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Merge branch 'master' into fmt_upgrade

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This commit is contained in:
Axel Kohlmeyer
2021-10-09 23:42:17 -04:00
parent b3fed4d1a9 ab51c1bd3d
commit cf4e671474
5306 changed files with 133428 additions and 104984 deletions
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12
unittest/CMakeLists.txt
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@ -7,7 +7,7 @@ add_test(NAME RunLammps
COMMAND $<TARGET_FILE:lmp> -log none -echo none -in in.empty
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(RunLammps PROPERTIES
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1"
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
PASS_REGULAR_EXPRESSION "^LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]\\)")
# check if the compiled executable will print the help message
@ -15,7 +15,7 @@ add_test(NAME HelpMessage
COMMAND $<TARGET_FILE:lmp> -h
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(HelpMessage PROPERTIES
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1"
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
PASS_REGULAR_EXPRESSION ".*Large-scale Atomic/Molecular Massively Parallel Simulator -.*Usage example:.*")
# check if the compiled executable will error out on an invalid command line flag
@ -23,7 +23,7 @@ add_test(NAME InvalidFlag
COMMAND $<TARGET_FILE:lmp> -xxx
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(InvalidFlag PROPERTIES
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1"
ENVIRONMENT "TSAN_OPTIONS=ignore_noninstrumented_modules=1;HWLOC_HIDE_ERRORS=1"
PASS_REGULAR_EXPRESSION "ERROR: Invalid command-line argument.*")
if(BUILD_MPI)
@ -55,9 +55,7 @@ add_subdirectory(force-styles)
find_package(ClangFormat 8.0)
if(ClangFormat_FOUND)
set(UNITTEST_SOURCES)
file(GLOB_RECURSE UNITTEST_SOURCES *.cpp *.h)
add_custom_target(format-tests
COMMAND ${ClangFormat_EXECUTABLE} --verbose -i -style=file ${UNITTEST_SOURCES}
DEPENDS ${UNITTEST_SOURCES})
COMMAND ${ClangFormat_EXECUTABLE} --verbose -i -style=file */*.cpp */*.h
WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
endif()

10
unittest/c-library/CMakeLists.txt
View File

@ -7,12 +7,22 @@ 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_external test_library_external.cpp test_main.cpp)
target_link_libraries(test_library_external PRIVATE lammps GTest::GTest GTest::GMock)
add_test(LibraryExternal test_library_external)
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=${CMAKE_CURRENT_SOURCE_DIR})
add_test(LibraryProperties test_library_properties)
set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
add_executable(test_library_scatter_gather test_library_scatter_gather.cpp test_main.cpp)
target_link_libraries(test_library_scatter_gather PRIVATE lammps GTest::GTest GTest::GMock)
target_compile_definitions(test_library_scatter_gather PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
add_test(LibraryScatterGather test_library_scatter_gather)
set_tests_properties(LibraryScatterGather PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
set(PKG_COUNT 0)
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})

200
unittest/c-library/test_library_external.cpp Normal file
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@ -0,0 +1,200 @@
// unit tests for interfacing with fix external via the library interface
#include "library.h"
#include <cinttypes>
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
using ::testing::HasSubstr;
using ::testing::StartsWith;
extern "C" {
#ifdef LAMMPS_SMALLSMALL
typedef int32_t step_t;
typedef int32_t tag_t;
#elif LAMMPS_SMALLBIG
typedef int64_t step_t;
typedef int32_t tag_t;
#else
typedef int64_t step_t;
typedef int64_t tag_t;
#endif
static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double **, double **f)
{
for (int i = 0; i < nlocal; ++i)
f[i][0] = f[i][1] = f[i][2] = (double)timestep;
double v[6] = {1.0, 1.0, 1.0, 0.0, 0.0, 0.0};
lammps_fix_external_set_virial_global(handle, "ext", v);
if (timestep < 10) {
lammps_fix_external_set_energy_global(handle, "ext", 0.5);
lammps_fix_external_set_vector(handle, "ext", 1, timestep);
lammps_fix_external_set_vector(handle, "ext", 3, 1.0);
lammps_fix_external_set_vector(handle, "ext", 4, -0.25);
} else {
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
lammps_fix_external_set_vector(handle, "ext", 2, timestep);
lammps_fix_external_set_vector(handle, "ext", 5, -1.0);
lammps_fix_external_set_vector(handle, "ext", 6, 0.25);
}
double *eatom = new double[nlocal];
double **vatom = new double *[nlocal];
vatom[0] = new double[nlocal * 6];
eatom[0] = 0.0;
vatom[0][0] = vatom[0][1] = vatom[0][2] = vatom[0][3] = vatom[0][4] = vatom[0][5] = 0.0;
for (int i = 1; i < nlocal; ++i) {
eatom[i] = 0.1 * i;
vatom[i] = vatom[0] + 6 * i;
vatom[i][0] = vatom[i][1] = vatom[i][2] = 0.1;
vatom[i][3] = vatom[i][4] = vatom[i][5] = -0.2;
}
lammps_fix_external_set_energy_peratom(handle, "ext", eatom);
lammps_fix_external_set_virial_peratom(handle, "ext", vatom);
delete[] eatom;
delete[] vatom[0];
delete[] vatom;
}
}
TEST(lammps_external, callback)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_commands_string(handle, "lattice sc 1.0\n"
"region box block -1 1 -1 1 -1 1\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"fix 1 all nve\n"
"fix ext all external pf/callback 5 1\n"
"compute eatm all pe/atom fix\n"
"compute vatm all stress/atom NULL fix\n"
"compute sum all reduce sum c_eatm c_vatm[*]\n"
"thermo_style custom step temp pe ke etotal press c_sum[*]\n"
"thermo 5\n"
"fix_modify ext energy yes virial yes\n");
lammps_fix_external_set_vector_length(handle, "ext", 6);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_set_fix_external_callback(handle, "ext", &callback, handle);
lammps_command(handle, "run 10 post no");
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
double press = lammps_get_thermo(handle, "press");
double val = 0.0;
double *valp;
for (int i = 0; i < 6; ++i) {
valp = (double *)lammps_extract_fix(handle, "ext", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 0);
val += *valp;
lammps_free(valp);
}
double *reduce =
(double *)lammps_extract_compute(handle, "sum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
EXPECT_DOUBLE_EQ(val, 15);
EXPECT_DOUBLE_EQ(reduce[0], 2.8);
EXPECT_DOUBLE_EQ(reduce[1], -0.7);
EXPECT_DOUBLE_EQ(reduce[2], -0.7);
EXPECT_DOUBLE_EQ(reduce[3], -0.7);
EXPECT_DOUBLE_EQ(reduce[4], 1.4);
EXPECT_DOUBLE_EQ(reduce[5], 1.4);
EXPECT_DOUBLE_EQ(reduce[6], 1.4);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
TEST(lammps_external, array)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, NULL);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_commands_string(handle, "lattice sc 1.0\n"
"region box block -1 1 -1 1 -1 1\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"fix 1 all nve\n"
"fix ext all external pf/array 1\n"
"thermo 5\n");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
double **force = lammps_fix_external_get_force(handle, "ext");
int nlocal = lammps_extract_setting(handle, "nlocal");
for (int i = 0; i < nlocal; ++i)
force[i][0] = force[i][1] = force[i][2] = 0.0;
lammps_fix_external_set_energy_global(handle, "ext", 0.5);
double v[6] = {0.5, 0.5, 0.5, 0.0, 0.0, 0.0};
lammps_fix_external_set_virial_global(handle, "ext", v);
lammps_command(handle, "run 5 post no");
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
double press = lammps_get_thermo(handle, "press");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 4.0 / 525.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 16.0);
EXPECT_DOUBLE_EQ(press, 0.069166666666666668);
::testing::internal::CaptureStdout();
nlocal = lammps_extract_setting(handle, "nlocal");
force = lammps_fix_external_get_force(handle, "ext");
for (int i = 0; i < nlocal; ++i)
force[i][0] = force[i][1] = force[i][2] = 6.0;
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
v[0] = v[1] = v[2] = 1.0;
v[3] = v[4] = v[5] = 0.0;
lammps_fix_external_set_virial_global(handle, "ext", v);
lammps_command(handle, "run 5 post no");
temp = lammps_get_thermo(handle, "temp");
pe = lammps_get_thermo(handle, "pe");
press = lammps_get_thermo(handle, "press");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}

2
unittest/c-library/test_library_open.cpp
View File

@ -137,7 +137,7 @@ TEST(lammps_open_no_mpi, no_screen)
TEST(lammps_open_no_mpi, with_omp)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no",
"-sf", "omp", "-log", "none", "-nocite"};
char **argv = (char **)args;

2
unittest/c-library/test_library_properties.cpp
View File

@ -65,7 +65,7 @@ TEST_F(LibraryProperties, memory_usage)
#if defined(__linux__) || defined(_WIN32)
EXPECT_GE(meminfo[1], 0.0);
#endif
#if !defined(__INTEL_LLVM_COMPILER)
#if (defined(__linux__) || defined(__APPLE__) || defined(_WIN32)) && !defined(__INTEL_LLVM_COMPILER)
EXPECT_GT(meminfo[2], 0.0);
#endif
};

