441e+02 -9.0300509228150020e+01
8 -4.6217800508481992e+02 -2.4728904225365955e+02 2.4932907579824641e+02
9 1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02
10 1.4530863161708237e+02 -6.1548549380597399e+02 -4.4351502319678036e+02
11 -1.9905554659594321e+02 -3.4355930770064487e+02 2.6024953200842936e+02
12 2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01
13 -1.9858682569721589e+02 6.2921524082363248e+01 -1.8923705324648364e+02
14 3.4936578580200324e+02 1.4705518493498701e+02 1.4681698599118570e+02
15 -2.0809244623647521e+02 8.8205393968163847e+01 -1.7752026872007139e+02
16 2.4667648947202227e+02 -4.3646506456558359e+02 1.9509665141012698e+02
17 2.2933295377749576e+02 6.4104261620752254e+02 -1.5109148422048989e+02
18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02
19 -5.6749230460543004e+02 -2.3262620380132645e+02 1.4653470321239266e+02
20 1.8566973366457043e+02 1.9886588256575220e+02 -2.5638815554492624e+02
21 6.4315092325143962e+02 1.1769325522370647e+02 1.5604863509821035e+02
22 1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02
23 6.6909907479213516e+01 3.7541449768966930e+02 -4.8604534485921107e+02
24 3.2350923515305857e+02 4.3061844958850605e+02 3.4567879113227229e+02
25 2.9838327588701031e+02 1.1949893200293532e+02 -2.0664284065675889e+02
26 -1.1939442342364089e+02 -4.2106384870953508e+02 4.7864310208661647e+02
27 2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01
28 -1.5102708891629663e+02 3.2948188463592419e+02 4.0741095434709365e+02
29 1.7422582608172320e+02 4.1663882828588106e+02 8.1276076778305784e-01
30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02
31 -1.2523565393832922e+02 -5.7496227934489946e+02 3.8415001989069390e+02
32 -7.8115916047207691e+02 -1.3496756908539183e+02 1.4255407887805275e+01
1 3.7588562383278673e-01 5.5033624900811310e+02 1.3757480542836151e+02
2 -1.4260078405859608e+02 -5.7915683530143963e+02 3.5917194854621164e+02
3 -3.6202916814614576e+02 1.6691284792404499e+03 -4.4107621286123560e+02
4 1.4022222046056294e+02 -8.2480607484978606e+01 -3.5994248835552867e+02
5 6.4625891579526331e+02 1.2892459613739691e+03 1.9788858691726796e+02
6 3.3508367385107238e+02 1.8043256370646299e+02 -8.9568169341558175e+01
7 -5.8109386253887226e+02 7.7112262754974961e+02 -9.6949872382622303e+01
8 -5.5804831822585800e+02 -4.5631660658338217e+02 4.3037971913922007e+02
9 1.4088891990829663e+02 -3.9803215182572677e+02 -2.2626114395133104e+02
10 -3.8511963506304210e+02 -1.4164277808227780e+03 -9.4744048566906008e+02
11 -2.9088454212496379e+02 -3.6921144778600819e+02 3.3277577643490855e+02
12 3.3833253908496710e+02 -7.6889525190665017e+02 -4.8111655019585697e+01
13 -1.6932258479134043e+02 1.6943027018755748e+02 -3.6697011445085963e+02
14 4.6899348486522035e+02 -1.4553381520641443e+02 6.1215251846400008e+02
15 -2.4236192961921364e+02 2.4325395222849625e+02 -2.0624783120248259e+02
16 8.9413123494669355e+02 -7.4999901046345406e+02 3.1166497197485421e+02
17 3.7941297467792060e+02 1.0852886594325935e+03 -7.3393476125030915e+01
18 -1.3705625293409923e+03 -4.0919203729189530e+02 -6.1451567343704528e+02
19 -1.4558839067656993e+03 -8.3359345533120495e+02 2.9587160203058738e+02
20 1.7522692875288274e+02 1.4576446283459254e+02 -2.7885539601278447e+02
21 1.4183060839370312e+03 4.9871615972784684e+02 3.1831329285360649e+01
22 4.0905347626156860e+01 -5.9301531814597399e+02 -1.1490661869148970e+02
23 5.2200779255919781e+02 1.1603423280101097e+03 -6.6705056605806942e+02
24 1.2501860737077111e+03 8.9819241281734560e+02 7.3921633155912718e+02
25 5.4052464374878912e+02 -6.1252810216968889e+00 -3.8029531542737573e+02
26 -5.3254539256578278e+02 -1.4042399624664633e+03 1.1606879497016591e+03
27 4.2237133187884189e+02 -1.0399838526722216e+02 -2.3116899385300904e+01
28 2.8524183184990079e+01 5.0568186638847976e+02 6.2770990579393822e+02
29 5.5191128262772963e+02 9.7352609801905567e+02 -2.3120022741566515e+01
30 -3.0327479167188972e+02 -2.4995217488115551e+02 -7.3294627704592688e+02
31 -1.4520372559381914e+02 -9.6219550115395964e+02 6.2610222185535997e+02
32 -1.7547323467309429e+03 -6.1209646758442068e+02 -1.7225944897200438e+02
...

74
unittest/force-styles/tests/atomic-pair-meam_c.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 23:07:41 202
epsilon: 1e-14
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 5e-13
prerequisites: ! |
pair meam/c
pre_commands: ! |
@ -52,41 +52,41 @@ init_forces: ! |2
30 7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00
31 -3.0187614250981643e-01 -1.9390174634551343e+00 1.0383705899546767e+00
32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00
run_vdwl: -46.2140181358044
run_vdwl: -45.2391567908444
run_coul: 0
run_stress: ! |2-
1.6157965789097213e+02 1.6428652881157308e+02 1.6336882710875963e+02 2.6492515508164325e+00 1.2241232984533445e+01 5.5190034161221986e+00
1.5974816998957081e+02 1.6797053429091017e+02 1.6585129043852777e+02 5.1231901045278549e+00 1.6504160483904446e+01 5.0433930663133388e+00
run_forces: ! |2
1 1.4856594142247812e+00 1.3639636325981797e+00 -5.0378084014868607e+00
2 1.8182339780431884e+00 -9.3557071728214447e-01 -2.4867456758182305e-02
3 5.7250604322168730e-01 3.2882383721502992e+00 -3.7188062637281187e+00
4 -6.8842242815074728e-01 -7.0037406395340751e-01 2.5760654039513100e+00
5 -1.9571913004063546e+00 -1.3233213413526190e-01 -2.2438965612657222e+00
6 -1.8651742326227614e+00 -4.8468578333404022e-01 -2.7911772077644054e-01
7 -4.9442152738943967e-01 -1.1681880069672819e+00 -2.5352798491056787e+00
8 1.2592765155128149e+00 1.6750866848292199e+00 2.5314611372610711e+00
9 -2.2700899303104660e+00 -8.4610037647594505e-01 -8.2197247669596041e-01
10 -5.2603756313602101e-01 6.2537262007466055e-01 -1.9938738261140956e+00
11 1.1059566338684506e+00 -2.2783517227894436e+00 1.0378519836841325e+00
12 1.9951410121761808e+00 -8.4076225829238926e-01 2.5198765202805182e+00
13 -1.2827079396195376e+00 -4.5345205763719831e-01 3.4438478269172363e+00
14 -4.0464108837820074e+00 -3.1923972207510523e+00 -7.0213605672060275e-01
15 4.0025802133057873e+00 -1.1037617051241588e+00 -5.1588391805876399e-01
16 1.5914921042116810e+00 9.2030995037334684e-01 -2.6802819182474624e+00
17 -1.8579518052232831e+00 1.8118983771861097e+00 5.0819971752277970e+00
18 -4.0909796680192629e+00 -2.7591189183791348e-01 -1.0244288001425377e+00
19 2.6751234596394475e+00 2.7609078952528736e+00 4.1514114372642821e+00
20 2.8481426512553898e+00 2.6986776328520237e+00 4.4898740316194086e-01
21 -1.9437192711372819e+00 1.4091280032018816e-01 2.2644003119896792e+00
22 1.8254191352777844e+00 3.0719235358584487e+00 4.5017211622441650e-01
23 -2.1601694180228566e+00 1.7902617251951618e+00 2.9533619495614762e+00
24 2.7895842030434230e+00 3.1722014317841833e+00 -1.7741293715364701e+00
25 -3.2638233897322499e+00 -3.4166001227605443e+00 1.3985431577184873e+00
26 -9.1990767101326454e-01 -9.5724178802139537e-01 1.7064137001271595e+00
27 -6.0383554598036171e-01 -1.4527794131550307e+00 -6.9700493107515060e-01
28 2.7707447808728909e+00 -4.4730551568202004e-01 -3.0908506243192981e+00
29 1.1100695379735015e+00 9.1855343597532213e-01 -5.7797940973864115e-01
30 9.7770736173486794e-01 -2.4773587643325179e+00 -1.2193288328217222e+00
31 -5.9510700882663636e-02 -1.7259733398300987e+00 1.0959471485608105e+00
32 -7.9728376893331943e-01 -1.3491612120881715e+00 -2.7226908533386083e+00
1 1.5522958093651915e+00 1.0615499655473433e+00 -4.8771821807418485e+00
2 1.8973724991949517e+00 -9.6465336157461035e-01 2.5916704629391041e-01
3 3.8034122964525019e-01 3.5452884732563450e+00 -3.6139523730420851e+00
4 -1.1892033063776144e+00 -8.6893150111448980e-01 3.2303123556435636e+00
5 -2.0069746736860914e+00 -2.1551866770104500e-01 -2.5800308573392057e+00
6 -1.9262772641522954e+00 -6.5112124241466596e-01 -5.0650473098597582e-01
7 -4.2887113032606522e-01 -1.0929393617614069e+00 -2.9716499095267266e+00
8 1.3272509935252343e+00 1.8075298869656615e+00 2.6876530868505122e+00
9 -2.4863439559997147e+00 -5.8229036107332555e-01 -1.0184569767619536e+00
10 -4.9328393652926650e-01 6.0906915277191986e-01 -1.9720253397318523e+00
11 1.1571995663004178e+00 -2.6004228250959609e+00 1.1844562933907317e+00
12 1.9797530074668792e+00 -1.0759971829258270e+00 2.3843637536861060e+00
13 -1.2351306317703690e+00 -4.8946891762142453e-01 3.2699721216517554e+00
14 -3.4969251749453769e+00 -2.9253406812100771e+00 -8.5880267585552172e-02
15 4.7595054404358699e+00 -1.3946859094207447e+00 -7.0577550403088818e-01
16 1.6064644243575112e+00 1.0403003076596826e+00 -2.8835993747035298e+00
17 -1.4424018061699417e+00 2.1565350201536018e+00 4.7035848736272214e+00
18 -4.3776340389547483e+00 -6.0164554901304146e-01 -1.3176481609134063e+00
19 3.0032627207090075e+00 3.4652228503210889e+00 4.4659383717609629e+00
20 3.0109704796506285e+00 2.9243985271359469e+00 3.1112282185951651e-01
21 -3.1124737723479008e+00 -6.0197145013086062e-01 2.9489316729846107e+00
22 2.3129005383095507e+00 4.1794011071000359e+00 1.0844810754934946e+00
23 -2.1122780126283778e+00 1.4303835656135215e+00 2.3599538159734594e+00
24 3.1292175201621695e+00 3.0814827648779497e+00 -2.4360779908374615e+00
25 -3.8993420842654669e+00 -3.7728747006486945e+00 1.5544438528411257e+00
26 -3.5928828751391539e-01 -9.4221235312628893e-01 1.2058127314018361e+00
27 -5.4113410432517139e-01 -1.4473629388249933e+00 -6.7474700873946114e-01
28 2.3893959574061734e+00 -4.6586517285280549e-01 -3.3549876902305158e+00
29 1.3227714518441580e+00 1.0846612642848170e+00 -3.5694184128593764e-01
30 7.7811759130183367e-01 -2.0243118267359028e+00 -1.1786433832619818e+00
31 -3.0383843912651598e-01 -1.9398913309613246e+00 1.0394092650479267e+00
32 -1.1954186105559983e+00 -1.7283175514804292e+00 -2.1554995487883564e+00
...