133
unittest/c-library/test_library_scatter_gather.cpp Normal file
View File

@ -0,0 +1,133 @@
// unit tests for testing scatter/gather operations 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 ::LAMMPS_NS::bigint;
using ::LAMMPS_NS::tagint;
using ::testing::HasSubstr;
using ::testing::StartsWith;
class GatherProperties : public ::testing::Test {
protected:
void *lmp;
std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
GatherProperties(){};
~GatherProperties() 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(GatherProperties, gather_bonds_newton_on)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "newton on on");
lammps_file(lmp, input.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ(nbonds, 24);
tagint *bonds = new tagint[3 * nbonds];
lammps_gather_bonds(lmp, bonds);
#define CHECK_BOND(idx, type, atom1, atom2) \
if (((bonds[3 * idx + 1] == atom1) && (bonds[3 * idx + 2] == atom2)) || \
((bonds[3 * idx + 1] == atom2) && (bonds[3 * idx + 2] == atom1))) { \
EXPECT_EQ(bonds[3 * idx], type); \
++count; \
}
// check validity of a few bonds by comparing the bond type and counting the matches.
int count = 0;
for (bigint i = 0; i < nbonds; ++i) {
CHECK_BOND(i, 5, 1, 2);
CHECK_BOND(i, 3, 1, 3);
CHECK_BOND(i, 2, 3, 4);
CHECK_BOND(i, 2, 3, 5);
CHECK_BOND(i, 1, 3, 6);
CHECK_BOND(i, 3, 6, 8);
CHECK_BOND(i, 4, 6, 7);
CHECK_BOND(i, 5, 8, 9);
CHECK_BOND(i, 5, 27, 28);
CHECK_BOND(i, 5, 27, 29);
}
EXPECT_EQ(count, 10);
delete[] bonds;
};
TEST_F(GatherProperties, gather_bonds_newton_off)
{
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = INPUT_DIR + PATH_SEP + "in.fourmol";
if (!verbose) ::testing::internal::CaptureStdout();
lammps_command(lmp, "newton off off");
lammps_file(lmp, input.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
bigint nbonds = *(bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ(nbonds, 24);
tagint *bonds = new tagint[3 * nbonds];
lammps_gather_bonds(lmp, bonds);
#define CHECK_BOND(idx, type, atom1, atom2) \
if (((bonds[3 * idx + 1] == atom1) && (bonds[3 * idx + 2] == atom2)) || \
((bonds[3 * idx + 1] == atom2) && (bonds[3 * idx + 2] == atom1))) { \
EXPECT_EQ(bonds[3 * idx], type); \
++count; \
}
// check validity of a few bonds by comparing the bond type and counting the matches.
int count = 0;
for (bigint i = 0; i < nbonds; ++i) {
CHECK_BOND(i, 5, 1, 2);
CHECK_BOND(i, 3, 1, 3);
CHECK_BOND(i, 2, 3, 4);
CHECK_BOND(i, 2, 3, 5);
CHECK_BOND(i, 1, 3, 6);
CHECK_BOND(i, 3, 6, 8);
CHECK_BOND(i, 4, 6, 7);
CHECK_BOND(i, 5, 8, 9);
CHECK_BOND(i, 5, 27, 28);
CHECK_BOND(i, 5, 27, 29);
}
EXPECT_EQ(count, 10);
delete[] bonds;
};

6
unittest/commands/test_groups.cpp
View File

@ -20,9 +20,9 @@
#include "input.h"
#include "region.h"
#include "../testing/core.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <vector>
@ -74,7 +74,7 @@ protected:
END_HIDE_OUTPUT();
atomic_system();
BEGIN_HIDE_OUTPUT();
command("variable molid atom floor(id/4)+1");
command("variable charge atom 2.0*sin(PI/32*id)");
@ -245,7 +245,7 @@ TEST_F(GroupTest, Molecular)
ASSERT_EQ(group->count(group->find("three")), 15);
ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40);
ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 10);
ASSERT_DOUBLE_EQ(group->charge(group->find("top")), 0);
ASSERT_NEAR(group->charge(group->find("top")), 0, 1.0e-14);
ASSERT_DOUBLE_EQ(group->charge(group->find("right"), domain->find_region("top")), 0);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx"););

3
unittest/commands/test_kim_commands.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "fmt/format.h"
#include "info.h"
#include "input.h"
@ -22,7 +23,6 @@
#include "variable.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdlib>
#include <mpi.h>
@ -36,7 +36,6 @@ namespace LAMMPS_NS {
using ::testing::MatchesRegex;
using ::testing::StrEq;
class KimCommandsTest : public LAMMPSTest {
protected:
Variable *variable;

3
unittest/commands/test_lattice_region.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "atom.h"
#include "domain.h"
#include "fmt/format.h"
@ -22,7 +23,6 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <cstring>
@ -40,7 +40,6 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class LatticeRegionTest : public LAMMPSTest {
protected:
void SetUp() override

196
unittest/commands/test_mpi_load_balancing.cpp
View File

@ -1,14 +1,14 @@
// unit tests for checking LAMMPS MPI load balancing
#define LAMMPS_LIB_MPI 1
#include "lammps.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "neighbor.h"
#include "input.h"
#include "timer.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "neighbor.h"
#include "timer.h"
#include <string>
#include "gmock/gmock.h"
@ -21,8 +21,7 @@ using ::testing::HasSubstr;
using ::testing::StartsWith;
using ::testing::StrEq;
namespace LAMMPS_NS
{
namespace LAMMPS_NS {
class MPILoadBalanceTest : public ::testing::Test {
public:
@ -54,7 +53,6 @@ protected:
command("create_box 1 box");
command("mass 1 1.0");
command("pair_style lj/cut 2.5");
command("pair_coeff 1 1 1.0 1.0 2.5");
@ -85,55 +83,55 @@ TEST_F(MPILoadBalanceTest, grid_yz)
ASSERT_EQ(lmp->comm->nprocs, 4);
// initial state
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
command("balance 1 x uniform y 0.125 z uniform");
// state after balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
command("balance 1 x uniform y 0.125 z 0.125");
// state after second balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
}
}
@ -150,37 +148,37 @@ TEST_F(MPILoadBalanceTest, rcb)
command("create_atoms 1 single 5 5 5");
// initial state
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
command("balance 1 rcb");
// state after balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
}
// box dimensions should have minimal size
@ -209,19 +207,19 @@ TEST_F(MPILoadBalanceTest, rcb_min_size)
command("create_atoms 1 single 0.25 0.25 0.25");
// initial state
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
// this should fail and not change the boxes
@ -229,19 +227,19 @@ TEST_F(MPILoadBalanceTest, rcb_min_size)
command("balance 1 rcb");
// state after balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
// box dimensions should have minimal size
@ -254,4 +252,4 @@ TEST_F(MPILoadBalanceTest, rcb_min_size)
ASSERT_GT(dz, lmp->neighbor->skin);
}
}
} // namespace LAMMPS_NS

7
unittest/commands/test_reset_ids.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "atom.h"
#include "fmt/format.h"
#include "info.h"
@ -21,7 +22,6 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <mpi.h>
@ -36,7 +36,6 @@ using ::testing::MatchesRegex;
#define GETIDX(i) lmp->atom->map(i)
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
@ -638,10 +637,10 @@ TEST_F(ResetIDsTest, DeathTests)
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
command("reset_mol_ids all compress"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all single xxx"););
}

33
unittest/commands/test_simple_commands.cpp
View File

@ -23,10 +23,10 @@
#include "utils.h"
#include "variable.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include "../testing/utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdio>
#include <cstring>
@ -37,7 +37,6 @@
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
@ -161,7 +160,8 @@ TEST_F(SimpleCommandsTest, Partition)
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal partition command .*", command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Numeric index 2 is out of bounds.*",
command("partition yes 2 echo none"););
@ -205,7 +205,8 @@ TEST_F(SimpleCommandsTest, Processors)
ASSERT_EQ(lmp->comm->user_procgrid[2], 0);
TEST_FAILURE(".*ERROR: Illegal processors command .*", command("processors -1 0 0"););
TEST_FAILURE(".*ERROR: Specified processors != physical processors.*", command("processors 100 100 100"););
TEST_FAILURE(".*ERROR: Specified processors != physical processors.*",
command("processors 100 100 100"););
}
TEST_F(SimpleCommandsTest, Quit)
@ -248,6 +249,8 @@ TEST_F(SimpleCommandsTest, Suffix)
ASSERT_EQ(lmp->suffix2, nullptr);
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix on"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix yes"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix true"););
BEGIN_HIDE_OUTPUT();
command("suffix one");
@ -271,6 +274,26 @@ TEST_F(SimpleCommandsTest, Suffix)
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
BEGIN_HIDE_OUTPUT();
command("suffix no");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix true");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
BEGIN_HIDE_OUTPUT();
command("suffix false");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix on");
END_HIDE_OUTPUT();

15
unittest/commands/test_variables.cpp
View File

@ -22,9 +22,9 @@
#include "region.h"
#include "variable.h"
#include "../testing/core.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <vector>
@ -40,7 +40,6 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class VariableTest : public LAMMPSTest {
protected:
Group *group;
@ -50,7 +49,7 @@ protected:
void SetUp() override
{
testbinary = "VariableTest";
args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
LAMMPSTest::SetUp();
group = lmp->group;
domain = lmp->domain;
@ -162,8 +161,8 @@ TEST_F(VariableTest, CreateDelete)
variable->internal_set(variable->find("ten"), 2.5);
ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5"));
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
FILE *fp = fopen("MYFILE","w");
fputs(" ",fp);
FILE *fp = fopen("MYFILE", "w");
fputs(" ", fp);
fclose(fp);
ASSERT_THAT(variable->retrieve("file"), StrEq("1"));
unlink("MYFILE");
@ -218,7 +217,9 @@ TEST_F(VariableTest, CreateDelete)
TEST_F(VariableTest, AtomicSystem)
{
HIDE_OUTPUT([&] { command("atom_modify map array"); });
HIDE_OUTPUT([&] {
command("atom_modify map array");
});
atomic_system();
file_vars();
@ -443,7 +444,7 @@ TEST_F(VariableTest, IfCommand)
BEGIN_CAPTURE_OUTPUT();
command("if x!=x|^a!=b then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",

24
unittest/cplusplus/test_lammps_class.cpp
View File

@ -133,21 +133,21 @@ TEST_F(LAMMPS_plain, TestStyles)
found = lmp->match_style("atom", "spin");
EXPECT_STREQ(found, "SPIN");
found = lmp->match_style("atom", "wavepacket");
EXPECT_STREQ(found, "USER-AWPMD");
EXPECT_STREQ(found, "AWPMD");
found = lmp->match_style("atom", "dpd");
EXPECT_STREQ(found, "USER-DPD");
EXPECT_STREQ(found, "DPD-REACT");
found = lmp->match_style("atom", "edpd");
EXPECT_STREQ(found, "USER-MESODPD");
EXPECT_STREQ(found, "DPD-MESO");
found = lmp->match_style("atom", "mdpd");
EXPECT_STREQ(found, "USER-MESODPD");
EXPECT_STREQ(found, "DPD-MESO");
found = lmp->match_style("atom", "tdpd");
EXPECT_STREQ(found, "USER-MESODPD");
EXPECT_STREQ(found, "DPD-MESO");
found = lmp->match_style("atom", "spin");
EXPECT_STREQ(found, "SPIN");
found = lmp->match_style("atom", "smd");
EXPECT_STREQ(found, "USER-SMD");
EXPECT_STREQ(found, "MACHDYN");
found = lmp->match_style("atom", "sph");
EXPECT_STREQ(found, "USER-SPH");
EXPECT_STREQ(found, "SPH");
found = lmp->match_style("atom", "i_don't_exist");
EXPECT_STREQ(found, NULL);
}
@ -176,9 +176,9 @@ protected:
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
// only run this test fixture with omp suffix if USER-OMP package is installed
// only run this test fixture with omp suffix if OPENMP package is installed
if (LAMMPS::is_installed_pkg("USER-OMP"))
if (LAMMPS::is_installed_pkg("OPENMP"))
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
else
GTEST_SKIP();
@ -324,7 +324,7 @@ TEST_F(LAMMPS_kokkos, InitMembers)
TEST(LAMMPS_init, OpenMP)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (Info::get_openmp_info() == "OpenMP not enabled") GTEST_SKIP();
FILE *fp = fopen("in.lammps_empty", "w");
@ -340,7 +340,7 @@ TEST(LAMMPS_init, OpenMP)
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, MatchesRegex(".*using 2 OpenMP thread.*per MPI task.*"));
if (LAMMPS_NS::Info::has_accelerator_feature("USER-OMP", "api", "openmp"))
if (LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp"))
EXPECT_EQ(lmp->comm->nthreads, 2);
else
EXPECT_EQ(lmp->comm->nthreads, 1);
@ -356,7 +356,7 @@ TEST(LAMMPS_init, OpenMP)
TEST(LAMMPS_init, NoOpenMP)
{
if (!LAMMPS_NS::Info::has_accelerator_feature("USER-OMP", "api", "openmp"))
if (!LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp"))
GTEST_SKIP() << "No threading enabled";
FILE *fp = fopen("in.lammps_class_noomp", "w");