72
unittest/force-styles/tests/atomic-pair-meam_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 14:45:37 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 1e-14
prerequisites: ! |
pair meam/spline
@ -51,41 +51,41 @@ init_forces: ! |2
30 2.0771077210589186e+00 -4.6709171948180614e+00 1.3782704353736193e+00
31 1.4867111163388858e+00 2.4196890137058618e+00 -1.3329156106123738e+00
32 4.0861876180074033e+00 5.5424831866167956e-01 -2.5681732500505770e+00
run_vdwl: -136.927175193919
run_vdwl: -135.569915239339
run_coul: 0
run_stress: ! |-
-1.3790554770531864e+02 -1.4796019532345704e+02 -1.2695822186179616e+02 -9.5340055843860583e+00 -2.3259375412442342e+01 3.8153285115911913e+01
-1.3297571706861984e+02 -1.4278817708715408e+02 -1.2149323096249972e+02 -9.2133160597589718e+00 -2.3180777117992285e+01 3.4338894527841632e+01
run_forces: ! |2
1 3.5086034357051035e+00 -1.3832098977035816e+00 -2.9787172241828053e-01
2 -8.7858901832133629e-01 1.4730792686369756e+00 1.4153652084673130e+00
3 6.8100489528455221e-01 7.2977966248387949e+00 3.5755634726044123e+00
4 1.4894246482548736e+00 1.4837422363790622e+00 -4.8420669124828430e-01
5 -2.7311699606192517e+00 -3.0295874055286465e+00 1.1967774866963374e+00
6 9.0433413753708192e-01 1.5868295885240083e-01 -8.5209508637998099e-01
7 -2.2159826213221945e-01 -4.5287706057643834e-01 -5.3889815621402271e-02
8 -3.2299490267459032e+00 2.7823585498004735e+00 8.0777049450167071e-01
9 -3.0584937569863331e+00 -9.6460940939188666e-01 1.6618649317157125e-01
10 5.4463521755389577e-01 -9.3292969426617631e+00 2.2564374299897118e+01
11 -1.3821675333932457e+00 4.9814974894668262e+00 -6.8153507629670305e+00
12 -5.5693958122685128e-02 1.2715998886193272e+00 -2.1630025905480759e+00
13 4.5968795792006079e+00 -5.1344654486065462e+00 3.9250553951483103e-01
14 2.1392341081356485e+00 -1.1655861959252005e+00 5.4751786756477794e-01
15 1.7341412670432161e+00 1.8141556098674534e+00 7.0431414285193017e-01
16 -8.3661133989893806e+00 2.3420276938987352e+00 -7.6016111470017300e+00
17 3.6529145482632686e-01 1.6607714094667467e-01 -1.6987229721114327e-01
18 7.1136628052133144e-01 -4.3734709654417045e+00 -3.2252028703549707e-02
19 -5.9370792180259202e-01 4.1384504925870580e+00 -5.7998200472271533e-01
20 2.6139308615581283e+00 1.0405203043498585e+00 -9.3957785224592849e-01
21 -1.5592763831709282e+00 3.5863015093644302e-01 -1.0006375436715582e+00
22 5.6184017734039782e-01 4.0653913071954220e+00 -2.3860701609019110e+00
23 1.4501358996036311e+00 6.0018801823265544e-01 1.2822873275571993e+00
24 -1.7390705727825817e+00 -1.3002893598605003e-01 -5.4124617185211998e-01
25 -1.1116754512747864e+00 9.3582649044762345e-01 -9.5815952070152677e-01
26 1.1835123448107867e+00 -2.9187864345943404e-01 1.5069565888166874e+00
27 -6.7062583941809095e-01 -3.2630956893194272e+00 -3.7144673843698044e+00
28 -5.5537435362925693e+00 -2.5716494416180469e+00 -4.4918650660397241e-01
29 1.4097795894076732e+00 -9.4764440427736352e-01 -2.3971019891811221e+00
30 1.9017154117916961e+00 -4.6838293532123672e+00 1.1080544795378526e+00
31 1.5146769796445219e+00 2.2924358188600724e+00 -1.4564208222136106e+00
32 3.8413683318324394e+00 5.1876974979260093e-01 -2.3746713026179731e+00
1 3.4622686676410730e+00 -1.2649224073076546e+00 -3.3121203222176243e-01
2 -8.7178434879687383e-01 1.6526186430041809e+00 1.4262951514108271e+00
3 6.4908634016554478e-01 7.3393143331459134e+00 3.7438039754644121e+00
4 1.4613573821476731e+00 1.3728058714659175e+00 -4.5616699418782725e-01
5 -2.7145431009835552e+00 -2.9228339321156382e+00 1.1759197752984312e+00
6 8.9024064814298964e-01 1.8839427035472422e-01 -8.3918470932323430e-01
7 -9.1430345776695399e-02 -4.0773010786306618e-01 -5.7364781799506881e-02
8 -3.2869889480487857e+00 2.6289139722549724e+00 8.1190437244355707e-01
9 -3.1449921734381538e+00 -1.1405842338590784e+00 1.7824798508888764e-01
10 1.7097698589782406e-01 -7.6310006136719393e+00 1.9578608060298365e+01
11 -1.2281006321822896e+00 3.0802313608203686e+00 -5.5281310042687126e+00
12 -5.9361397455084830e-01 1.2992105035943169e+00 -1.4717754118787600e+00
13 4.4937100412216031e+00 -5.2862814368126072e+00 4.6356778630706585e-01
14 2.3905631744402838e+00 -1.3793799080625624e+00 5.7426895046045834e-01
15 1.7246396055984641e+00 1.8160429266671745e+00 6.2809474474824634e-01
16 -7.5767875308849328e+00 2.5842725784325520e+00 -7.1159584988046563e+00
17 3.6479438909911299e-01 1.2870091544904574e-01 -6.2715180822890293e-02
18 6.8923032382585570e-01 -4.5629057722893318e+00 1.3948825050359703e-01
19 -5.6567826153431777e-01 4.3768827702722737e+00 -6.4549221034261872e-01
20 2.6207976008375073e+00 1.1287843258798875e+00 -1.0105367858840515e+00
21 -1.6360156626252302e+00 3.3683416357147966e-01 -9.8487700820392243e-01
22 5.4962178844885012e-01 4.0041934057724333e+00 -2.4099736413866695e+00
23 1.4558916519768299e+00 6.4961037355101725e-01 1.1960691905495928e+00
24 -1.7726134927308221e+00 -1.8199204832528593e-01 -5.6636713310295461e-01
25 -1.0796556253638707e+00 9.4549769617994861e-01 -7.9550097477574266e-01
26 1.1691750269469272e+00 -2.9369663818367092e-01 1.2536063951768774e+00
27 -7.0635872146582712e-01 -3.1701807298823463e+00 -3.5897091108865142e+00
28 -5.7587592673895474e+00 -2.6868347143683855e+00 -5.5666191622674466e-01
29 1.2878195908085917e+00 -9.0624695596530269e-01 -2.2257426165959235e+00
30 2.0779535720344127e+00 -4.6704338990675156e+00 1.3779919079770058e+00
31 1.4868847556098141e+00 2.4204392559624290e+00 -1.3331491771980268e+00
32 4.0823105409284093e+00 5.5227603139573811e-01 -2.5673473578168333e+00
...

4
unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 16:07:01 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 1e-14
prerequisites: ! |
pair meam/sw/spline

89
unittest/force-styles/tests/atomic-pair-momb.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 2.5e-12
prerequisites: ! |
pair momb
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: momb 8.0 0.75 20.0
pair_coeff: ! |
* * 6.08 0.317 2.340 24.18 11.51
extract: ! ""
natoms: 32
init_vdwl: -10463.8858411894
init_coul: 0
init_stress: ! |-
-4.5982351309125661e+03 -4.6159516977505191e+03 -4.5897073530458192e+03 -1.3518810495042906e+01 2.8104075512935403e+00 4.2970059621415224e+00
init_forces: ! |2
1 9.1779737606466472e-01 1.0649256879602969e+00 1.8647482702851059e-01
2 -6.8246058322387171e-02 -4.2957614486128420e-01 -8.6291497938984207e-01
3 3.9953169826771884e-01 1.1195193117296665e+00 -7.0134655404352486e-02
4 2.4163864174710614e-01 3.6313608266275355e-01 -1.4333810412820149e+00
5 -3.1485150269312179e-01 9.3052465695103059e-01 2.0665520687586447e-01
6 1.1053187647374259e+00 8.1612597673927256e-01 8.5671825566479942e-01
7 -1.4899543531328430e+00 1.0079450541179826e+00 1.7083730404960251e-01
8 4.7096536804979650e-01 8.7231297766410965e-01 5.0931903061909090e-01
9 -7.4380452189091528e-01 1.7300907409270283e-01 9.5334187434027606e-01
10 -6.8003884008907534e-01 -7.7133062052232226e-01 -5.2076102134690094e-01
11 2.0153802036145052e-01 -5.4773290316032330e-01 -3.7251111652770907e-01
12 -1.6222679176365018e-01 -1.3242375966992643e+00 3.1518711307915559e-01
13 1.9327714401552143e-01 1.3716724899419197e-01 -2.9440156071424972e-01
14 1.7434846379560076e+00 -7.2247662260948275e-01 5.6658961716309353e-01
15 -2.2500875336000448e-01 7.9527943480303787e-02 1.4010784444828028e-01
16 -5.4772001201417808e-01 -1.8113987723596616e+00 6.2175508315254824e-01
17 4.1605079927678235e-01 9.1776014994995680e-01 -2.0584737455204238e-01
18 -5.5370143571121488e-01 -8.6403414401177203e-01 -4.5790174259767991e-01
19 -6.3164238169289888e-01 1.5002771943588256e-01 -1.0230265788981807e+00
20 -4.5352710135810392e-01 1.1332653391922127e+00 8.9282494327958661e-01
21 2.0779621053977699e+00 7.3480383919743719e-01 1.2330733436361418e-01
22 2.1003366213861696e-01 -8.0572257040939022e-01 -6.5036623256560278e-01
23 -2.1731399273501317e-01 2.0523614494481954e+00 -7.8338354146043754e-01
24 -3.2485536709313934e-01 3.6830723226397355e-01 -6.7013966942484515e-01
25 2.5537647464916580e-01 -4.2065999942606103e-01 -7.1504327717196625e-01
26 -1.4421031281622732e-01 -2.2950413771189941e+00 3.3561887461840012e-01
27 -1.3111010582509373e+00 -9.8192773819109558e-01 6.4411368964739957e-01
28 -1.3239338534385681e-01 1.3157915406361003e+00 6.3873582614624169e-01
29 1.0452359380463001e+00 1.1872921401452996e+00 -2.0608439037307891e-01
30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02
31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01
32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01
run_vdwl: -10465.7423386717
run_coul: 0
run_stress: ! |-
-4.5988993884891906e+03 -4.6177101080149896e+03 -4.5915627861079975e+03 -1.2437349307689638e+01 1.7003970965698816e+00 6.1002478300203276e+00
run_forces: ! |2
1 9.1196760787711062e-01 1.0618029966797256e+00 1.8497223590363041e-01
2 -6.9327778325295242e-02 -4.2996763177217556e-01 -8.6490996161293765e-01
3 3.9521261682771325e-01 1.1152337176930693e+00 -7.2806932546176206e-02
4 2.4440120794567832e-01 3.6518442807328055e-01 -1.4299798956737853e+00
5 -3.1494041267997019e-01 9.2737530123628797e-01 2.0595358644956363e-01
6 1.1044747975984253e+00 8.1636200155687433e-01 8.5489496270742693e-01
7 -1.4902416492575252e+00 1.0118672808203828e+00 1.6760348735875075e-01
8 4.6736698947297839e-01 8.6961980158869423e-01 5.1111984107327113e-01
9 -7.4199071293315821e-01 1.6905855541320808e-01 9.4993985583297424e-01
10 -6.7858779406584446e-01 -7.7160209321143203e-01 -5.1778518243268135e-01
11 2.0128666246568017e-01 -5.5126319834522519e-01 -3.7387846966855243e-01
12 -1.6147724691444321e-01 -1.3244371432095576e+00 3.1544612621324519e-01
13 1.9303413241916090e-01 1.3622349509996434e-01 -2.9018896660149407e-01
14 1.7449943696942150e+00 -7.1803432032703907e-01 5.6460293792016802e-01
15 -2.2473044632263672e-01 8.0444786280617131e-02 1.4328365798233045e-01
16 -5.5303772976991894e-01 -1.8099193154902946e+00 6.1863374529065007e-01
17 4.1898022945089641e-01 9.1748334807805598e-01 -2.0396337063386055e-01
18 -5.5293023039747524e-01 -8.6390570586034476e-01 -4.6178432247699330e-01
19 -6.3041852517104147e-01 1.4711856152516289e-01 -1.0266801526406457e+00
20 -4.5478707065709534e-01 1.1343387732348016e+00 8.9286297100336498e-01
21 1.8688420122356959e+00 1.0737300663923035e+00 -2.2929845883545408e-01
22 2.1280888577611812e-01 -8.0199928380277985e-01 -6.4594715784848722e-01
23 -2.1430575260977758e-01 2.0546423436260062e+00 -7.7931322217098842e-01
24 -3.2572260960853328e-01 3.6726771636950772e-01 -6.6887472125331104e-01
25 2.5830966853659554e-01 -4.1744612624086086e-01 -7.1400616034638764e-01
26 -1.4107704730754023e-01 -2.2934106752857870e+00 3.3607980121876668e-01
27 -1.3082236318217788e+00 -9.7973756238465093e-01 6.4017687341237917e-01
28 7.8633245676446251e-02 9.7396811755446500e-01 9.9141005939797822e-01
29 1.0424349797127341e+00 1.1880178773005490e+00 -2.0234801119816881e-01
30 -1.2395311415688148e-01 -1.0730493544634545e+00 3.3112507537253255e-02
31 9.0045304988793262e-02 -1.8231341288549574e+00 2.3742513074004279e-01
32 -1.2470409586792943e+00 -5.5183262927438381e-01 8.3424720589813095e-01
...

72
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:23 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
@ -52,41 +52,41 @@ init_forces: ! |2
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
run_vdwl: -114.579218859094
run_vdwl: -112.561397617355
run_coul: 0
run_stress: ! |2-
1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00
1.3369777615744354e+02 1.3004752994085680e+02 1.3320208526824615e+02 1.3747668586704531e+01 -5.2218775435270448e-01 -8.4749563526951750e+00
run_forces: ! |2
1 4.3104820933110216e-01 -2.6368885400461839e-01 6.0881198145076927e-02
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
14 1.4992490201053872e+00 -1.8390091571631242e+00 5.6335813085637065e+00
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
23 1.2261863045347119e+00 5.2282462258487570e+00 -1.2811265120115127e+00
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
1 5.0396259885197514e-01 -2.2262529064903203e-01 8.2292633144598004e-02
2 -1.1752759366285856e+00 -7.4133184308735811e-01 1.9484764113292306e+00
3 -3.3972495220596737e+00 5.7563277011972032e+00 -1.7822230069833129e+00
4 3.5910497819252849e+00 -4.8514176759041856e+00 -3.7068971625102423e+00
5 -1.3961136778694081e+00 9.0262473991038972e-01 5.1487266282865507e-01
6 -1.4985650101945092e+00 4.6217012942283808e-01 1.7909021779056034e+00
7 -1.6534133639793331e+00 2.7335352397612032e+00 -2.1055074693428240e+00
8 -2.2507003037921343e+00 -7.4039470389228352e+00 -3.3578370006998357e+00
9 6.5550227617588552e-01 -4.1113851667205570e-01 -1.0784562422333035e+00
10 -7.5886296269476761e-01 -1.4840718417519412e+00 -3.5637965257517301e+00
11 -2.2480872315317617e+00 -5.3309201200976641e-01 -5.8192884688055213e-01
12 3.6100527824238444e+00 -2.9376860991841258e-01 -1.8554573174458706e+00
13 9.2670458556225799e-02 1.9423514628858551e+00 -2.7195451050286668e+00
14 1.6070281856136417e+00 -2.1316378912186362e+00 5.9237471399162374e+00
15 -1.6573910458319150e+00 5.5248934252393420e+00 -8.0301993792534088e+00
16 3.5668085923229786e+00 -1.7579783014441719e+00 -1.5179125861386751e+00
17 2.8953712183402964e+00 2.1393480975687935e+00 1.3445486729725251e+00
18 -1.3669143484635145e+01 -4.0225901086221505e+00 -6.2531347002727404e+00
19 -6.3222805686621069e+00 -8.1503642806153778e+00 1.6346314894193827e+00
20 3.5391377485276072e+00 -2.1298379401591117e+00 1.2496083527576780e+00
21 2.5644796558264438e+00 2.6367403125774955e+00 2.9819408468845565e+00
22 9.2853188918867413e-01 -1.1755383944098975e+01 -6.4798643334796824e-01
23 1.2991417881296388e+00 5.5083575602485970e+00 -1.4504181180347235e+00
24 9.8249057865497225e+00 2.0688913867109906e+00 8.7568532449126515e+00
25 1.2094080839504690e+01 5.0761908746485274e+00 5.5551465207235773e-01
26 -2.1574906400925413e+00 -3.9454098299655374e+00 4.1508275650315465e+00
27 1.0941632378663124e+00 8.6610996919432182e-01 5.7452859594600814e-01
28 -9.4213644131153060e-02 1.0518784799995187e+00 -7.1975755377961048e-01
29 -3.3454865188278154e-01 1.1743455262903380e+01 -3.6211982591997532e-01
30 -1.1769394280323107e+00 3.5180656708783040e+00 -3.5456714284917923e+00
31 6.9233177584866690e-01 -2.4276408190309331e+00 1.1246670338253619e+01
32 -8.7689431436337593e+00 3.3129563092370934e-01 5.2343391874058709e-01
...