5
unittest/force-styles/CMakeLists.txt
View File

@ -53,7 +53,7 @@ if(FFT_SINGLE)
target_compile_definitions(test_pair_style PRIVATE -DFFT_SINGLE)
endif()
# tests for a molecular systems and related pair styles
# tests for molecular systems and related pair styles
file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)
# cannot test MSM with single precision data
if(FFT_SINGLE)
@ -117,6 +117,9 @@ endforeach()
# tester for timestepping fixes
add_executable(test_fix_timestep test_fix_timestep.cpp)
if(NOT BUILD_SHARED_LIBS)
target_compile_definitions(test_fix_timestep PRIVATE USING_STATIC_LIBS=1)
endif()
target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)
# tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)

5
unittest/force-styles/check_tests.py
View File

@ -88,6 +88,11 @@ for header in headers:
style = m[1]
if upper.match(style):
continue
if style in ['reax/c', 'reax/c/omp', 'reax/c/kk',
'reax/c/kk/device', 'reax/c/kk/host',
'reax/c/species', 'reax/c/bonds',
'reax/c/species/kk', 'reax/c/bonds/kk', 'meam/c']:
continue
# detect, process, and flag suffix styles:
info = { 'kokkos': 0, 'gpu': 0, 'intel': 0, \

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

@ -533,7 +533,7 @@ TEST(AngleStyle, plain)
TEST(AngleStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -564,7 +564,7 @@ TEST(AngleStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -628,7 +628,7 @@ TEST(AngleStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// TODO: this is currently broken for OPENMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
@ -695,7 +695,7 @@ TEST(AngleStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// TODO: this is currently broken for OPENMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);

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

@ -533,7 +533,7 @@ TEST(BondStyle, plain)
TEST(BondStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -564,7 +564,7 @@ TEST(BondStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -627,7 +627,7 @@ TEST(BondStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with bond style hybrid
// TODO: this is currently broken for OPENMP with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.bond_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
@ -694,7 +694,7 @@ TEST(BondStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with bond style hybrid
// TODO: this is currently broken for OPENMP with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.bond_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);

2
unittest/force-styles/test_config_reader.cpp
View File

@ -13,9 +13,9 @@
#include "test_config_reader.h"
#include "test_config.h"
#include "utils.h"
#include "yaml.h"
#include "yaml_reader.h"
#include "utils.h"
#include <cstdlib>
#include <cstring>

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

@ -536,7 +536,7 @@ TEST(DihedralStyle, plain)
TEST(DihedralStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -567,7 +567,7 @@ TEST(DihedralStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -631,7 +631,7 @@ TEST(DihedralStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with dihedral style hybrid
// TODO: this is currently broken for OPENMP with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.dihedral_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
@ -698,7 +698,7 @@ TEST(DihedralStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with dihedral style hybrid
// TODO: this is currently broken for OPENMP with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.dihedral_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);

470
unittest/force-styles/test_fix_timestep.cpp
View File

@ -255,6 +255,9 @@ TEST(FixTimestep, plain)
{
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
#if defined(USING_STATIC_LIBS)
if (test_config.skip_tests.count("static")) GTEST_SKIP();
#endif
const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
@ -421,67 +424,69 @@ TEST(FixTimestep, plain)
std::cerr << "global_data, restart, verlet: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
}
// rigid fixes need work to test properly with r-RESPA.
@ -625,67 +630,69 @@ TEST(FixTimestep, plain)
std::cerr << "global_data, restart, respa: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
}
}
@ -696,9 +703,12 @@ TEST(FixTimestep, plain)
TEST(FixTimestep, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
#if defined(USING_STATIC_LIBS)
if (test_config.skip_tests.count("static")) GTEST_SKIP();
#endif
const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
@ -866,72 +876,75 @@ TEST(FixTimestep, omp)
std::cerr << "global_data, restart, verlet: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
}
if (print_stats && stats.has_data())
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,
// also, torque is not supported by respa/omp
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")) {
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -956,6 +969,7 @@ TEST(FixTimestep, omp)
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
printf("x1\n");
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
@ -1068,67 +1082,69 @@ TEST(FixTimestep, omp)
std::cerr << "global_data, restart, respa: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
x = lmp->atom->x;
tag = lmp->atom->tag;
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
ASSERT_EQ(nlocal + 1, x_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
}
}

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

@ -527,7 +527,7 @@ TEST(ImproperStyle, plain)
TEST(ImproperStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -558,7 +558,7 @@ TEST(ImproperStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
@ -622,7 +622,7 @@ TEST(ImproperStyle, omp)
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with improper style hybrid
// TODO: this is currently broken for OPENMP with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.improper_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
@ -689,7 +689,7 @@ TEST(ImproperStyle, omp)
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with improper style hybrid
// TODO: this is currently broken for OPENMP with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.improper_style.substr(0, 6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);

12
unittest/force-styles/test_main.cpp
View File

@ -41,15 +41,13 @@ bool read_yaml_file(const char *infile, TestConfig &config)
}
// write out common header items for yaml files
void write_yaml_header(YamlWriter *writer,
TestConfig *cfg,
const char *version)
void write_yaml_header(YamlWriter *writer, TestConfig *cfg, const char *version)
{
// lammps_version
writer->emit("lammps_version", version);
// date_generated
std::time_t now = time(NULL);
std::time_t now = time(NULL);
std::string block = trim(ctime(&now));
writer->emit("date_generated", block);
@ -59,8 +57,10 @@ void write_yaml_header(YamlWriter *writer,
// skip tests
block.clear();
for (auto &skip : cfg->skip_tests) {
if (block.empty()) block = skip;
else block += " " + skip;
if (block.empty())
block = skip;
else
block += " " + skip;
}
writer->emit("skip_tests", block);

4
unittest/force-styles/test_main.h
View File

@ -23,8 +23,7 @@ extern bool verbose;
extern std::string INPUT_FOLDER;
// convenience method to write out common entries
void write_yaml_header(class YamlWriter *writer, TestConfig *cfg,
const char *version);
void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *version);
#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps) \
do { \
@ -42,4 +41,3 @@ static const char PATH_SEP = '/';
#endif
#endif

172
unittest/force-styles/test_pair_style.cpp
View File

@ -158,7 +158,7 @@ void run_lammps(LAMMPS *lmp)
command("run 4 post no");
}
void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool nofdotr = false, bool newton = true)
{
// utility lambda to improve readability
auto command = [&](const std::string &line) {
@ -166,6 +166,10 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
};
command("clear");
if (newton)
command("newton on");
else
command("newton off");
command("read_restart " + cfg.basename + ".restart");
if (!lmp->force->pair) {
@ -180,6 +184,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
for (auto &post_command : cfg.post_commands) {
command(post_command);
}
if (nofdotr) command("pair_modify nofdotr");
command("run 0 post no");
}
@ -273,6 +278,9 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_stress
auto stress = lmp->force->pair->virial;
// avoid false positives on tiny stresses. force to zero instead.
for (int i = 0; i < 6; ++i)
if (fabs(stress[i]) < 1.0e-13) stress[i] = 0.0;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
@ -297,7 +305,10 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->pair->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
// avoid false positives on tiny stresses. force to zero instead.
for (int i = 0; i < 6; ++i)
if (fabs(stress[i]) < 1.0e-13) stress[i] = 0.0;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
@ -518,6 +529,40 @@ TEST(PairStyle, plain)
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
// pair style rann does not support pair_modify nofdotr
if (test_config.pair_style != "rann") {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
if (print_stats) std::cerr << "nofdotr_stress stats:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
data_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -598,7 +643,7 @@ TEST(PairStyle, plain)
TEST(PairStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -632,7 +677,7 @@ TEST(PairStyle, omp)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
// relax error a bit for OPENMP package
double epsilon = 5.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
@ -704,14 +749,14 @@ TEST(PairStyle, omp)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
@ -770,6 +815,38 @@ TEST(PairStyle, omp)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
if (print_stats) std::cerr << "nofdotr_stress stats:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, 5 * epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -781,8 +858,10 @@ TEST(PairStyle, gpu)
if (!Info::has_gpu_device()) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args_neigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu"};
const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu", "-pk", "gpu", "0", "neigh", "no"};
const char *args_neigh[] = {"PairStyle", "-log", "none", "-echo",
"screen", "-nocite", "-sf", "gpu"};
const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
"gpu", "-pk", "gpu", "0", "neigh", "no"};
char **argv = (char **)args_neigh;
int argc = sizeof(args_neigh) / sizeof(char *);
@ -790,7 +869,7 @@ TEST(PairStyle, gpu)
// cannot use GPU neighbor list with hybrid pair style (yet)
if (test_config.pair_style.substr(0, 6) == "hybrid") {
argv = (char **)args_noneigh;
argc = sizeof(args_noneigh) / sizeof(char *);
argc = sizeof(args_noneigh) / sizeof(char *);
}
::testing::internal::CaptureStdout();
@ -817,14 +896,17 @@ TEST(PairStyle, gpu)
// relax error for GPU package depending on precision setting
double epsilon = test_config.epsilon;
if (Info::has_accelerator_feature("GPU","precision","double"))
if (Info::has_accelerator_feature("GPU", "precision", "double"))
epsilon *= 7.5;
else if (Info::has_accelerator_feature("GPU","precision","mixed"))
else if (Info::has_accelerator_feature("GPU", "precision", "mixed"))
epsilon *= 5.0e8;
else epsilon *= 1.0e10;
// relax test precision when using pppm and single precision FFTs, but only when also running with double precision
else
epsilon *= 1.0e10;
// relax test precision when using pppm and single precision FFTs, but only when also
// running with double precision
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag && Info::has_accelerator_feature("GPU","precision","double"))
if (lmp->force->kspace && lmp->force->kspace->compute_flag &&
Info::has_accelerator_feature("GPU", "precision", "double"))
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -896,7 +978,7 @@ TEST(PairStyle, gpu)
TEST(PairStyle, intel)
{
if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
if (!LAMMPS::is_installed_pkg("INTEL")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
@ -910,7 +992,7 @@ TEST(PairStyle, intel)
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -924,7 +1006,7 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
// relax error a bit for USER-INTEL package
// relax error a bit for INTEL package
double epsilon = 7.5 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
@ -1010,7 +1092,7 @@ TEST(PairStyle, intel)
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
// rebo family of pair styles will have a large error in per-atom energy for USER-INTEL
// rebo family of pair styles will have a large error in per-atom energy for INTEL
if (test_config.pair_style.find("rebo") != std::string::npos) epsilon *= 100000.0;
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
@ -1124,6 +1206,37 @@ TEST(PairStyle, opt)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
if (print_stats) std::cerr << "nofdotr_stress stats:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, 5 * epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -1189,21 +1302,6 @@ TEST(PairStyle, single)
GTEST_SKIP();
}
// The single function in EAM is different from what we assume
// here, therefore we have to skip testing those pair styles.
// 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))) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
GTEST_SKIP();
}
// now start over
if (!verbose) ::testing::internal::CaptureStdout();
@ -1404,7 +1502,7 @@ TEST(PairStyle, extract)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto prerequisite : test_config.prerequisites) {
for (const auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();