172
unittest/force-styles/tests/atomic-pair-reax_c.yaml Normal file
View File

@ -0,0 +1,172 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:24 202
epsilon: 1e-11
prerequisites: ! |
pair reax/c
fix qeq/reax
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c
input_file: in.empty
pair_style: reax/c NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson C O
extract: ! ""
natoms: 64
init_vdwl: -4208.20379453327
init_coul: -268.025868109969
init_stress: ! |2-
2.3677048490920824e+03 3.0802122558803894e+03 1.2727815110256352e+03 -1.5387991688244833e+03 -1.0906364142624241e+03 1.1229877249520346e+03
init_forces: ! |2
1 2.9634051452159092e+01 -5.6267761875030658e+02 -1.6668253255975264e+02
2 -1.5938437728854763e+02 -2.2076601831952277e+02 -1.7161994484506349e+02
3 -3.1194106231120934e+01 -3.0591930644164984e+02 4.4652570958886855e+01
4 4.4646653320086006e+02 1.7080811286682768e+02 1.7439026170464757e+02
5 -1.1512606621586120e+02 7.9716954463543715e+01 1.7959700550169842e+01
6 -7.1695199301551634e+02 4.0749156821010061e+01 2.1512037025864390e+02
7 2.3022543693157868e+02 -9.0170756873660693e+01 8.2190170006827103e+01
8 -2.1141251466323027e+01 -1.5635879347049067e+02 1.6101907187949953e+02
9 -1.2130842270575529e+02 -2.7960689135673749e+02 -1.9629114850260629e+02
10 -3.7631710890081683e+02 3.4103240548842098e+02 -1.8166279141141010e+02
11 -1.6154553323830120e+02 1.5743068117734555e+02 3.5832389058238908e+02
12 6.1602989065533677e+02 -1.4821564423137232e+02 1.0871005319359449e+02
13 -2.1366561068611992e+02 -3.0163595494862591e+02 5.2420406156009221e+02
14 2.5933950255870195e+02 -1.7967300062480934e+01 -2.7733367021033393e+02
15 1.7570537661851756e+02 1.7550639099552842e+02 -9.5789475936401502e+01
16 3.0588529285446674e+02 -4.7675556549182751e+01 -3.4330544488853229e+02
17 -1.5018545342641502e+02 1.3259542010622835e+02 2.3200545258695152e+02
18 1.6469564396901859e+02 -1.0816413254504512e+02 2.1207485840072781e+02
19 2.4759285902953567e+02 -4.8758383780475292e+01 -2.2494100786652814e+02
20 1.2418785577595527e+02 2.5137242577522335e+02 -1.5341186115707405e+01
21 -1.9556210564940739e+02 2.3152590535605817e+01 -1.2529729601983919e+02
22 2.4829386068621537e+02 -2.9828789153725000e+02 -4.0455445433034242e+01
23 8.2076007650246268e+01 1.3042103437660427e+02 1.5221389911908562e+02
24 -7.6912973583004117e+01 2.3539925428997182e+02 -1.7129603802759658e+02
25 -2.9782413878288601e+01 -1.8931910469290884e+02 6.7989202537834629e+01
26 -3.9488494691858733e+01 2.1025614474841166e+00 -2.0748963060927093e+02
27 -2.7704110443954568e+02 5.3736974078111837e+02 4.2318884882982655e+02
28 -2.9303219943086964e+02 -5.1154115419315801e+01 -2.3633993403319352e+02
29 1.2970484011863229e+02 -4.2266229540891523e+01 1.6350076615001245e+02
30 5.6925606430450244e+01 3.7880191852738363e+01 6.8636397133393515e+01
31 -1.9325596697344542e+02 -1.1645368911552394e+02 -2.0671692761029085e+01
32 1.2360965200003356e+02 -3.3253411369799544e+01 -1.0516118459008628e+02
33 6.5241847803264264e+01 3.7105112939426823e+02 6.0972558235487462e+01
34 -2.3124259597670152e+02 -1.1681740329837199e+02 -2.5838262648349195e+02
35 -4.1912226107435538e+02 7.9942920270919515e+01 3.1021023518178822e+02
36 -1.8561789047275289e+02 -1.1563628711158724e+02 -4.2360172436739234e+01
37 8.8271496723997984e+00 -3.5266450940740185e+02 -6.0505384072464253e+01
38 -1.9249505149150679e+01 1.1716319600328805e+02 -2.3477222840192979e+02
39 -1.0433878247256505e+01 -7.0902801856124668e+01 1.4264113912371403e+02
40 3.3265570779159901e+02 -8.8675933035708010e+02 1.6250845779831312e+01
41 -6.4537349815542413e+01 1.5189506353207591e+02 -1.8225353662815957e+02
42 2.3368723487133941e+01 1.1821526859991214e+02 4.1207323013177859e+02
43 -3.5145546474481449e+01 -3.6511647370571314e+00 2.4936793079195368e+02
44 -1.2881828259629406e+00 -2.4877240180809443e+02 7.9235766494652268e+01
45 2.0871504532583336e+02 -1.0817588901332421e+02 -4.1291808327418767e+02
46 -1.3837716960724282e+02 4.6114279241771982e+02 -2.4013801845132105e+02
47 1.3255320792807126e+02 2.8747276038957534e+02 -3.2896384987639095e+01
48 7.8145138718960652e+02 6.5215432481087248e+01 -6.2304789958695994e+02
49 2.4486314507349098e+02 1.9101300126648027e+01 3.7417037047533785e+02
50 2.9821275118609668e+02 3.0684252095011033e+02 5.6994896759607411e+02
51 -8.0052405736428466e+02 5.1024940640343124e+02 7.5829315450302556e+02
52 -9.2130898885920971e+01 1.1909837120722435e+02 -2.4118832391136704e+02
53 -3.6386926333492499e+02 -2.0729203700042348e+02 -3.4910517647674493e+02
54 -8.3399710534859324e+01 1.8942260327527066e+02 -1.2868598438441273e+02
55 -2.5305956575882524e+02 -1.1005916187119085e+02 -3.0893514828401271e+02
56 1.7364614503186098e+02 -2.5754370913466397e+02 -4.3744509948530059e+01
57 4.2667925201490533e+02 1.5529221173801471e+02 -3.9988499000695890e+02
58 -3.9656744140931579e+01 7.8953243693622596e+01 2.6135299122214326e+02
59 -2.7594240444747766e+02 1.9891763338576968e+02 2.4122500794444767e+02
60 -2.5675904361267118e+02 -1.1527171320999500e+02 9.9923550442604068e+01
61 3.0884427580032076e+02 4.9986415802554944e+02 -1.3369122169845875e+02
62 2.8530106503430972e+01 5.9540697567549117e-01 -2.7403025931165831e+02
63 2.5297054006405324e+02 -2.7640485799390927e+02 -1.9200503841891754e+02
64 -8.4680445259235810e+01 -1.5737027404334836e+02 1.5637808719891763e+02
run_vdwl: -4208.20960310156
run_coul: -268.025834774416
run_stress: ! |2-
2.3675903993358406e+03 3.0802227297812642e+03 1.2727311522665882e+03 -1.5388669378280856e+03 -1.0907269208274088e+03 1.1229243202747448e+03
run_forces: ! |2
1 2.9635294281436092e+01 -5.6267712552700186e+02 -1.6667999923843206e+02
2 -1.5938673400140527e+02 -2.2076536449677653e+02 -1.7162354129440891e+02
3 -3.1189858281210785e+01 -3.0593580065887033e+02 4.4645958607345577e+01
4 4.4646581891377559e+02 1.7080959763779822e+02 1.7439093938229493e+02
5 -1.1512839796352765e+02 7.9717058687958001e+01 1.7957487669481100e+01
6 -7.1695602565953550e+02 4.0752829698478386e+01 2.1512533839223761e+02
7 2.3022644486507866e+02 -9.0168915600464501e+01 8.2194655874286369e+01
8 -2.1149264848910175e+01 -1.5637111051646082e+02 1.6102981315503155e+02
9 -1.2130987756625950e+02 -2.7961363383960696e+02 -1.9628960069621482e+02
10 -3.7631817089739258e+02 3.4103259385919483e+02 -1.8166532788364435e+02
11 -1.6154687915100456e+02 1.5742797820605873e+02 3.5832199951133140e+02
12 6.1603841944552107e+02 -1.4820397700260011e+02 1.0871524086045234e+02
13 -2.1367529106982624e+02 -3.0167446795645282e+02 5.2424091634214585e+02
14 2.5933827511245227e+02 -1.7968203382107991e+01 -2.7733114072560983e+02
15 1.7570793004227912e+02 1.7551005525189765e+02 -9.5784231788957229e+01
16 3.0586985592964720e+02 -4.7679566106090903e+01 -3.4332192731516005e+02
17 -1.5018636472319054e+02 1.3259146324636768e+02 2.3200578297682745e+02
18 1.6469881174797919e+02 -1.0816836176970681e+02 2.1207670716671672e+02
19 2.4759420520521982e+02 -4.8758383157848726e+01 -2.2494116682891169e+02
20 1.2419960666459312e+02 2.5137933265677643e+02 -1.5328241144786812e+01
21 -1.9556094492813440e+02 2.3151723981859487e+01 -1.2529581330695682e+02
22 2.4829941584472434e+02 -2.9829345245026002e+02 -4.0446702084680311e+01
23 8.2074458696897636e+01 1.3042100306278206e+02 1.5221371881645402e+02
24 -7.6917668833393961e+01 2.3540360228741474e+02 -1.7130192995348895e+02
25 -2.9742104523748988e+01 -1.8935699467866542e+02 6.7995874219778344e+01
26 -3.9494943772414118e+01 2.1074054700131106e+00 -2.0748981609909322e+02
27 -2.7704003655188802e+02 5.3736954143358219e+02 4.2318574013795291e+02
28 -2.9302855291141344e+02 -5.1149666119061756e+01 -2.3633679976969094e+02
29 1.2970505460316522e+02 -4.2266433901186595e+01 1.6349685185829642e+02
30 5.6925896868100061e+01 3.7880918758124416e+01 6.8637128510118643e+01
31 -1.9325534294267334e+02 -1.1645328076630720e+02 -2.0671892621504433e+01
32 1.2360198063047470e+02 -3.3253019999994883e+01 -1.0516936549572080e+02
33 6.5239383936127538e+01 3.7104662858441014e+02 6.0974455303813109e+01
34 -2.3124084085048867e+02 -1.1681523003062699e+02 -2.5837805461659735e+02
35 -4.1912113383003572e+02 7.9943750613190943e+01 3.1020725803699969e+02
36 -1.8561422052416717e+02 -1.1563434085907485e+02 -4.2360108129760114e+01
37 8.8275421439853545e+00 -3.5266971563414063e+02 -6.0507541452884695e+01
38 -1.9245036832008864e+01 1.1717726898956253e+02 -2.3478417248390394e+02
39 -1.0434224692455489e+01 -7.0902644440221152e+01 1.4263978421851866e+02
40 3.3271177801104579e+02 -8.8679293552758975e+02 1.6219742097522396e+01
41 -6.4538764985979284e+01 1.5189397693612446e+02 -1.8225441696827028e+02
42 2.3368235855950271e+01 1.1822246665265955e+02 4.1207745038608465e+02
43 -3.5145643416957128e+01 -3.6517162539675607e+00 2.4936784353003958e+02
44 -1.2879745401173426e+00 -2.4877345145177651e+02 7.9236449970532846e+01
45 2.0871643412343590e+02 -1.0817571271652029e+02 -4.1291831345583290e+02
46 -1.3836372705500636e+02 4.6117938292216792e+02 -2.4016736526257426e+02
47 1.3255125611053478e+02 2.8747591615862939e+02 -3.2895660248580036e+01
48 7.8145417759941688e+02 6.5214930060474302e+01 -6.2304930828901490e+02
49 2.4488281403350587e+02 1.9105496615734893e+01 3.7418605144315814e+02
50 2.9822129513623162e+02 3.0683153982649424e+02 5.6994490418787450e+02
51 -8.0058572063723739e+02 5.1028617285810617e+02 7.5832431569053767e+02
52 -9.2137024513584748e+01 1.1910687193191870e+02 -2.4119120858089093e+02
53 -3.6387082584370717e+02 -2.0729771077034724e+02 -3.4910499737703145e+02
54 -8.3401322475858819e+01 1.8942466656608883e+02 -1.2869045777950635e+02
55 -2.5309678413623661e+02 -1.1001947899860551e+02 -3.0896372370111590e+02
56 1.7364604573970860e+02 -2.5754429115057047e+02 -4.3743962049926409e+01
57 4.2666362581830975e+02 1.5528157995548534e+02 -3.9988032807883297e+02
58 -3.9656744873436978e+01 7.8953170998895359e+01 2.6135222052438655e+02
59 -2.7594581611220792e+02 1.9891770704106938e+02 2.4122933700028292e+02
60 -2.5675992319674720e+02 -1.1527235824442458e+02 9.9923831048598458e+01
61 3.0884428120727830e+02 4.9986711220603212e+02 -1.3369013376809971e+02
62 2.8530678742782751e+01 5.9283151666778267e-01 -2.7403002505086550e+02
63 2.5296775626792288e+02 -2.7640525289650611e+02 -1.9200401038421046e+02
64 -8.4674586435418931e+01 -1.5736397776818120e+02 1.5637348700606000e+02
...

172
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml Normal file
View File