91
unittest/force-styles/tests/angle-dipole.yaml Normal file
View File

@ -0,0 +1,91 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 11:45:20 2021
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
atom full
atom dipole
atom sphere
angle dipole
pre_commands: ! |
variable newton_bond delete
variable newton_bond index on
post_commands: ! ""
input_file: in.dipole
angle_style: dipole
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 1003.6681304854917
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 1.4331464742441932e+02 -1.3521953367178702e+02 2.4136500745014638e+02
2 2.6782718701354495e+00 -2.6486844416509454e+00 4.2363729730751343e-01
3 -4.4870554148237957e+01 6.5332348612165362e+01 -2.8681421060482592e+02
4 -5.5331596954352193e+01 6.0444025889892004e+01 1.0186587954807706e+02
5 -5.0188134661254459e+01 -1.9054016536475679e+01 -1.5563455266708351e+01
6 -4.7689438529777330e+00 2.5998138492348428e+01 -3.8516204693196570e+01
7 -8.6229671217220201e+00 -1.2421265466897683e+01 2.1527680425485713e+00
8 9.6964353397438117e+01 5.3394052635160953e+01 -1.1082117659998222e+02
9 -6.7054699081680781e+01 3.3182768247976950e+00 1.4344800073205271e+01
10 2.3085630178993561e+01 8.8190114128473112e+01 2.3691936919417330e+02
11 2.6587128526383761e+01 -2.5800454586297853e+01 9.1828686599773413e+00
12 4.5372284279490486e+01 1.6028883883859157e+02 3.4249174509506588e+01
13 -6.7550239156171727e+01 -1.6280001895550967e+02 -1.6750312981073466e+02
14 -8.9418079914661455e+00 -5.8079361135878713e+01 -1.1092227596020046e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 -3.0673372708997686e+01 -4.0942460626931563e+01 -2.0176105039892352e+01
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 -2.2712540293246668e+01 -1.7453415342214672e+01 2.7964598931107446e+01
19 2.2712540293246668e+01 1.7453415342214672e+01 -2.7964598931107446e+01
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 5.6004383892242643e+01 5.7200475495464815e+01 -4.4532403142988926e+01
22 -5.6004383892242643e+01 -5.7200475495464815e+01 4.4532403142988926e+01
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 1.8134763455516421e+01 1.0059678732782618e+02 -2.3078169626191753e+00
25 -1.8134763455516421e+01 -1.0059678732782618e+02 2.3078169626191753e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 4.2638015912387303e+01 -4.1671225283554001e+01 -8.9484981457177739e+01
28 -4.2638015912387303e+01 4.1671225283554001e+01 8.9484981457177739e+01
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 1003.0851914468608
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 1.4328096352084947e+02 -1.3530230953132229e+02 2.4122581488599297e+02
2 2.7298965229607592e+00 -2.6951354825673448e+00 4.3267587749608466e-01
3 -4.4714029933441985e+01 6.5356068089556771e+01 -2.8670909149344470e+02
4 -5.5530217488916051e+01 6.0554792045240731e+01 1.0193955141054229e+02
5 -5.0174946397456822e+01 -1.9068769692804402e+01 -1.5579247164095250e+01
6 -4.7810946332088076e+00 2.6007082305414617e+01 -3.8547146840000252e+01
7 -8.6101376377218966e+00 -1.2414872660200437e+01 2.1589256020055188e+00
8 9.6951385389386587e+01 5.3477335750537158e+01 -1.1090887140797879e+02
9 -6.7036094439222779e+01 3.2807351797930484e+00 1.4349227465829642e+01
10 2.3130117854946015e+01 8.8097016865831421e+01 2.3693632332422158e+02
11 2.6544273888246803e+01 -2.5757999366608257e+01 9.1765536206478515e+00
12 4.5030411690793741e+01 1.5963342491389886e+02 3.4321908824663403e+01
13 -6.7304592378151042e+01 -1.6249899606534225e+02 -1.6761149753433577e+02
14 -8.8591515509844356e+00 -5.7758783233556812e+01 -1.0193826926872265e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 -3.0656784408079538e+01 -4.0909589117870823e+01 -2.0165743878857381e+01
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 -2.2713613130211510e+01 -1.7405520971726386e+01 2.8028270235465772e+01
19 2.2713613130211510e+01 1.7405520971726386e+01 -2.8028270235465772e+01
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 5.5760605962699742e+01 5.7044064249837312e+01 -4.4620013484652453e+01
22 -5.5760605962699742e+01 -5.7044064249837312e+01 4.4620013484652453e+01
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 1.7971471194738822e+01 1.0069051985832809e+02 -2.4345857673776785e+00
25 -1.7971471194738822e+01 -1.0069051985832809e+02 2.4345857673776785e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 4.2637918866417778e+01 -4.1624108314352007e+01 -8.9691297655911058e+01
28 -4.2637918866417778e+01 4.1624108314352007e+01 8.9691297655911058e+01
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

8
unittest/force-styles/tests/angle-fourier_simple.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 2 Jul 2021
date_generated: Sun Jul 4 18:23:42 2021
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -17,7 +17,7 @@ angle_coeff: ! |
equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953
extract: ! ""
natoms: 29
init_energy: 2474.07480135906
init_energy: 2474.0748013590646
init_stress: ! |-
-7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01
init_forces: ! |2
@ -50,7 +50,7 @@ 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: 2473.12574569709
run_energy: 2473.1257456970907
run_stress: ! |-
-4.9754396810415287e+00 2.2858091244313221e+02 -2.2360547276209070e+02 -3.3609442061303969e+02 -2.8303432598637687e+02 3.9880332185018744e+01
run_forces: ! |2

175
unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml Normal file
View File