@ -0,0 +1,172 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:25 202
epsilon: 1e-10
prerequisites: ! |
pair reax/c
fix qeq/reax
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c
input_file: in.empty
pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6
pair_coeff: ! |
* * ffield.reax.lg C O
extract: ! ""
natoms: 64
init_vdwl: -3780.05455778888
init_coul: -279.915673357255
init_stress: ! |2-
3.6448951295886809e+03 3.7339747706707872e+03 3.9381618834038791e+03 -8.8619786783545931e+02 2.5350870087071300e+02 -5.2815321737906061e+02
init_forces: ! |2
1 -1.4572029645683264e+02 -2.2140279106291507e+02 -1.4808209307797372e+02
2 -1.7648559093934148e+02 -1.0146253457806542e+02 -1.7990394625657274e+01
3 -2.0615681734642330e+01 -4.0343795757803508e+02 -3.8603528931018054e+01
4 2.6614805335034998e+02 4.0003808276416684e+01 1.4690013778960667e+02
5 9.7835379063416177e+00 4.3883349405662791e+01 4.9796878717762787e+01
6 -2.6938292077229727e+02 3.3510334278335421e+00 2.2965715764113384e+02
7 3.2574907048037380e+02 -1.7976941537341810e+02 2.2179461677416583e+02
8 9.9964451146865471e+01 -2.8685082304987185e+02 1.4158552983794476e+02
9 1.6434754325282601e+01 -1.9355787416131696e+02 -9.4334270045756043e+01
10 -2.0854046881408067e+02 1.0026332198593936e+02 -1.5021108992594620e+02
11 -2.0573869228583661e+02 2.7604115414799344e+02 5.5777178022191936e+02
12 5.0287983468578147e+02 -6.0967301596834591e+02 3.9376960681073700e+02
13 -9.1248851272055674e+01 3.5482322889104140e+01 7.9771590707710800e+01
14 1.1722782444599024e+02 7.0786340536242163e+00 -1.1012937857655862e+02
15 2.0459798791677210e+02 1.1350278391711655e+01 -6.9643830810411416e+01
16 6.4801734481789666e+01 2.7717249468796996e+02 9.6968479199374073e+01
17 -1.1757359629210440e+02 7.5596700050451688e+01 8.2370289516995197e+00
18 1.4980090631536169e+02 4.6438235985629220e+01 1.9074239639237979e+02
19 9.9231823331994249e+01 -3.4161546701845765e+01 -9.3483634123621087e+01
20 3.4394881232874110e+02 1.8755825664166662e+02 1.8392127409682581e+02
21 -1.7639610172391272e+02 5.9887963695524753e+01 2.3192666899298981e+01
22 3.5943370198457734e+02 -4.9707358210204012e+02 2.0606470760846634e+02
23 1.7581454592506283e+01 2.1298589011272401e+02 1.9485076353331874e+02
24 -1.8644255768132263e+02 2.0152190140053236e+02 -1.5033309490489984e+02
25 6.6423577752363499e+01 -2.6628307450649118e+02 6.5041785228006987e+01
26 -2.9537785779457244e+02 1.8889631581804576e+02 8.6386764001190215e+01
27 1.0405918844455742e+02 -2.5941844595001200e+00 -6.3479328226780297e+01
28 -1.7940076477784703e+02 -1.9073773001560042e+02 -1.6921173789426470e+02
29 2.8517719341938289e+02 -9.8606325860704928e+01 -1.5865623093424992e+02
30 3.3012242903480393e-01 9.9396498728799443e+01 3.2850839694515677e+00
31 -1.8086381055199379e+00 -5.1096382098849077e+01 6.0017778789149006e+00
32 3.1529080422017097e+02 -1.2793618573898891e+02 -2.4176655958597905e+02
33 -5.4059845316529982e+00 1.7567793716993873e+02 -1.1807703472018468e+02
34 -1.9400422792080016e+02 -1.0951834015498645e+02 -1.5439493063315896e+02
35 -1.9195028872533084e+02 -1.2771069506738369e+01 1.3164511899864968e+02
36 2.1450496684040476e+02 4.8524211958783019e+02 -2.2938069671779124e+02
37 -3.3553470604466861e+02 -4.9645835564195778e+02 2.1990191695195585e+02
38 -3.2544634716452649e+01 2.4953051954442103e+01 -1.5693055302887637e+02
39 -1.5399380031833186e+01 2.3903552655945369e+01 9.6153869485537527e+01
40 -6.4358524883048119e+01 1.7841114478565163e+02 1.6199309566416363e+02
41 -2.4659875162869224e+02 2.3085714222291421e+02 -2.9640003056844074e+02
42 -2.9451816756430145e+02 4.3373137951523881e+02 4.3706447002809585e+02
43 1.3265813359025546e+02 -2.9267792386382844e+01 2.3063687596593061e+02
44 1.0054916914535585e+02 -2.0011423542533092e+02 1.1673423852526635e+02
45 1.5191419311763582e+02 -3.3909681846522182e+02 -6.8137727102148324e+02
46 -3.6974683734054048e+02 6.5878375129662163e+02 -1.2846618277461354e+02
47 7.0999436005486899e+01 2.6787204282530024e+02 -2.6037631699380153e+01
48 4.8459114652542161e+02 -1.6692984322713417e+02 -3.2654222496284581e+02
49 1.0015069521843192e+02 1.7138648274496632e+01 1.2769578723947120e+02
50 -2.5642349862470508e+02 4.8550182268850142e+02 1.7833824453195746e+02
51 1.5929454215699664e+03 -1.5099874513231559e+03 1.3757379604584460e+03
52 -3.9361841716365302e+02 2.9260629050190221e+02 -2.7081695001177656e+02
53 -1.2156822810124922e+03 1.0481194207223216e+03 -1.7260439380729260e+03
54 5.4550048561223889e+01 1.0309107570306772e+02 -6.1755737140629734e+01
55 -2.0237966584139775e+02 1.8109638545320627e+02 -4.9049185930881845e+02
56 2.0035852288703015e+02 -1.8905601495144680e+02 -1.3674988378339864e+02
57 -1.7850181832398803e+02 -3.3738128559238868e+02 -1.4864548151794997e+02
58 -2.5672973403862750e+02 -1.3337752501158548e+02 8.4361840521538781e+01
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60 -7.4397281468755821e+01 -6.8191313100547362e+01 5.7945873657168903e+01
61 9.6097455977519928e+01 4.4560160451051973e+02 5.3539867605744419e+01
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63 -2.5659895412732226e+01 -3.1619326785330378e+02 5.0013180663156710e+01
64 2.5886074093968855e+01 -6.0852122206871925e+01 7.5059691631914314e+00
run_vdwl: -3780.05347390992
run_coul: -279.915602843914
run_stress: ! |2-
3.6449190860682643e+03 3.7339547135739058e+03 3.9381731084171565e+03 -8.8617648240339543e+02 2.5350122212091981e+02 -5.2818520710537973e+02
run_forces: ! |2
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2 -1.7648308397779235e+02 -1.0146477741996672e+02 -1.7988558948131221e+01
3 -2.0614227228633823e+01 -4.0344097417855238e+02 -3.8604729133131215e+01
4 2.6614888483484418e+02 4.0003234613562718e+01 1.4690057491500562e+02
5 9.7845353993210757e+00 4.3882567909729040e+01 4.9797207642045677e+01
6 -2.6938082734775594e+02 3.3524823444182630e+00 2.2965816523899235e+02
7 3.2575187542507791e+02 -1.7977227944937169e+02 2.2179960580675152e+02
8 9.9964011515726739e+01 -2.8685358089601482e+02 1.4158731106157231e+02
9 1.6438524923736644e+01 -1.9355302991489253e+02 -9.4334960672514242e+01
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13 -9.1246236584998883e+01 3.5490065792296186e+01 7.9756754045764964e+01
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18 1.4979763484000514e+02 4.6437981230754680e+01 1.9074030927267040e+02
19 9.9232177039551743e+01 -3.4161491191063057e+01 -9.3482743694123911e+01
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21 -1.7639675023083032e+02 5.9884188602876513e+01 2.3197830826168012e+01
22 3.5944608335498276e+02 -4.9708524898876021e+02 2.0607149093293810e+02
23 1.7579271068638736e+01 2.1298728097754687e+02 1.9485168054795750e+02
24 -1.8644003680983860e+02 2.0152727772546126e+02 -1.5032646302314092e+02
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26 -2.9538210986747896e+02 1.8889963664467763e+02 8.6392520853920516e+01
27 1.0405463527343457e+02 -2.5883797810836899e+00 -6.3473815684801785e+01
28 -1.7939102939145226e+02 -1.9072998240489997e+02 -1.6920314161246782e+02
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30 3.2948855593638848e-01 9.9396107066086955e+01 3.2866521919189089e+00
31 -1.8093342589558659e+00 -5.1090324665848712e+01 5.9965783206663161e+00
32 3.1528757881180007e+02 -1.2794634397194349e+02 -2.4177668881260021e+02
33 -5.4083133243805372e+00 1.7567908978406618e+02 -1.1807415000724265e+02
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36 2.1450819558036866e+02 4.8524393939315888e+02 -2.2938259760791684e+02
37 -3.3553755452540895e+02 -4.9646067746196536e+02 2.1990265059231979e+02
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42 -2.9452038269198692e+02 4.3373690323403952e+02 4.3706797334309402e+02
43 1.3265462163819998e+02 -2.9274830054471895e+01 2.3064015623266641e+02
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55 -2.0239005919386466e+02 1.8108787078448725e+02 -4.9048334046900078e+02
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60 -7.4398955008919714e+01 -6.8191485113974892e+01 5.7946912127557717e+01
61 9.6097667682189197e+01 4.4562130970058109e+02 5.3555842003747642e+01
62 3.3087710298162186e+01 1.3291451685900134e+02 -3.6140086918051345e+01
63 -2.5660817878335301e+01 -3.1619388904758910e+02 5.0012563149825205e+01
64 2.5890372243019073e+01 -6.0849122994338025e+01 7.5030153780264586e+00
...

170
unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml Normal file
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@ -0,0 +1,170 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:26 202
epsilon: 5e-13
prerequisites: ! |
pair reax/c
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! ""
input_file: in.empty
pair_style: reax/c NULL checkqeq no
pair_coeff: ! |
* * ffield.reax.mattsson C C
extract: ! ""
natoms: 64
init_vdwl: -8975.38106346063
init_coul: 0.592852986871656
init_stress: ! |-
-1.1526162173764681e+03 -4.6218014500723507e+02 3.1954383274884901e+02 -2.2197591028227616e+03 3.4480244373669785e+02 -1.2644452447488200e+03
init_forces: ! |2
1 -2.0916057489019278e+02 -1.8819573882656792e+02 -2.2843342560290171e+02
2 -5.9711660034805291e+01 -1.3795294129596448e+02 -6.1450415050409106e+01
3 1.0924699545317881e+02 5.4683388561496884e+01 8.7122903226954129e+00
4 2.2394129214932286e+02 -1.2607110719575815e+02 5.6116628706921283e+01
5 2.1339173392425103e+01 2.3982132147793212e+02 -1.1311227256425612e+02
6 -2.3465218593173694e+02 8.7997863600775148e+01 7.1405034243397978e+01
7 1.7783507933620086e+02 3.8498185748852222e+01 -2.7669272643606155e+02
8 -2.1014288646597468e+01 -4.0711968506334620e+02 1.5140757706928005e+02
9 -5.9307137188585735e+01 2.6264734812019469e+02 1.7442573676385443e+01
10 -8.4525778086876372e+01 1.5450140994331881e+02 6.0015146335720981e+00
11 -1.1159775028831375e+02 1.8656236384929730e+02 3.4449805909515084e+02
12 3.3347376393571255e+02 -3.8243903563632881e+02 5.1141444486612528e+01
13 -3.9347479057410175e+02 -9.9340014971740487e+01 2.4784035090896253e+02
14 1.7611459182140416e+02 -2.8017601742944402e+02 -2.7997644562222024e+02
15 2.5245744141516636e+02 -5.4739900421247576e+01 -1.3455773775633745e+02
16 1.6595098746018405e+02 1.6278076690062335e+02 4.2176787064349710e+01
17 4.0560547690525915e+01 2.0278202415209444e+02 1.1655337573721710e+02
18 1.9349019934523830e+02 -3.1749998507536635e+01 -3.0048600991173725e+01
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20 1.3106558748347643e+02 2.5186173846559516e+01 1.3540015692568889e+02
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50 9.0194565818523955e+01 2.6674460312457484e+02 4.8188042682115714e+01
51 2.7001317908987642e+02 -2.5024437918679871e+02 3.3082272466414395e+02
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53 -3.0038447974652507e+02 1.7427208891886863e+02 -2.8369940533043155e+02
54 -1.8044322949045332e+02 3.2006167622599366e+02 -2.1986764638272368e+02
55 -6.7026995338193800e+01 2.8420556560193825e+02 -1.8256943632991815e+02
56 -9.3944897793228427e+02 7.6593871052490795e+02 -4.5872941120666036e+02
57 -2.7671724574062154e+01 -1.7257977562305285e+02 -1.6210118849324644e+02
58 7.1032070297632515e+02 -8.0881938208311499e+02 4.6676948457734852e+02
59 1.5682857500225748e+02 5.9891527233627251e+01 1.2646558890105979e+02
60 9.4076874705709940e+01 -1.1749874299724539e+02 -2.9919368333582653e+01
61 -4.8945763699767674e+01 1.6634783727405593e+02 6.7645978441449785e+01
62 1.6618577867039602e+02 7.3503605317082460e+01 2.2193892218236812e+02
63 4.6491757293229652e+00 -3.5581179274724047e+02 -3.8944419279304846e+01
64 -2.0021113303887086e+02 -1.1223202348830976e+02 3.0276216112541510e+02
run_vdwl: -8975.38042076783
run_coul: 0.592853076313598
run_stress: ! |-
-1.1524045146329236e+03 -4.6202672628887268e+02 3.1947257175242049e+02 -2.2198788293036200e+03 3.4537925625758328e+02 -1.2645006400276918e+03
run_forces: ! |2
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2 -5.9713089401385787e+01 -1.3795344000202866e+02 -6.1452818077516426e+01
3 1.0924320976999630e+02 5.4687819694184142e+01 8.7119001425249518e+00
4 2.2394063345773969e+02 -1.2606895888134676e+02 5.6116327882122533e+01
5 2.1344393241529360e+01 2.3982487161745496e+02 -1.1311589687086055e+02
6 -2.3464311544028666e+02 8.7956955368837427e+01 7.1434549534144523e+01
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8 -2.1021838063645568e+01 -4.0712804090199722e+02 1.5141447171445833e+02
9 -5.9306114388327742e+01 2.6264890826456997e+02 1.7441651570743588e+01
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48 -7.0870567240296412e+00 -2.1510840134220808e+02 2.8256287551251631e+02
49 2.4924760680789768e+02 -2.5986199354026756e+01 -1.9539743684221278e+02
50 9.0194077117530043e+01 2.6674400385736777e+02 4.8189887304663067e+01
51 2.7001321252850289e+02 -2.5024728349358162e+02 3.3082537396992757e+02
52 2.6774804404985821e+02 -1.3486815275053038e+02 -1.0995893066873343e+02
53 -3.0038420314626603e+02 1.7427256870890602e+02 -2.8369883331393498e+02
54 -1.8044337650670002e+02 3.2006027628882646e+02 -2.1986948976707882e+02
55 -6.7001753892442011e+01 2.8430150309051572e+02 -1.8265115796763561e+02
56 -9.3985837397072532e+02 7.6632225180339810e+02 -4.5884355139046016e+02
57 -2.7678338148623979e+01 -1.7258885892537234e+02 -1.6210010817478292e+02
58 7.1048197789438450e+02 -8.0911013609888585e+02 4.6702832864248001e+02
59 1.5682431931196510e+02 5.9896412584257810e+01 1.2646734132724080e+02
60 9.4082766259421007e+01 -1.1751801568433156e+02 -2.9921033400739130e+01
61 -4.8935117837153584e+01 1.6627961752299834e+02 6.7603012413403007e+01
62 1.6622090697397982e+02 7.3539705289790803e+01 2.2199414281313432e+02
63 4.6500905620167821e+00 -3.5581268146467818e+02 -3.8945035187443878e+01
64 -2.0020316331354053e+02 -1.1222336846987974e+02 3.0276528613232387e+02
...