@ -0,0 +1,175 @@
---
lammps_version: 8 Apr 2021
date_generated: Tue Apr 20 14:47:51 2021
epsilon: 7.5e-13
skip_tests: intel single gpu
prerequisites: ! |
pair buck/coul/cut
fix qeq/point
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units metal
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 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/point 1 6.0 1.0e-20 20 ${input_dir}/param.qeq2 warn no
input_file: in.empty
pair_style: buck/coul/cut 6.0
pair_coeff: ! |
1 1 0.0 0.1 00
1 2 18003.0 0.2052124 133.5381
2 2 1388.77 0.3623188 175.0
extract: ! ""
natoms: 64
init_vdwl: 106.41860675757
init_coul: -129.9140700924124
init_stress: ! |-
-2.8069812877025680e+02 -4.4806768911794171e+02 -5.0378472147221044e+02 3.9357896002405380e+02 -4.6782123097483543e+02 1.9690042286173212e+02
init_forces: ! |2
1 7.9125122896296922e+00 -2.1014839690852849e+00 1.0994080971957654e+01
2 -8.6188789139298905e+00 -1.8333074427098923e+00 6.9043233196778493e+00
3 7.8498612200411868e+00 -2.1754399089581845e+01 -2.8862198492435933e+00
4 6.0059474900265855e+00 2.0200604615492711e+01 -3.6502720655785064e+00
5 -1.0414088486908696e+01 -1.2032673161543727e+01 -8.1683250459138641e+00
6 2.4526971509997360e+00 1.6151940503875748e+00 3.9699353225387135e+00
7 1.1484521325651471e+01 2.6251346011917382e+00 -5.0509149729671243e-01
8 -8.6634039445313658e+00 -8.3084485039834881e+00 3.9070922142448175e+00
9 7.9495750681929742e+00 -9.0507972374486361e+00 -4.4437699190231843e+00
10 -1.1184211738488107e+01 -2.0985043628368132e+00 8.0230797778549956e+00
11 2.8166289803609963e+01 -2.6396601038400636e+01 -7.0398077372607645e+01
12 1.8384817166363799e+01 4.9304421068745743e+00 -1.8773815008331542e+01
13 -8.5901832560112172e+00 -1.1830174021232128e+01 1.0687567118271307e+01
14 -2.7556923264654802e+00 1.7745847764979608e+00 -9.2066420206368988e+00
15 4.6735302548764643e+00 -3.2709618690940427e+00 -2.0693142194244816e+00
16 -6.0547965516444906e+00 -2.2600378957272116e+00 3.2677368381468008e-01
17 -9.1378380656225406e+00 1.1908878845184031e+01 -1.7535407559841292e+00
18 -1.2710024935571287e+00 -1.8390249623807247e+00 -5.0661022351703764e+00
19 4.7508234682845059e+00 -4.7660218202653398e-01 1.9578845982916517e+00
20 -2.4044494501312546e+00 1.3188349248766018e+01 -4.2723195450669484e+00
21 2.5545939677742822e+00 -7.6599926401155196e+00 -1.9913355105865760e+00
22 -1.2721065348405212e+01 2.2605336717084196e+01 -4.7468563523008402e+00
23 2.4611421112071081e+00 -1.4649327715865049e-01 3.5863258472083799e+00
24 -4.3893602786163104e+00 2.1969519282498890e+01 4.4720052177174487e+00
25 2.0238917888202160e+01 -1.5707849435118018e+01 5.7119813878581205e+00
26 -1.2244546012542273e+01 8.7637388770168165e+00 1.1554289778536326e+01
27 2.6315583772500917e+00 5.2366381109035203e+00 5.6567854473912291e+00
28 1.6069342319200945e+01 2.2379145739762505e+00 1.2146106338402367e+01
29 1.6156898389873891e+01 -1.3554238523505591e+01 -9.1896135574796052e+00
30 -8.4056006337974853e+00 7.0469844075145707e+00 6.3110771274676658e+00
31 -1.3273848195602289e-01 -6.8307139969335129e+00 7.6340671688916251e-01
32 -3.5499992242635152e+01 1.6857356356036899e+01 5.1954595281751772e+01
33 -1.5976858206617210e+01 -2.1986638912202295e+01 1.5916728791281200e+01
34 9.9892552480335084e+00 2.4910832782965171e+00 -3.5317186985424054e+00
35 7.0710369156676450e+01 -3.5579041343629925e+01 -5.3907803084513858e+01
36 -5.7367330604749455e+01 -7.0169041999492791e+01 7.3977418913261829e+01
37 5.5359814356241074e+01 7.2104773934571938e+01 -6.4062698737301162e+01
38 7.3137814516005992e+00 -6.9993845661823428e+00 -4.9786686785484031e+00
39 2.1766057858052013e+00 2.6649010324053237e+00 -5.5648981412947700e+00
40 -8.6278470191715790e+00 -6.1938287573923239e+00 -5.3007116622920181e-01
41 -2.1876614204878253e+00 -4.9711482834141876e+00 2.1023653625053651e+00
42 6.7356638591944380e+00 2.3811284335916083e+00 -2.6936658473425106e+00
43 -4.8166095077507318e+00 9.0096363628437235e+00 -3.5021097239659325e+00
44 4.5856314854049890e-01 -6.4502158514658676e+00 -2.2547412879230078e+00
45 -1.4050653828419732e+00 -2.7741840518241623e-01 5.9455907460299153e+00
46 1.7068092414266975e+00 3.0134108012937979e+00 -7.3633262984858643e+00
47 -8.5993680232001868e+00 3.9482405710461826e-02 -7.4020141073315715e-01
48 -1.4797111864775530e+02 9.0978008317055270e+01 8.8422607641864516e+01
49 1.2110838856400735e+01 1.0210083421020201e+01 -1.7064250014241885e+01
50 1.5673894480674800e+01 4.2472425008217618e+00 2.3874134866435037e-01
51 -1.0755978881146193e+03 9.4584826950708475e+02 -1.2161507490133176e+03
52 1.5238648316158450e+01 -1.4713914840395454e+01 1.0700180235730782e+01
53 1.0832818442423763e+03 -9.4512225095469830e+02 1.2182464933546009e+03
54 -1.2715521453452059e+00 1.0003156043833941e+00 -4.7435368103541586e+00
55 -1.2828505786775382e+01 2.4021051786462557e+01 -1.1214232355595612e+01
56 -7.6186543306062049e+01 2.6038364737554620e+01 4.6298155917897482e+01
57 1.0443716577117205e+02 3.6009056789261075e+02 2.1380802968687473e+02
58 -9.1275826241798370e+00 -1.3245000554098924e+01 -8.7148296348715926e-01
59 1.2840492718836813e+02 -1.0559491971264805e+02 -6.6237876488606588e+01
60 -2.1677737255323635e+00 -1.1892793887650410e+00 -8.1033360541735249e+00
61 -1.2148578617098147e+02 -3.5657463872647236e+02 -2.0401151842776562e+02
62 -2.7445863145191973e+00 1.2181869352734287e+01 6.0139221094528885e+00
63 -7.8700771372090834e+00 -3.1538926482273300e+00 1.0493868436023858e+01
64 2.5378792969187284e+01 3.2092052615283109e+01 -1.6443232536994536e+01
run_vdwl: -1745.867185907274
run_coul: -134.07506093090166
run_stress: ! |-
-4.5872997550021264e+03 -3.9988755027842894e+03 -6.1188498400678936e+03 4.1760773642646591e+03 -5.3312812896810128e+03 4.4665905499115461e+03
run_forces: ! |2
1 7.9285352946497758e+00 -2.1027294435031489e+00 1.1086825816163195e+01
2 -8.5419611035054892e+00 -1.8545741670495524e+00 7.0079173935199286e+00
3 8.4201002043041484e+00 -2.3236585201563706e+01 -3.5619050765611897e+00
4 5.8244272716577141e+00 2.0336700262604413e+01 -3.7991301665341801e+00
5 -1.0597147068623588e+01 -1.2052626644608324e+01 -8.3616620515931093e+00
6 2.3454925059969298e+00 1.9423650844033959e+00 4.1282352821875090e+00
7 1.1498130683730052e+01 2.7037305516932548e+00 -4.3590618591979624e-01
8 -8.7055079862119680e+00 -8.2080543611619063e+00 3.8502610802694401e+00
9 7.8905280043672006e+00 -9.1748249725951716e+00 -4.3595650830599473e+00
10 -1.1214544607539489e+01 -2.0450291190922241e+00 8.0819592940862215e+00
11 3.1110360595812111e+01 -3.0379448305557091e+01 -8.0086245459647699e+01
12 1.8159177163415904e+01 4.8329111811515117e+00 -1.8760362770452407e+01
13 -8.3967367015110703e+00 -1.1826424656028374e+01 1.0490586963619998e+01
14 -2.7403143901237863e+00 1.5146525228727186e+00 -9.5102191320553011e+00
15 4.6084095676492058e+00 -3.2455057110391716e+00 -2.0076394841639451e+00
16 -5.9971213141367166e+00 -2.1400797487747161e+00 3.8635660450105780e-01
17 -9.2777494354866672e+00 1.1929670372837402e+01 -1.5781112010078653e+00
18 -1.2640996234737609e+00 -1.8706861715670353e+00 -5.0907920358459542e+00
19 4.7710267464485367e+00 -4.0988795718884213e-01 1.9972858346581028e+00
20 -2.2378279249288067e+00 1.3107343895216937e+01 -4.2428037955197233e+00
21 2.5289893324335391e+00 -7.6558240340245325e+00 -1.9069419539704020e+00
22 -1.2728255711560161e+01 2.2449803210470662e+01 -4.4375794812338860e+00
23 2.2126988647283259e+00 -1.9107846463909647e-01 3.6978572940177510e+00
24 -4.9407746531577494e+00 2.3427146491434673e+01 5.0673415871481255e+00
25 2.0382651093146954e+01 -1.5777195827352591e+01 5.8844240401473211e+00
26 -1.2179841258863439e+01 8.7610073871936400e+00 1.1530406923973768e+01
27 2.6588676610969855e+00 5.1896378052166741e+00 5.6387483053555902e+00
28 1.5666189299730341e+01 1.6249815489114361e+00 1.1769883127324578e+01
29 1.6154781213323030e+01 -1.3566033536379088e+01 -9.1472138878710076e+00
30 -8.3472695417921603e+00 7.0562388858473168e+00 6.3337664999339882e+00
31 4.5583726078147091e-02 -6.8079173592470026e+00 8.8191267004599450e-01
32 -3.7970235777293169e+01 2.1379327045743118e+01 6.2117682066075531e+01
33 -1.6353741251628691e+01 -2.2709420959741056e+01 1.6304846015441370e+01
34 9.9972886088735162e+00 2.2643391331974536e+00 -3.4550103310401896e+00
35 7.6455556546064358e+01 -3.7809722812169873e+01 -5.8409719550108399e+01
36 -6.9348410375051216e+01 -8.5084762326803883e+01 8.7066878049116482e+01
37 6.7398486015543440e+01 8.6977799607188729e+01 -7.7261561475806531e+01
38 7.3284526937033183e+00 -7.6017536517090827e+00 -4.4692146119773133e+00
39 2.2039881666125036e+00 2.6712481163988575e+00 -5.4998118879989439e+00
40 -8.1920739102716507e+00 -5.6013665505583772e+00 -6.3906324471289055e-01
41 -9.6914424345020511e-01 -3.6895968531383003e+00 1.1100392846951848e+00
42 6.4344379128480211e+00 2.8919317863081786e+00 -2.0533867506787638e+00
43 -4.8969216688076900e+00 8.9173540382237473e+00 -3.4262725785712571e+00
44 3.9812820211199523e-01 -6.4925904498103826e+00 -2.2914632965466297e+00
45 -1.1701379586492111e+00 -6.8534375447769547e-01 5.2141786324779167e+00
46 1.7082488047076678e+00 2.9689192858013040e+00 -7.3986980836820644e+00
47 -8.4162004926885050e+00 -1.1549845996840341e-01 -6.9949420861709011e-01
48 -1.7140102399704551e+02 1.0954749031941631e+02 1.0215589866028962e+02
49 1.2958089986488774e+01 1.0763913519899868e+01 -1.6248816454541608e+01
50 1.4518431826929746e+01 5.0424709064095214e+00 5.3597634284364259e-02
51 -1.4015254817893208e+04 1.2504756770641432e+04 -1.5967183598544239e+04
52 1.5420056645525479e+01 -1.4998517432233239e+01 1.0961481290482833e+01
53 1.4023035080488416e+04 -1.2504964789519170e+04 1.5967622019398565e+04
54 -1.2443556258779074e+00 1.1935781697358863e+00 -4.7574145417182354e+00
55 -1.3066707495598941e+01 2.3943248755492228e+01 -1.1562546476831322e+01
56 -8.3304235816705628e+01 2.6818208086831827e+01 5.1686194842892000e+01
57 1.5120792842525938e+02 5.1705018806557780e+02 3.0849363663112024e+02
58 -9.2125676676377548e+00 -1.1733522325859413e+01 1.8639253510409390e-02
59 1.5201721677305994e+02 -1.2328671257917705e+02 -8.0267873143196880e+01
60 -2.1359354701455682e+00 -1.0122954230610202e+00 -7.9908260633230173e+00
61 -1.6847550389189405e+02 -5.1524925258885060e+02 -2.9923087564684147e+02
62 -2.7864227120115106e+00 1.2259886975143148e+01 5.9379812236948695e+00
63 -7.9097586153187249e+00 -3.2603634511507762e+00 1.0417329010466950e+01
64 2.5990005859488274e+01 3.2517151166598666e+01 -1.6862446054183820e+01
...