72
unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:27 202
epsilon: 5e-13
prerequisites: ! |
pair table
@ -49,41 +49,41 @@ init_forces: ! |2
30 -4.2584465166652936e-02 -3.0054615946788474e-02 -8.4428957096643942e-02
31 -2.0649926244740491e-02 -1.1590442114762316e-01 7.4794527710849712e-02
32 -1.9354598378544019e-01 -6.3287613853627508e-02 -2.2278111493111191e-02
run_vdwl: 1.66741314145205
run_vdwl: 1.66856268800034
run_coul: 0
run_stress: ! |2-
6.1931374572792954e+00 6.0579168006450157e+00 5.8831944925174655e+00 2.0546568651742717e-01 -2.2310825568610582e-02 -9.0786598388712531e-02
6.1952311663382620e+00 6.0614392437022566e+00 5.8875647278117054e+00 2.0717006197774884e-01 -2.1333105104445964e-02 -8.9586451595579902e-02
run_forces: ! |2
1 1.0245582840443836e-02 6.5151854710940468e-02 1.3361955389177321e-02
2 -2.2314027604621318e-02 -7.7535528641419729e-02 4.9002169116395371e-02
3 -3.9051836443840873e-02 1.8729640241706769e-01 -5.0368800191922920e-02
4 2.1556848319449432e-02 -9.6560257281038397e-03 -5.2226270227499996e-02
5 5.5692513794487093e-02 1.4100131039803696e-01 3.6433829498680612e-02
6 4.2104114940438239e-02 2.9061099461956740e-02 -8.0757486645345530e-03
7 -6.4974396400004103e-02 9.0834827653364231e-02 -1.1497303228903639e-02
8 -6.9891945210390563e-02 -6.1365585968288172e-02 4.5058971443054034e-02
9 1.5494788785065767e-02 -5.6313873741252601e-02 -2.9239516346795842e-02
10 -3.0025791257554668e-02 -1.4356984394446920e-01 -1.1248096343757182e-01
11 -4.0162199915935268e-02 -5.1244062549941558e-02 4.2120428458812920e-02
12 3.2219067015055440e-02 -8.8023947653775636e-02 -4.0000605662452050e-03
13 -1.9322021317182518e-02 2.3705996957186400e-02 -4.6458078927757253e-02
14 5.7515188139881337e-02 -1.5720861856457415e-02 6.8903466211661560e-02
15 -3.1550376834563972e-02 3.2004964657920229e-02 -2.7509931415147928e-02
16 1.0690614440695038e-01 -9.0850865144888507e-02 3.6425761956666795e-02
17 4.4576246121271583e-02 1.3023640557355332e-01 -7.6587762084134013e-04
18 -1.4790335009012934e-01 -3.4561193108141076e-02 -7.1476252590456105e-02
19 -1.5517474793926253e-01 -8.1735148865468926e-02 3.6534263240961207e-02
20 2.3564800733902859e-02 2.0130469558539449e-02 -3.4093822740206496e-02
21 1.6267868459547039e-01 4.8910520011812009e-02 4.9415963505101621e-03
22 3.9143651683370253e-03 -8.1172695145679000e-02 -1.0834230526190378e-02
23 4.9870311913370033e-02 1.2420611623040828e-01 -7.7833840076172459e-02
24 1.2773385871506515e-01 9.4431969129075782e-02 8.4509868356579518e-02
25 7.0376169719190279e-02 4.4792786930559310e-03 -4.6803763947891978e-02
26 -5.0364526911511179e-02 -1.4929711058338557e-01 1.2850817811267942e-01
27 4.6472580366719141e-02 -4.1923069078539394e-03 -1.3401923595724521e-03
28 1.1441857387906706e-02 5.8173904345736008e-02 7.3370361778840071e-02
29 4.7811159682183739e-02 1.0733827504367408e-01 -1.9879309433676450e-03
30 -4.2511930547412778e-02 -2.9916695214642831e-02 -8.4066745720912481e-02
31 -2.1952102296720562e-02 -1.1662029578060293e-01 7.4721379144302519e-02
32 -1.9497502987605872e-01 -6.5187354007956666e-02 -2.2832899526331281e-02
1 1.3134249472550126e-02 6.5510201473625004e-02 1.4146036345890697e-02
2 -2.2039573344135470e-02 -7.7588485000158275e-02 4.8916315387578096e-02
3 -3.8439918128248318e-02 1.8977371534710236e-01 -4.8731849712923506e-02
4 2.0980362197831393e-02 -9.8846450988062749e-03 -5.2587039844588776e-02
5 5.5995177756368829e-02 1.4253279617531009e-01 3.5587395309304624e-02
6 4.1613981768887615e-02 2.9579301520216102e-02 -7.0825553148169667e-03
7 -6.4258885949726355e-02 8.9476952054014833e-02 -1.0354781651553567e-02
8 -6.8729705700664737e-02 -6.0895260442125412e-02 4.4724892722415109e-02
9 1.4482225207595997e-02 -5.5309013657411511e-02 -2.8306731345116094e-02
10 -3.2448326498501046e-02 -1.4464776854454503e-01 -1.1491399380071821e-01
11 -4.0384463132688363e-02 -5.0494511670038184e-02 4.2890457560861246e-02
12 3.1049715288197031e-02 -8.8136870143633181e-02 -3.9789632015512768e-03
13 -1.8662185074198423e-02 2.4491648446990373e-02 -4.7021210426121889e-02
14 5.6766854832423948e-02 -1.8416605122597990e-02 7.0020951549122801e-02
15 -3.1889694541598082e-02 3.1684225421592001e-02 -2.8098680283054712e-02
16 1.0976172812214702e-01 -9.1711892027847686e-02 3.7350137069033548e-02
17 4.3953690408596112e-02 1.3057427889636417e-01 -1.5215047936603689e-03
18 -1.4781241427028258e-01 -3.5551685051969963e-02 -7.0808497336688106e-02
19 -1.5577155608835769e-01 -8.1603182295195725e-02 3.7399093573260524e-02
20 2.4195342043258416e-02 1.9797928495550812e-02 -3.4097656485428188e-02
21 1.6279125035813624e-01 5.0622556692516057e-02 4.3861767492901155e-03
22 3.0808005120638027e-03 -8.1905029973223478e-02 -1.1677185805045008e-02
23 4.7300273656154787e-02 1.2323101758522344e-01 -8.0297816190661592e-02
24 1.2797846120677306e-01 9.4721543990869725e-02 8.3850172703102410e-02
25 6.9983697210703494e-02 4.2428781832062334e-03 -4.6765270774152684e-02
26 -5.1734472982834054e-02 -1.5092905862202721e-01 1.2865570928769271e-01
27 4.6210267378730449e-02 -4.6579641317464181e-03 -3.2491754928932678e-04
28 1.1178316079450953e-02 5.7642375438101016e-02 7.3686481611428961e-02
29 4.8801247801051863e-02 1.0737696991422141e-01 -3.0899403279808558e-03
30 -4.2583729082310590e-02 -3.0042506111919103e-02 -8.4407719074041418e-02
31 -2.0782623030144873e-02 -1.1599033475742046e-01 7.4794873035509954e-02
32 -1.9372009347723101e-01 -6.3493576984237618e-02 -2.2342378987097743e-02
...

72
unittest/force-styles/tests/atomic-pair-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:27 202
epsilon: 5e-13
prerequisites: ! |
pair table
@ -51,41 +51,41 @@ init_forces: ! |2
30 -4.2587368463202192e-02 -3.0047436022746527e-02 -8.4421201266270535e-02
31 -2.0646231349659299e-02 -1.1590205379082782e-01 7.4785818423894770e-02
32 -1.9352068689594826e-01 -6.3282139756026798e-02 -2.2278655095207611e-02
run_vdwl: 1.66727802356891
run_vdwl: 1.66842874884356
run_coul: 0
run_stress: ! |2-
6.1925738027578641e+00 6.0573149352705613e+00 5.8826519662480035e+00 2.0544288354756310e-01 -2.2314569036134008e-02 -9.0767397150969681e-02
6.1946185356811014e+00 6.0608444906913288e+00 5.8870835095750591e+00 2.0713242742857005e-01 -2.1315300788911050e-02 -8.9580203233208117e-02
run_forces: ! |2
1 1.0239417972012135e-02 6.5143936411888370e-02 1.3356763777998637e-02
2 -2.2314835701632570e-02 -7.7524477122967728e-02 4.8999346575662309e-02
3 -3.9043638693828556e-02 1.8727196361074283e-01 -5.0358906369839446e-02
4 2.1555046910191538e-02 -9.6562479880345862e-03 -5.2220025740068080e-02
5 5.5684458879600447e-02 1.4098102798381096e-01 3.6430504994586173e-02
6 4.2104147709418713e-02 2.9055058600247489e-02 -8.0778112152718948e-03
7 -6.4963866924303920e-02 9.0824824870264262e-02 -1.1492621439859574e-02
8 -6.9888106386663568e-02 -6.1362238801327997e-02 4.5061669154972568e-02
9 1.5493057273285156e-02 -5.6307006366398599e-02 -2.9234755420043165e-02
10 -3.0006706586658188e-02 -1.4355133290296190e-01 -1.1246538976169368e-01
11 -4.0156699765253455e-02 -5.1238883202820718e-02 4.2112202625462891e-02
12 3.2215165580774301e-02 -8.8013396380619557e-02 -4.0047290710007333e-03
13 -1.9322767417550984e-02 2.3711197649086194e-02 -4.6454058795633212e-02
14 5.7508424194302507e-02 -1.5717730349026085e-02 6.8892268883266869e-02
15 -3.1552192265302363e-02 3.2002449140037137e-02 -2.7508481800674743e-02
16 1.0688955089657577e-01 -9.0842508916126788e-02 3.6418887829925486e-02
17 4.4577236329712736e-02 1.3022532646095397e-01 -7.5825494000398793e-04
18 -1.4789247023417521e-01 -3.4554869410601124e-02 -7.1472651306375229e-02
19 -1.5516659799350990e-01 -8.1733259734237992e-02 3.6528023380248152e-02
20 2.3565292501585497e-02 2.0131963706666492e-02 -3.4090460756558867e-02
21 1.6266349958385409e-01 4.8905943278807026e-02 4.9357951969207243e-03
22 3.9108463662172284e-03 -8.1159914942901146e-02 -1.0833213112554453e-02
23 4.9862761614696910e-02 1.2418695431753196e-01 -7.7818580582703634e-02
24 1.2773299190190621e-01 9.4426552636226180e-02 8.4500013220674824e-02
25 7.0366190135544543e-02 4.4772942266913711e-03 -4.6793931216364631e-02
26 -5.0367407305875939e-02 -1.4928033291926532e-01 1.2849353197675831e-01
27 4.6468146723438429e-02 -4.1892634838488693e-03 -1.3380548635599163e-03
28 1.1447706368862415e-02 5.8175438626723523e-02 7.3359635688296038e-02
29 4.7807434863290775e-02 1.0732112842460283e-01 -1.9886348252873588e-03
30 -4.2515720470887731e-02 -2.9914625470396135e-02 -8.4056579797267661e-02
31 -2.1956047762899965e-02 -1.1661348485300055e-01 7.4709459326432123e-02
32 -1.9494431829672756e-01 -6.5181487099745139e-02 -2.2830961616444944e-02
1 1.3136405015519746e-02 6.5498536206097205e-02 1.4145214095606940e-02
2 -2.2034410423651667e-02 -7.7576693121538851e-02 4.8909358860435813e-02
3 -3.8436750474921857e-02 1.8975412237840655e-01 -4.8726187016363658e-02
4 2.0979009839150985e-02 -9.8856544954155391e-03 -5.2578884003490263e-02
5 5.5986385340335378e-02 1.4251676537479371e-01 3.5581722118314153e-02
6 4.1609477912926705e-02 2.9580714336645355e-02 -7.0799595458764155e-03
7 -6.4248263419537974e-02 8.9463099871546339e-02 -1.0353167690937956e-02
8 -6.8721035685484169e-02 -6.0890353008273349e-02 4.4724377870025867e-02
9 1.4478794027632313e-02 -5.5303840190565834e-02 -2.8303449824621626e-02
10 -3.2442225470238284e-02 -1.4462958347444255e-01 -1.1490636044802598e-01
11 -4.0380098198936315e-02 -5.0489237465722342e-02 4.2886366839783141e-02
12 3.1042573934613786e-02 -8.8124417892490550e-02 -3.9836223107036824e-03
13 -1.8662346594323406e-02 2.4488860531734036e-02 -4.7017569637503226e-02
14 5.6758398737186001e-02 -1.8417013099939757e-02 7.0021208727040221e-02
15 -3.1890718750375871e-02 3.1680945160164634e-02 -2.8099007087897577e-02
16 1.0974927295956437e-01 -9.1700581694579272e-02 3.7353604266666181e-02
17 4.3949599290549167e-02 1.3056022082771249e-01 -1.5186533101522860e-03
18 -1.4779065775094938e-01 -3.5545009034603448e-02 -7.0804115436467974e-02
19 -1.5575849273033265e-01 -8.1593798424580852e-02 3.7401403037003671e-02
20 2.4191762324487637e-02 1.9797661050897725e-02 -3.4094421586452622e-02
21 1.6277689383944274e-01 5.0613904402710908e-02 4.3814046214179373e-03
22 3.0808529409187316e-03 -8.1893387158318190e-02 -1.1674778822049670e-02
23 4.7291115645669610e-02 1.2321981673952434e-01 -8.0293924098566907e-02
24 1.2796476903734316e-01 9.4710000727985508e-02 8.3837701472172954e-02
25 6.9978511690556522e-02 4.2426845623083206e-03 -4.6754249512428875e-02
26 -5.1719879565222809e-02 -1.5090772643136091e-01 1.2863958130289438e-01
27 4.6200315012573274e-02 -4.6570545961200031e-03 -3.2130512222193833e-04
28 1.1176722714214035e-02 5.7636649192569951e-02 7.3675147792124071e-02
29 4.8792848254175826e-02 1.0735947043019201e-01 -3.0906432282771269e-03
30 -4.2586878118599319e-02 -3.0035634149439758e-02 -8.4400036833510272e-02
31 -2.0779775688602325e-02 -1.1598657888745820e-01 7.4785567642976225e-02
32 -1.9369217564568370e-01 -6.3486888668439864e-02 -2.2342323130913760e-02
...