175
unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml Normal file
View File

@ -0,0 +1,175 @@
---
lammps_version: 8 Apr 2021
date_generated: Tue Apr 20 14:48:00 2021
epsilon: 7.5e-13
skip_tests: intel single gpu
prerequisites: ! |
pair buck/coul/cut
fix qeq/shielded
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units metal
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 28.0
mass 2 16.0
set type 1 type/fraction 2 0.666667 998877
set type 1 charge 0.8
set type 2 charge 0.4
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/shielded 1 6.0 1.0e-20 20 ${input_dir}/param.qeq2 warn no
input_file: in.empty
pair_style: buck/coul/cut 6.0
pair_coeff: ! |
1 1 0.0 0.1 00
1 2 18003.0 0.2052124 133.5381
2 2 1388.77 0.3623188 175.0
extract: ! ""
natoms: 64
init_vdwl: 106.41860675757
init_coul: -92.45424973362312
init_stress: ! |-
-2.6904173108770976e+02 -4.3428982773044442e+02 -4.9175916018347112e+02 3.9566088371930806e+02 -4.7262515517192719e+02 1.9591432292647838e+02
init_forces: ! |2
1 7.9141417235740947e+00 -1.6575050231777215e+00 1.1247124417953305e+01
2 -8.1950643733925208e+00 -1.6928876509873696e+00 6.6818350912540652e+00
3 7.5215990692204731e+00 -2.1745595057982086e+01 -3.1301184475253381e+00
4 5.3917119324179188e+00 1.9732178742296160e+01 -3.7725042521095493e+00
5 -1.0136647320370246e+01 -1.2048794925281427e+01 -8.4425399256150335e+00
6 2.4664525420347161e+00 1.5156953299620182e+00 3.7546365998324012e+00
7 1.1539561031557810e+01 2.5652090902711979e+00 -4.3086648609162537e-01
8 -8.0662635175834705e+00 -8.3166158318636221e+00 4.2929691537457746e+00
9 7.8771720152697613e+00 -9.0024422542616396e+00 -4.5409532537229280e+00
10 -1.0964825127320315e+01 -1.7834328756310320e+00 7.8305203967741654e+00
11 2.8042061526336870e+01 -2.4878965644063260e+01 -6.9143265780487837e+01
12 1.8495615121211895e+01 4.3133827818564443e+00 -1.7691034897981336e+01
13 -8.4399728839306629e+00 -1.1518157999367906e+01 1.0295637396842004e+01
14 -2.7480646564437472e+00 1.8734968257465416e+00 -9.0973470213750058e+00
15 4.0225295371995529e+00 -4.0872787545152063e+00 -2.9384778611873470e+00
16 -5.9650138797306003e+00 -2.3087379423335772e+00 6.8308131661998561e-02
17 -9.1908442946528215e+00 1.1751276661643065e+01 -1.8408085151683529e+00
18 -1.3137718308179736e+00 -1.9012430640012012e+00 -5.1139666908059747e+00
19 4.4549255890758639e+00 -4.3939817417280941e-01 2.1886643387097751e+00
20 -2.0319203048741077e+00 1.2653408558732941e+01 -4.9917805891989406e+00
21 2.4950515142199343e+00 -7.8536749191430131e+00 -1.8304140855930795e+00
22 -1.2859663801965809e+01 2.2730915732234180e+01 -4.9479217011461092e+00
23 2.5459383618018023e+00 -2.9828026430000509e-01 3.4194490946030140e+00
24 -4.3638180485752436e+00 2.2376710173772068e+01 4.7532741402407801e+00
25 2.0836667788518888e+01 -1.6344888313048909e+01 5.6211876341385709e+00
26 -1.2607606955151248e+01 9.1008974375965153e+00 1.2019343399635865e+01
27 2.1952885206072059e+00 5.0665486907574895e+00 5.5237917166507362e+00
28 1.6488561582105199e+01 2.4906410951101425e+00 1.2426653974121137e+01
29 1.6251639920278514e+01 -1.4165524718233035e+01 -9.5519013725891924e+00
30 -8.5665322777305750e+00 6.5330097528312958e+00 6.7385937277364834e+00
31 -1.6266027468958288e-01 -6.6886609738962113e+00 8.8566519040115255e-01
32 -3.5245474890368847e+01 1.6495014756334484e+01 5.1078937232184522e+01
33 -1.5987226674008781e+01 -2.1890093847568011e+01 1.6032979914514094e+01
34 9.8711439787861472e+00 2.5536945969673872e+00 -3.3348635269507474e+00
35 7.0807263895311777e+01 -3.5539168497154421e+01 -5.3725574081330656e+01
36 -5.6877142152340149e+01 -6.9366823927578849e+01 7.2994971999025935e+01
37 5.4660108324736413e+01 7.1291615544338143e+01 -6.3759392720711894e+01
38 7.0743366174130307e+00 -7.6487647563486689e+00 -4.6878237559766189e+00
39 2.0381847012670646e+00 2.6755672967675741e+00 -5.2811442194348039e+00
40 -9.0185944759842691e+00 -5.7604357452722770e+00 -3.4337610522422546e-01
41 -2.7088447313443842e+00 -5.2782133055992473e+00 1.7885966807060194e+00
42 6.7732857687967325e+00 2.3205919970957725e+00 -2.4010131075334322e+00
43 -4.5927233661860249e+00 9.0529486933975445e+00 -3.6577320776925335e+00
44 2.8749921571080672e-01 -6.1319691267726260e+00 -1.7739459946345322e+00
45 -1.1845421822047435e+00 -1.2989558081946262e-01 5.4900076955978339e+00
46 1.3601159060680870e+00 3.5799207177313330e+00 -7.6189436341957544e+00
47 -8.1337841515165614e+00 -1.2629496960863673e-01 -8.8562060415993760e-01
48 -1.4860155650493951e+02 9.0963206813737870e+01 8.8856904799540899e+01
49 1.2639152627450446e+01 1.0359532596352693e+01 -1.7242867911828036e+01
50 1.5521880865901194e+01 4.2868543946915896e+00 3.1711848237800400e-01
51 -1.0735634351608480e+03 9.4537025515826099e+02 -1.2147493979398862e+03
52 1.5466658019682828e+01 -1.4895417892202326e+01 1.1112480680825493e+01
53 1.0819480450682750e+03 -9.4418452213503031e+02 1.2169212362594612e+03
54 -1.0894773002862821e+00 6.6706752208107978e-01 -4.8790516443905974e+00
55 -1.3844732593145427e+01 2.4648863250620490e+01 -1.1348546815898326e+01
56 -7.5962830973889339e+01 2.6101351295707214e+01 4.6341687389775707e+01
57 1.0485701291302608e+02 3.6058930749586290e+02 2.1396553624858470e+02
58 -8.9779882186764475e+00 -1.3244731779675908e+01 -1.3278080384995206e+00
59 1.2850554211073154e+02 -1.0591990510462425e+02 -6.6793350663870882e+01
60 -2.1508838217754374e+00 -9.5900020614540604e-01 -7.7855526817679328e+00
61 -1.2102976382849171e+02 -3.5660400748210526e+02 -2.0445983478947505e+02
62 -3.2250906445468925e+00 1.1774314121365196e+01 6.3355915377420322e+00
63 -7.6074695879604359e+00 -2.9040201639454253e+00 1.0880944642028627e+01
64 2.5065083017154684e+01 3.1881871782588231e+01 -1.6344906772607633e+01
run_vdwl: -1738.504828461019
run_coul: -94.95581768227976
run_stress: ! |-
-4.5595453405449562e+03 -3.9713162676196043e+03 -6.0848825790480287e+03 4.1634964821175072e+03 -5.3172121985750009e+03 4.4482840126121810e+03
run_forces: ! |2
1 7.9430648174104608e+00 -1.6505623585983651e+00 1.1353040695469964e+01
2 -8.0909470592272665e+00 -1.6949319849892177e+00 6.7767677870716474e+00
3 8.1078778180838125e+00 -2.3235717929919247e+01 -3.8090540398880952e+00
4 5.2184189853247993e+00 1.9883083402118530e+01 -3.9293647164607202e+00
5 -1.0315532797751688e+01 -1.2066521654437734e+01 -8.6235072008116074e+00
6 2.3527033402736865e+00 1.8434233133221647e+00 3.9200698665620468e+00
7 1.1558853330915097e+01 2.6482270737969671e+00 -3.5653539616982843e-01
8 -8.0944578895520376e+00 -8.2317015861577598e+00 4.2492167566992798e+00
9 7.7973204991242282e+00 -9.1232078942352679e+00 -4.4476458756957902e+00
10 -1.0992761089447495e+01 -1.7271203633765912e+00 7.8732627610722128e+00
11 3.0931722247747444e+01 -2.8786477048677739e+01 -7.8665114289916033e+01
12 1.8274394539545813e+01 4.2080021850140445e+00 -1.7702358881800027e+01
13 -8.2599586789888200e+00 -1.1515741006968879e+01 1.0107104927112278e+01
14 -2.7279898223061001e+00 1.6130541061743697e+00 -9.3952153337124464e+00
15 3.9515263062313335e+00 -4.0844589202051376e+00 -2.8866117721996689e+00
16 -5.8981678832905171e+00 -2.1804152314776850e+00 1.4275910534889458e-01
17 -9.3307269581232593e+00 1.1774312330333576e+01 -1.6692683576013803e+00
18 -1.3134558888695769e+00 -1.9382763777674961e+00 -5.1386794705347452e+00
19 4.4778449905197109e+00 -3.7332160506766110e-01 2.2265534122637054e+00
20 -1.9216161276856039e+00 1.2623039169837961e+01 -4.9985363809975647e+00
21 2.4738768947622880e+00 -7.8544243197235870e+00 -1.7482503763962445e+00
22 -1.2883029726566168e+01 2.2588117645764534e+01 -4.6467323617000371e+00
23 2.3091594744980535e+00 -3.5151849114507772e-01 3.5274744438543237e+00
24 -4.9018564244447180e+00 2.3838352476498073e+01 5.3460036982254815e+00
25 2.0948048851721442e+01 -1.6373698326971489e+01 5.7720446049694036e+00
26 -1.2578008211337877e+01 9.1211609042314503e+00 1.2008844944222867e+01
27 2.2045394963986160e+00 5.0247152904089880e+00 5.4827119887611868e+00
28 1.6104286139406646e+01 1.9002405388339891e+00 1.2069099381708440e+01
29 1.6263381250006539e+01 -1.4213704415061143e+01 -9.5280965445643737e+00
30 -8.5106296596336417e+00 6.5389339966331104e+00 6.7625294275517316e+00
31 1.4273319546851848e-02 -6.6747306136807882e+00 1.0093006407241376e+00
32 -3.7680672886741476e+01 2.0930462633195887e+01 6.1078153188510051e+01
33 -1.6365245005849875e+01 -2.2602871724758668e+01 1.6416398262575715e+01
34 9.8850471358845962e+00 2.3562304461945787e+00 -3.2796925462623761e+00
35 7.6552797346940821e+01 -3.7762973127437611e+01 -5.8230414917441593e+01
36 -6.8717983540165619e+01 -8.4097670136565384e+01 8.5940075687947427e+01
37 6.6554563114837478e+01 8.5966291567755746e+01 -7.6794896761790099e+01
38 7.1088003592849205e+00 -8.2230746263721581e+00 -4.2021171895312630e+00
39 2.0757879393792544e+00 2.6895810149309449e+00 -5.2209951864941644e+00
40 -8.5670330622826629e+00 -5.1877611476592262e+00 -4.7690438257845008e-01
41 -1.5274749236361123e+00 -4.0411587071835031e+00 7.8872850139034600e-01
42 6.4844518585745128e+00 2.8177957843382857e+00 -1.7924873100831999e+00
43 -4.6905478422001954e+00 8.9556578890169813e+00 -3.5942238071494108e+00
44 2.2519703741980698e-01 -6.1753412426980390e+00 -1.8022354020798390e+00
45 -9.1501325926584676e-01 -5.2347101045402322e-01 4.8068911677143360e+00
46 1.3779977952935716e+00 3.4995478428931444e+00 -7.6316648685752480e+00
47 -8.0609749909669581e+00 -2.1741420953096791e-01 -8.4151730986634521e-01
48 -1.7213184634714088e+02 1.0957659916624621e+02 1.0267576521252535e+02
49 1.3502214899750406e+01 1.0917576182238818e+01 -1.6482937758762418e+01
50 1.4379813283875713e+01 5.0553400873044820e+00 1.0683342950103625e-01
51 -1.3957521762635950e+04 1.2452654544174226e+04 -1.5900991752693422e+04
52 1.5633296407076536e+01 -1.5168118286747163e+01 1.1375722352219624e+01
53 1.3966019441343162e+04 -1.2452432702569762e+04 1.5901485612155189e+04
54 -1.0302010742237790e+00 8.0882593586606122e-01 -4.8342043026033270e+00
55 -1.4050317568063919e+01 2.4571746720771483e+01 -1.1619744995231775e+01
56 -8.3051825195541284e+01 2.6893430568070734e+01 5.1720488371951646e+01
57 1.5167680987925942e+02 5.1771459761745700e+02 3.0876046319206444e+02
58 -9.0684224428918387e+00 -1.1737173531443593e+01 -4.2815053798067343e-01
59 1.5222786378196815e+02 -1.2370024170265403e+02 -8.0875432712487481e+01
60 -2.1233147761897007e+00 -7.9017832727701498e-01 -7.6738212145982452e+00
61 -1.6808948242299991e+02 -5.1546658556632860e+02 -2.9975983407554941e+02
62 -3.2501332686207283e+00 1.1879860248088384e+01 6.2378391727747093e+00
63 -7.6393918044176985e+00 -2.9843682141469259e+00 1.0819122718511684e+01
64 2.5665406780155877e+01 3.2294883947912929e+01 -1.6760878883557520e+01
...