72
unittest/force-styles/tests/atomic-pair-table_lookup.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:27 202
epsilon: 5e-13
prerequisites: ! |
pair table
@ -51,41 +51,41 @@ init_forces: ! |2
30 -4.2678491461167409e-02 -3.0167096740169222e-02 -8.4323491798094938e-02
31 -2.0446963122925290e-02 -1.1577119295225209e-01 7.4834425292344492e-02
32 -1.9338210089853922e-01 -6.2777766271189708e-02 -2.2198626823726184e-02
run_vdwl: 1.66790120138923
run_vdwl: 1.66836471086472
run_coul: 0
run_stress: ! |2-
6.1954399052539300e+00 6.0597796933663810e+00 5.8839846490596770e+00 2.0464958122047128e-01 -2.2990948428733799e-02 -9.0561388880444543e-02
6.1942043291654469e+00 6.0612653540830586e+00 5.8861497905111531e+00 2.0800105441755243e-01 -2.1762342247091705e-02 -9.1029111210449057e-02
run_forces: ! |2
1 1.0357196419898495e-02 6.5372257333873959e-02 1.3514409758410917e-02
2 -2.2518946587964585e-02 -7.7700478129363010e-02 4.8980708027650338e-02
3 -3.9187350884245992e-02 1.8746598368586515e-01 -5.0095509280450985e-02
4 2.1505122391926864e-02 -9.8121998835355474e-03 -5.2197325168546041e-02
5 5.6368397082486393e-02 1.4115837375527868e-01 3.6749677569935905e-02
6 4.2042380520510882e-02 2.9049092654418140e-02 -8.0059207630978693e-03
7 -6.5262053410956963e-02 9.1189712395790753e-02 -1.1162106417995799e-02
8 -6.9823982763573419e-02 -6.1642359327017858e-02 4.5148186601411129e-02
9 1.5581717631005403e-02 -5.6464988109373171e-02 -2.9179373549110328e-02
10 -2.9936010364121191e-02 -1.4403347574591194e-01 -1.1249323547874966e-01
11 -4.0279718641423851e-02 -5.1267663186455890e-02 4.2308426648069226e-02
12 3.2548290765190446e-02 -8.8360090934889973e-02 -4.1059424850670304e-03
13 -1.9100876563736404e-02 2.3923943182546592e-02 -4.6654992572323889e-02
14 5.7003886104469645e-02 -1.5977942426948746e-02 6.9080947733147463e-02
15 -3.1419200863690128e-02 3.2134894708585104e-02 -2.7460582419399034e-02
16 1.0678077169426231e-01 -9.0718758218836820e-02 3.6086450730476470e-02
17 4.4432206292973897e-02 1.3053785119638170e-01 -8.8349832217821166e-04
18 -1.4847693210486995e-01 -3.4770804844180284e-02 -7.1598050906370336e-02
19 -1.5584406172770648e-01 -8.1902850262455335e-02 3.6401901739187829e-02
20 2.3632828687886766e-02 2.0210640568054113e-02 -3.3962375402201296e-02
21 1.6251200328353549e-01 4.8509762572667509e-02 4.6262805117567836e-03
22 3.9297251786593766e-03 -8.1271664355599668e-02 -1.0814196256901271e-02
23 4.9681279655079395e-02 1.2435597457773782e-01 -7.8146336899556537e-02
24 1.2830345267622284e-01 9.4849763681645619e-02 8.4755594763442382e-02
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5 5.6476814434241865e-02 1.4263713150474955e-01 3.5297772378880717e-02
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21 1.6238933804757652e-01 5.0633096416577358e-02 4.8831657768131902e-03
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32 -1.9418287981373036e-01 -6.3622968998512802e-02 -2.2380524732036357e-02
...

72
unittest/force-styles/tests/atomic-pair-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:27 202
epsilon: 5e-13
prerequisites: ! |
pair table
@ -51,41 +51,41 @@ init_forces: ! |2
30 -4.2587398133307960e-02 -3.0047443784418228e-02 -8.4420705386072381e-02
31 -2.0646215207926085e-02 -1.1590108886476506e-01 7.4785520470549566e-02
32 -1.9351936740994052e-01 -6.3281923890906297e-02 -2.2278650628172247e-02
run_vdwl: 1.667273130413
run_vdwl: 1.66842322373739
run_coul: 0
run_stress: ! |2-
6.1925535687585693e+00 6.0572952105271769e+00 5.8826298841000604e+00 2.0544338949977917e-01 -2.2313078114848450e-02 -9.0766976514897041e-02
6.1945944680219887e+00 6.0608212867624980e+00 5.8870610546441418e+00 2.0713169827359051e-01 -2.1315981269016338e-02 -8.9579349983669246e-02
run_forces: ! |2
1 1.0239633061502058e-02 6.5143827221595174e-02 1.3356826587515483e-02
2 -2.2314719792140746e-02 -7.7524048417887792e-02 4.8999119168703323e-02
3 -3.9043356307568236e-02 1.8727112901323323e-01 -5.0358319574288206e-02
4 2.1555031522153656e-02 -9.6560578347078038e-03 -5.2219714561247452e-02
5 5.5684799810960112e-02 1.4098076857747269e-01 3.6430385068854737e-02
6 4.2103921190025241e-02 2.9054969033758940e-02 -8.0777612807259296e-03
7 -6.4964007703587665e-02 9.0824767825338215e-02 -1.1492723720965943e-02
8 -6.9887912879430303e-02 -6.1361831723537673e-02 4.5061147281770325e-02
9 1.5493100733112084e-02 -5.6306897360260899e-02 -2.9234346339233039e-02
10 -3.0007119234870205e-02 -1.4355108819988596e-01 -1.1246502096182201e-01
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12 3.2215137999640264e-02 -8.8013573068877235e-02 -4.0049314316609446e-03
13 -1.9322692643690253e-02 2.3710729865779583e-02 -4.6453771618837091e-02
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15 -3.1551853579254628e-02 3.2002270904692251e-02 -2.7508263221790400e-02
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17 4.4576981599750799e-02 1.3022472720372444e-01 -7.5802573483000615e-04
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21 1.6266310434046480e-01 4.8905845083266029e-02 4.9357148091662226e-03
22 3.9108125555495730e-03 -8.1159764595007206e-02 -1.0833146565530810e-02
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24 1.2773306535829987e-01 9.4426378198700950e-02 8.4499926668801975e-02
25 7.0365780658878857e-02 4.4772437288752168e-03 -4.6793953502009267e-02
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27 4.6468158385616867e-02 -4.1893770730035470e-03 -1.3381218640924168e-03
28 1.1447647509745237e-02 5.8175457185785213e-02 7.3359279966104529e-02
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31 -2.1955840630845491e-02 -1.1661294434426502e-01 7.4709133379083956e-02
32 -1.9494325826950429e-01 -6.5180990416658327e-02 -2.2830796417360581e-02
1 1.3136442618358161e-02 6.5498227315221855e-02 1.4145078995418579e-02
2 -2.2034256567348511e-02 -7.7576337733228889e-02 4.8909118840101927e-02
3 -3.8436900073276270e-02 1.8975362788816072e-01 -4.8726243374650938e-02
4 2.0978949241700288e-02 -9.8857580828319962e-03 -5.2578609546318052e-02
5 5.5986284770654149e-02 1.4251627158654043e-01 3.5581774581604449e-02
6 4.1609279569923184e-02 2.9580610890402377e-02 -7.0798904439686172e-03
7 -6.4247786974295090e-02 8.9462542236576847e-02 -1.0352978532861528e-02
8 -6.8720762724902296e-02 -6.0890051691569129e-02 4.4724106993147938e-02
9 1.4478842053986708e-02 -5.5303569073753112e-02 -2.8303411247561115e-02
10 -3.2442332492131298e-02 -1.4462919679170583e-01 -1.1490578061003126e-01
11 -4.0380055415556892e-02 -5.0488836940528713e-02 4.2886305220519144e-02
12 3.1042227992224478e-02 -8.8123764355279618e-02 -3.9836069180612353e-03
13 -1.8662268997237452e-02 2.4488419187471220e-02 -4.7017343341322765e-02
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17 4.3949528805055281e-02 1.3055969003223247e-01 -1.5187491825980459e-03
18 -1.4779000533887526e-01 -3.5544671045993903e-02 -7.0803577272391949e-02
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20 2.4191779948586647e-02 1.9797464684680625e-02 -3.4094272027510815e-02
21 1.6277653146417212e-01 5.0613511751031293e-02 4.3814156181018905e-03
22 3.0806866050182807e-03 -8.1893077377184098e-02 -1.1674669002377578e-02
23 4.7291190714284087e-02 1.2321965137783808e-01 -8.0293981500818887e-02
24 1.2796380350177128e-01 9.4709254075356381e-02 8.3837083622034791e-02
25 6.9978374487630321e-02 4.2426024253015776e-03 -4.6754323257751022e-02
26 -5.1719666836254230e-02 -1.5090737131881993e-01 1.2863915919640112e-01
27 4.6200160980032046e-02 -4.6572249711511141e-03 -3.2134775379477620e-04
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30 -4.2586901743155985e-02 -3.0035742375685015e-02 -8.4399525850689064e-02
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32 -1.9369116309296114e-01 -6.3486823660737712e-02 -2.2342309040547161e-02
...

62
unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 11:57:18 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:27 202
epsilon: 5e-14
prerequisites: ! |
atom sphere
@ -55,36 +55,36 @@ init_forces: ! |2
25 3.9091258782696285e+00 -3.5326654057532719e-01 4.7334165925855037e-01
26 -6.0742511180270498e+01 2.1819250139897854e+01 -8.7460910512647203e+00
27 5.1550993740012451e+01 2.7042786325070402e+01 1.3526090147715118e+01
run_vdwl: 1575.69696944305
run_vdwl: 1323.07868576666
run_coul: 0
run_stress: ! |2-
2.4310358996496175e+03 1.0611033965692919e+04 4.2344282495048510e+03 -5.6382618739022053e+02 -1.6935187027968664e+03 4.4593574140700639e+02
2.1967177306554954e+03 8.5663931752326953e+03 3.8861287529537371e+03 -4.2921958355450886e+02 -1.4997587809515621e+03 2.8001183019458591e+02
run_forces: ! |2
1 -2.7762358875203591e+02 -3.3522704178453480e+01 4.7557590618231694e+02
2 2.4317913022941889e-01 1.7744056618982068e-01 -2.2528328998975972e-01
3 1.9667784727966133e+01 1.5907025683392845e+01 2.0583766731676139e+01
4 -8.3875488981376929e+00 -6.0231217433137303e+00 2.1554309647434778e+01
5 -8.5152781963590918e-01 -1.1004305935986665e-01 -1.7275573908544040e-01
6 1.8607854912608815e+01 -8.0690580489536075e+00 7.4115121376789652e+00
7 1.0037842000566890e+00 3.0469001099466991e-01 -1.0195470002048487e-01
8 1.4685549650889422e+00 1.7550536263328533e+00 2.7174655913954795e+00
9 2.4043671691288100e+01 -2.2058923465111938e+01 1.8266595927951585e+01
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13 1.4062295602526049e+02 -3.7432297151342027e+01 6.0494178049029969e+01
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26 -5.9394808300145769e+01 2.3498459979633388e+01 -8.7376036002029842e+00
27 4.4638009861673993e+01 2.3642358937219718e+01 1.1728724453449056e+01
1 -2.5249310877828921e+02 -2.4945770046973646e+01 4.3161147880883379e+02
2 2.5794595107526141e-01 1.8755164976885333e-01 -2.3820213021106212e-01
3 2.2112042219233306e+01 1.4224822665127668e+01 2.3696724901469047e+01
4 -9.9726138437261440e+00 -4.6243998770870478e+00 2.6256472781056406e+01
5 -1.0404007171235226e+00 -1.4462051946583487e-01 -2.0675009410223422e-01
6 1.9140463719868137e+01 -9.4186960926009178e+00 8.1044346939074714e+00
7 1.0237114585742528e+00 3.2874546446902542e-01 -5.3071333522891534e-02
8 6.3405180098392711e-01 1.5741657225855421e+00 2.5604883782175962e+00
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10 -3.5731179282367276e-01 -7.0614963500636108e-01 -2.5342046154241299e-01
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13 1.2589671618017137e+02 -2.7337021769775838e+01 5.3740137776718150e+01
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18 3.8962449077066637e+01 2.3823597716991934e+01 -1.7792685575035719e+01
19 8.4399250187231517e-02 -1.0941150172182573e-01 -8.5840974741715453e-02
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26 -5.2213717178367361e+01 2.4028967934574769e+01 -1.0482783999543646e+01
27 3.5070735281538624e+01 1.9266480934801731e+01 9.5128917275750453e+00
...

66
unittest/force-styles/tests/bond-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 1e-13
prerequisites: ! |
atom full
@ -52,37 +52,37 @@ init_forces: ! |2
27 2.2674229580362422e+00 3.6953663496240573e+01 -8.8003614900515856e+00
28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01
29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00
run_energy: 11.0473171333048
run_energy: 26.0946187265871
run_stress: ! |-
-1.4852712504356052e+02 -1.9983434269203804e+02 -1.6958399346360650e+02 2.4915064894614105e+01 2.6429352567045122e+01 1.1402862872836554e+01
-2.9913778299462206e+02 -3.1023436598826180e+02 -2.6088287404513943e+02 -1.8712697455436544e+01 -1.1958498347651703e-01 1.3198910331468596e+01
run_forces: ! |2
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...

68
unittest/force-styles/tests/bond-fene.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 01:02:57 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -53,37 +53,37 @@ init_forces: ! |2
27 -7.4105937747798123e+01 6.5722929360523858e+02 -2.2054278458154329e+02
28 4.6683896868291521e+02 -2.0062608322401542e+02 3.1586777609755433e+02
29 -3.9273303093511709e+02 -4.5660321038122316e+02 -9.5324991516011053e+01
run_energy: 5895.10592527992
run_stress: ! |2-
1.1088505355432175e+04 3.5546088807250653e+03 3.2557814341123790e+03 7.2697015624401502e+03 5.4631672295275903e+03 1.4581760347047191e+03
run_energy: 7049.62378855647
run_stress: ! |-
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run_forces: ! |2
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...

70
unittest/force-styles/tests/bond-fene_expand.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 4 01:30:26 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 350 2.6 0.022 1.3 0.06
4 650 2.4 0.015 1.2 0.15
5 450 2 0.018 1 0.09
equilibrium: 5 1.555 1.117 1.321 1.314 1.06
equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06
extract: ! ""
natoms: 29
init_energy: 5926.02085912429
@ -51,37 +51,37 @@ init_forces: ! |2
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29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01
run_energy: 5970.39207741535
run_stress: ! |2-
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run_energy: 5884.76273364903
run_stress: ! |-
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run_forces: ! |2
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...

66
unittest/force-styles/tests/bond-gromos.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -53,37 +53,37 @@ init_forces: ! |2
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run_energy: 13.1412074484263
run_energy: 32.0991086197953
run_stress: ! |-
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run_forces: ! |2
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...

66
unittest/force-styles/tests/bond-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -53,37 +53,37 @@ init_forces: ! |2
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run_energy: 2.83684860023705
run_energy: 4.7237520119515
run_stress: ! |-
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...

66
unittest/force-styles/tests/bond-harmonic_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -51,37 +51,37 @@ init_forces: ! |2
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run_stress: ! |-
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...

4
unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full

66
unittest/force-styles/tests/bond-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
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@ -52,37 +52,37 @@ init_forces: ! |2
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66
unittest/force-styles/tests/bond-mm3.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:12:59 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -51,37 +51,37 @@ init_forces: ! |2
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...

66
unittest/force-styles/tests/bond-morse.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -52,37 +52,37 @@ init_forces: ! |2
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...

66
unittest/force-styles/tests/bond-nonlinear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -51,37 +51,37 @@ init_forces: ! |2
27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
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run_energy: 1.60221401500865
run_energy: 1.91075164149706
run_stress: ! |-
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run_forces: ! |2
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...

93
unittest/force-styles/tests/bond-quartic.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 10:06:36 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond quartic
pre_commands: ! |
variable bond_factor index 1.0
variable angle_factor index 1.0
variable dihedral_factor index 1.0
post_commands: ! |
angle_style none
dihedral_style none
improper_style none
input_file: in.fourmol
bond_style: quartic
bond_coeff: ! |
1 250.0 -1.5 2.5 4.5 200.0
2 300.0 -1.1 1.5 3.0 150.0
3 350.0 -1.3 2.0 4.0 180.0
4 650.0 -1.2 1.8 3.5 150.0
5 450.0 -1.0 1.5 2.5 100.0
equilibrium: 5 0.97 0.97 0.97 0.97 0.97
extract: ! ""
natoms: 29
init_energy: 167209.410281733
init_stress: ! |2-
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init_forces: ! |2
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29 3.5171216393304835e+03 4.0891111908661501e+03 8.5368319958131212e+02
run_energy: 149949.975299821
run_stress: ! |2-
1.1559313036629684e+05 1.3470803777015215e+05 1.4770452427692583e+05 -3.0214612515800167e+04 -2.7173569285153673e+02 8.0043369128736695e+03
run_forces: ! |2
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...

66
unittest/force-styles/tests/bond-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:33 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -51,37 +51,37 @@ init_forces: ! |2
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
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run_energy: 2.86713114422879
run_energy: 4.76945838689915
run_stress: ! |-
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-7.6702592470712077e+01 -1.1639544474610237e+02 -9.6841110072560340e+01 -6.8952957303959987e+00 9.8789736990903076e+00 -4.2701363825397813e+01
run_forces: ! |2
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...

66
unittest/force-styles/tests/bond-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -51,37 +51,37 @@ init_forces: ! |2
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run_energy: 2.83684860023792
run_energy: 4.72375201195192
run_stress: ! |-
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run_forces: ! |2
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...

4
unittest/force-styles/tests/bond-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:34 202
epsilon: 1e-14
prerequisites: ! |
atom full

6
unittest/force-styles/tests/fix-timestep-addforce-const.yaml → unittest/force-styles/tests/fix-timestep-addforce_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:56:35 202
epsilon: 2e-13
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:39 202
epsilon: 5e-12
prerequisites: ! |
atom full
fix addforce

6
unittest/force-styles/tests/fix-timestep-addforce-variable.yaml → unittest/force-styles/tests/fix-timestep-addforce_variable.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:56:35 202
epsilon: 2e-13
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:39 202
epsilon: 5e-12
prerequisites: ! |
atom full
fix addforce

6
unittest/force-styles/tests/fix-timestep-aveforce-const.yaml → unittest/force-styles/tests/fix-timestep-aveforce_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:59:48 202
epsilon: 2e-13
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 5e-12
prerequisites: ! |
atom full
fix aveforce

6
unittest/force-styles/tests/fix-timestep-aveforce-variable.yaml → unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:59:48 202
epsilon: 2e-13
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-11
prerequisites: ! |
atom full
fix aveforce

76
unittest/force-styles/tests/fix-timestep-drag.yaml Normal file
View File

@ -0,0 +1,76 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix drag
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute drag 2.4 -1.0 -1.0 10.0 0.6
input_file: in.fourmol
natoms: 29
global_vector: ! |-
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run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-efield_const.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute efield 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: -0.0309186331146529
global_vector: ! |-
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run_pos: ! |2
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run_vel: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-efield_region.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
region half block 0 EDGE EDGE EDGE EDGE EDGE
fix move all nve
fix test solute efield 0.1 0.1 0.1 region half
input_file: in.fourmol
natoms: 29
global_scalar: -2.82714020161747
global_vector: ! |-
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run_pos: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-efield_variable.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
fix init all store/state 0 x y z
variable xforce delete
variable xforce atom f_init[1]
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute efield v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: 0
global_vector: ! |-
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run_pos: ! |2
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...

75
unittest/force-styles/tests/fix-timestep-heat.yaml Normal file
View File

@ -0,0 +1,75 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix heat
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute heat 1 1.0
input_file: in.fourmol
natoms: 29
global_scalar: 1.00047909696244
run_pos: ! |2
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29 6.4110631457159361e-04 3.1273432723974521e-03 3.7253671108839165e-03
...

76
unittest/force-styles/tests/fix-timestep-heat_region.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:40 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix heat
pre_commands: ! ""
post_commands: ! |
region half block 0 EDGE EDGE EDGE EDGE EDGE
fix move all nve
fix test solute heat 1 1.0 region half
input_file: in.fourmol
natoms: 29
global_scalar: 1.00050043255327
run_pos: ! |2
1 -2.7045516854545643e-01 2.4912167937864709e+00 -1.6695868522994808e-01
2 3.1012617560237793e-01 2.9613834371126906e+00 -8.5458315336628909e-01
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7 3.4142784734251791e-01 -2.2734964370299704e-02 -2.5296325573005434e+00
8 1.1744083319824079e+00 -4.8866975195490364e-01 -6.3760413753730216e-01
9 1.3800790647277690e+00 -2.5278646285306139e-01 2.8365071702435513e-01
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13 4.0516460250452999e+00 -8.9189262415286041e-01 -1.6400272144528243e+00
14 2.6067032009635347e+00 -4.1802400079391500e-01 -2.6635239882033113e+00
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16 2.6748251207092570e+00 -2.4125155700112826e+00 -2.3741759570257169e-02
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25 1.3045351331486805e+00 3.2665125705830844e+00 2.5111855257419240e+00
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28 -2.7473562684515063e+00 -4.0200819932382226e+00 1.5830052163435782e+00
29 -1.3126000191364560e+00 -3.5962518039480784e+00 2.2746342468739522e+00
run_vel: ! |2
1 8.1713962875410717e-03 1.6517945647642824e-02 4.7898933561615793e-03
2 5.5095519596435414e-03 5.2773074753686890e-03 -1.3870456038348009e-03
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7 9.0276635550386880e-04 -1.0186959206607624e-02 -5.1841633648081399e-02
8 7.9388736789968942e-03 -3.3742708995381609e-03 3.4736964735818832e-02
9 1.5863501003969612e-03 3.7198864635328466e-03 1.5153559452646726e-02
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26 2.0485904030824865e-03 2.7813358626968899e-03 4.3245727146194084e-03
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28 -6.2544520867522093e-03 1.4127711163589287e-03 -1.8429821878561329e-03
29 6.4110631452801183e-04 3.1273432724636127e-03 3.7253671109057549e-03
...

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