1
unittest/force-styles/tests/atomic-pair-colloid.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
pair colloid
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
pair colloid
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
epsilon: 5e-13
skip_tests: single
prerequisites: ! |
pair colloid
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
pair colloid
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
epsilon: 5e-13
skip_tests: single
prerequisites: ! |
pair colloid
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-eam.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
epsilon: 6e-12
skip_tests: single
prerequisites: ! |
pair eam
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/alloy
pre_commands: ! ""

1
unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
epsilon: 7.5e-12
skip_tests: single
prerequisites: ! |
pair eam/alloy
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-eam_cd.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/cd
pre_commands: ! ""

1
unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/cd/old
pre_commands: ! ""

1
unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/cd
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-eam_fs.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:01 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

1
unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:01 2021
epsilon: 7.5e-12
skip_tests: single
prerequisites: ! |
pair eam/fs
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-eam_he.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:01 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/he
pre_commands: ! ""

1
unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
epsilon: 7.5e-12
skip_tests: single
prerequisites: ! |
pair eam/he
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-eam_real.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam
pre_commands: ! |

1
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 1e-11
skip_tests: single
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

1
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
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@ -2,6 +2,7 @@
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

2
unittest/force-styles/tests/atomic-pair-lj_relres.yaml
View File

@ -3,7 +3,7 @@ lammps_version: 10 Feb 2021
date_generated: Sun Feb 28 23:32:03 2021
epsilon: 5e-13
prerequisites: ! |
pair born
pair lj/relres
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal

6
unittest/force-styles/tests/atomic-pair-meam_c.yaml → unittest/force-styles/tests/atomic-pair-meam.yaml
View File

@ -1,15 +1,15 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:03 2021
epsilon: 5e-13
epsilon: 2.5e-12
prerequisites: ! |
pair meam/c
pair meam
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.metal
pair_style: meam/c
pair_style: meam
pair_coeff: ! |
* * library.meam Al Si Mg Cu Fe AlSiMgCuFe.meam Mg Fe
extract: ! |

2
unittest/force-styles/tests/atomic-pair-meam_spline.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:03 2021
epsilon: 1e-14
epsilon: 5e-14
prerequisites: ! |
pair meam/spline
pre_commands: ! |

2
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:04 2021
epsilon: 1e-14
epsilon: 7.5e-14
prerequisites: ! |
pair polymorphic
pre_commands: ! |

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

@ -1,172 +0,0 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:24 202
epsilon: 5e-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
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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
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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
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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
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47 1.3255320792807126e+02 2.8747276038957534e+02 -3.2896384987639095e+01
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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
View File

@ -1,172 +0,0 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:06 2021
epsilon: 2e-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
59 -1.7898419258529674e+02 1.8142061294130923e+02 2.7914590931082478e+02
60 -7.4397281468755821e+01 -6.8191313100547362e+01 5.7945873657168903e+01
61 9.6097455977519928e+01 4.4560160451051973e+02 5.3539867605744419e+01
62 3.3100209418397625e+01 1.3292271559420541e+02 -3.6118667405609742e+01
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
1 -1.4571798162167252e+02 -2.2140580848061688e+02 -1.4808148933254313e+02
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
10 -2.0853805940018381e+02 1.0026019274304203e+02 -1.5021521543813694e+02
11 -2.0574133907407125e+02 2.7604371539616938e+02 5.5777225388303532e+02
12 5.0285711778760270e+02 -6.0968357929450372e+02 3.9377681166481295e+02
13 -9.1246236584998883e+01 3.5490065792296186e+01 7.9756754045764964e+01
14 1.1722762015217488e+02 7.0777587800518864e+00 -1.1012808747152181e+02
15 2.0459886374792103e+02 1.1352434902632419e+01 -6.9641008537041586e+01
16 6.4819488894277626e+01 2.7717767285477504e+02 9.6971206512117831e+01
17 -1.1757145373858191e+02 7.5598283763031333e+01 8.2344537953401620e+00
18 1.4979763484000514e+02 4.6437981230754680e+01 1.9074030927267040e+02
19 9.9232177039551743e+01 -3.4161491191063057e+01 -9.3482743694123911e+01
20 3.4394272911489560e+02 1.8755951153575882e+02 1.8391751542140381e+02
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
25 6.6427890225862839e+01 -2.6628950112809588e+02 6.5040867172812568e+01
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
29 2.8518125846098656e+02 -9.8610707014135585e+01 -1.5865904861816750e+02
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
34 -1.9400316636479977e+02 -1.0951814437454595e+02 -1.5439329543504013e+02
35 -1.9195026719711194e+02 -1.2774392196243292e+01 1.3164394415174289e+02
36 2.1450819558036866e+02 4.8524393939315888e+02 -2.2938259760791684e+02
37 -3.3553755452540895e+02 -4.9646067746196536e+02 2.1990265059231979e+02
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48 4.8457875917949451e+02 -1.6693867974736796e+02 -3.2653088508349691e+02
49 1.0016330847216284e+02 1.7144939472474533e+01 1.2769410377207676e+02
50 -2.5643045293874383e+02 4.8550578070475757e+02 1.7833571905770887e+02
51 1.5929685733709441e+03 -1.5100179731534890e+03 1.3757557210338409e+03
52 -3.9363155553927618e+02 2.9261413115276798e+02 -2.7081680938457316e+02
53 -1.2156938822751686e+03 1.0481428026908065e+03 -1.7260661331518384e+03
54 5.4545508362448210e+01 1.0309421723440155e+02 -6.1761185913629610e+01
55 -2.0239005919386466e+02 1.8108787078448725e+02 -4.9048334046900078e+02
56 2.0036614412052225e+02 -1.8905881350356012e+02 -1.3675071587645911e+02
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58 -2.5670676029812597e+02 -1.3336092440092364e+02 8.4345104538588089e+01
59 -1.7898804840101980e+02 1.8142384187504891e+02 2.7914484812152023e+02
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
View File

@ -1,170 +0,0 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:08 2021
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
19 -5.9067561742604568e+01 1.7643823088626270e+01 -1.0450409059207502e+02
20 1.3106558748347643e+02 2.5186173846559516e+01 1.3540015692568889e+02
21 -3.2006237187616756e+02 -1.1510771805635616e+02 -2.5816513201572068e+01
22 -1.2737471666033539e+01 -1.3033080251953407e+02 -1.4399680837176066e+02
23 -1.0142123148353758e+02 2.3316671624708323e+02 2.3905950409694179e+02
24 4.1563056415358169e+01 -1.2911164666848796e+01 -3.1668646816892700e+01
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26 -2.6320989589682608e+02 1.2065128452552987e+02 2.6277305997802796e+02
27 -7.4498892273813865e+01 1.0778676260209129e+02 1.6095170163345196e+02
28 -2.4911277843488330e+02 -9.8499434443852323e+01 2.2239731087969662e+02
29 4.5655943120047868e+02 -5.6181584973687457e+01 -2.7582701917178326e+02
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31 -1.8373014671249769e+02 -1.0039330382749462e+02 -9.6978960598961947e+01
32 1.5285998335729258e+02 -1.2909970668700703e+02 -1.8526770753201481e+02
33 2.0676721005976013e+01 3.7957156269713232e+02 -3.0331770321178414e+01
34 -1.8483566994370270e+02 -8.4859568901690906e+01 -1.0334717791993535e+02
35 -4.3920895665271935e+01 1.3832065189158040e+00 3.2302673529697479e+01
36 6.0407395927653840e+02 6.3222430241983602e+02 -1.5530384927410198e+01
37 -1.7704334275340958e+02 -3.4711199127962510e+02 2.0757920588578631e+02
38 -1.5990280705026578e+02 3.4383476554695548e+01 -1.1348860416567172e+02
39 1.2481780186485386e+02 3.1854282379699551e+01 2.4141006149778542e+02
40 -3.3952439214884555e+02 -5.2081203805390805e+02 -3.2749145453037904e+01
41 1.5953768898032129e+01 -2.5259433402085026e+01 -6.0977489335468213e+01
42 -3.5152692860571921e+02 1.0103192674618649e+02 1.0057493004151380e+02
43 1.8325251692529525e+02 -1.7843397924740284e+01 3.5813821983655600e+01
44 -1.7148730839833942e+02 6.5823249480752622e+01 -3.9043544554425509e+01
45 6.8021934986582622e+01 -5.2957926506736321e+01 -1.1278207528809645e+02
46 -1.9814589514445538e+02 3.1899128186018817e+02 -1.7125192460144410e+02
47 2.3518092199846146e+02 1.7325250425397039e+02 -4.6491315549358909e+01
48 -7.0934283327750434e+00 -2.1510500994703639e+02 2.8256786369777672e+02
49 2.4924479910930853e+02 -2.5977407369868601e+01 -1.9539857038363738e+02
50 9.0194565818523955e+01 2.6674460312457484e+02 4.8188042682115714e+01
51 2.7001317908987642e+02 -2.5024437918679871e+02 3.3082272466414395e+02
52 2.6770006025654067e+02 -1.3486195976744685e+02 -1.0999251813934440e+02
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
1 -2.0916271375742122e+02 -1.8819704628010820e+02 -2.2843189669574852e+02
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
7 1.7780879390887415e+02 3.8509431501988246e+01 -2.7664422105920835e+02
8 -2.1021838063645568e+01 -4.0712804090199722e+02 1.5141447171445833e+02
9 -5.9306114388327742e+01 2.6264890826456997e+02 1.7441651570743588e+01
10 -8.4526898873820201e+01 1.5450366474645668e+02 6.0033453272929940e+00
11 -1.1159943563282732e+02 1.8656190683525134e+02 3.4449923076959345e+02
12 3.3352091011374790e+02 -3.8250187755922349e+02 5.1084711927225143e+01
13 -3.9348220819701362e+02 -9.9340584671855098e+01 2.4784344215807911e+02
14 1.7611207455981244e+02 -2.8017472349270184e+02 -2.7998178961052838e+02
15 2.5245571069035290e+02 -5.4734821409382626e+01 -1.3455249096986566e+02
16 1.6596243938777351e+02 1.6278821061030078e+02 4.2193739172058962e+01
17 4.0563209609350160e+01 2.0278198687184394e+02 1.1655244113651584e+02
18 1.9349048420969314e+02 -3.1742251436587967e+01 -3.0059327012827964e+01
19 -5.9065305354749185e+01 1.7641117222083235e+01 -1.0450807266106713e+02
20 1.3106409577706648e+02 2.5186488486411651e+01 1.3539864929844231e+02
21 -3.2006405209533727e+02 -1.1510774059461794e+02 -2.5815972761838644e+01
22 -1.2758648770740034e+01 -1.3030598897381913e+02 -1.4401125298080763e+02
23 -1.0142069915754510e+02 2.3316707339244664e+02 2.3905997646640651e+02
24 4.1563103349612355e+01 -1.2912528416939978e+01 -3.1670350622584593e+01
25 2.1168614583214108e+02 -2.0420927517565983e+02 -3.1221859837734250e+01
26 -2.6321230702712649e+02 1.2065335797472036e+02 2.6277789068532360e+02
27 -7.4500805679154823e+01 1.0778230652943388e+02 1.6094824153641918e+02
28 -2.4910955893577807e+02 -9.8496280842320616e+01 2.2240251270644734e+02
29 4.5656377692784969e+02 -5.6186906107102686e+01 -2.7582984196898542e+02
30 -1.1442511837997856e+02 5.2288586072111144e+01 -1.7194888884507304e+02
31 -1.8372666861898105e+02 -1.0040300216200654e+02 -9.6974937189118549e+01
32 1.5285848611243131e+02 -1.2910298326427261e+02 -1.8526958855531907e+02
33 2.0676324457133298e+01 3.7958042970093453e+02 -3.0330268376879861e+01
34 -1.8482802426276322e+02 -8.4860106696650362e+01 -1.0335087798868081e+02
35 -4.3757312673305961e+01 1.3332543035332109e+00 3.2176626618113424e+01
36 6.0396434382165080e+02 6.3211513244050911e+02 -1.5608509994293938e+01
37 -1.7702865323607540e+02 -3.4710307878941217e+02 2.0756937792988572e+02
38 -1.5990155316495603e+02 3.4380405811165133e+01 -1.1348496857139023e+02
39 1.2481655186335834e+02 3.1838210934905270e+01 2.4138399128801109e+02
40 -3.3940174784427825e+02 -5.2071078889465889e+02 -3.2710078405858489e+01
41 1.5894692394219231e+01 -2.5287374067694170e+01 -6.0953115361932838e+01
42 -3.5153052244718293e+02 1.0102830549812477e+02 1.0056790310062641e+02
43 1.8327499597791055e+02 -1.7817142708111650e+01 3.5817319257754178e+01
44 -1.7148210647983669e+02 6.5813679084638309e+01 -3.9042611994879181e+01
45 6.8003425377666687e+01 -5.2977048819501960e+01 -1.1277968937633442e+02
46 -1.9814362259114762e+02 3.1898369061349177e+02 -1.7124898143652061e+02
47 2.3513270166768126e+02 1.7331295501003885e+02 -4.6450664399000594e+01
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
...

176
unittest/force-styles/tests/atomic-pair-reaxff.yaml Normal file
View File

@ -0,0 +1,176 @@
---
lammps_version: 30 Jul 2021
date_generated: Mon Aug 23 20:32:03 2021
epsilon: 2e-10
skip_tests:
prerequisites: ! |
pair reaxff
fix qeq/reaxff
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 3 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
input_file: in.empty
pair_style: reaxff NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -327.06551252279405
init_stress: ! |-
-1.0522112314759529e+03 -1.2629480788292253e+03 -8.6765541430727546e+02 -2.5149818635822436e+02 2.0624598409299585e+02 -6.4309968343216588e+02
init_forces: ! |2
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57 9.9904315214039713e+01 7.0938939080462006e+01 -6.8654961257660744e+01
58 -2.7563642882026500e+01 -6.7445498717147609e+00 -1.8442640542822897e+01
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60 -1.7748415247438214e+01 6.3757605316872365e+01 -1.5086907478326515e+02
61 -3.3560907195792048e+01 -1.0076987083174087e+02 -7.4536106106935421e+01
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63 1.3294494001298756e+02 -1.2724568063770263e+02 -6.4886848316805384e+01
64 1.0738157273930983e+02 1.2062173788161350e+02 7.4541400611711396e+01
run_vdwl: -3296.346882377749
run_coul: -327.06539950739005
run_stress: ! |-
-1.0521225462924954e+03 -1.2628780139889352e+03 -8.6757617693084944e+02 -2.5158592653603768e+02 2.0619472152426559e+02 -6.4312943979323916e+02
run_forces: ! |2
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2 -1.1227648453173404e+02 -1.8093214754186079e+02 -2.2420118533940303e+02
3 -1.7210894875994950e+02 1.8292263268451674e+02 1.3551979435685961e+01
4 3.2999405001010643e+01 -5.1077312719546981e+01 9.0478579144069144e+01
5 1.8144963583123194e+02 1.6798391906830979e+01 -8.1723378082075044e+01
6 1.3640835897739478e+02 -3.0059507544862021e+02 2.9594750460783587e+01
7 -5.3287619129788844e+01 -1.2872953167026776e+02 -1.6348317368624151e+02
8 -1.5334990952322408e+02 4.0171746946781077e+01 1.5317542403106148e+02
9 1.8362961213927182e+01 8.1984428717785391e+01 2.8273598253026371e+01
10 8.4245458094788816e+01 1.4177227430519349e+02 1.2329899933660948e+02
11 -4.3217035356344297e+01 6.5547850976510787e+01 1.3463983671946414e+02
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23 7.8017376001393998e+01 -1.3263023728606166e+01 -2.2771654676274697e+01
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27 -6.3243843868043413e+01 6.9123801262965202e+01 1.8607035157681540e+02
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29 -7.1069494158179182e+01 3.5486459158760333e+01 2.7311657876180927e+01
30 -1.7037059987992401e+02 -1.9851840131669331e+02 -1.1511410156295651e+02
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32 2.7179939937138652e+01 -6.0162678551485335e+01 -1.7668459764117409e+02
33 -6.2659124615697849e+01 -6.4421915847941165e+01 6.4151176691093141e+01
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36 1.0368798521815600e+02 1.8816694370725310e+02 -1.9748485159172913e+02
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51 1.3736689552214187e+02 -1.0204490780187885e+02 1.5814099219652562e+02
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54 -1.0678049522667131e+01 6.2807424617056697e+01 1.8344969045860529e+02
55 1.1232135576105669e+02 -1.7906994470561887e+02 7.6534265234548087e+01
56 -4.1035945990527210e+01 -1.4084577238065111e+02 3.7489705598247944e+01
57 9.9903872061945378e+01 7.0936213558024932e+01 -6.8656338416451703e+01
58 -2.7563844572723873e+01 -6.7426705471932156e+00 -1.8442803060444724e+01
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60 -1.7749706497436613e+01 6.3756413885635709e+01 -1.5086911682892671e+02
61 -3.3559889608750574e+01 -1.0076809277084796e+02 -7.4536003122045898e+01
62 1.5883833834736391e+01 -5.8439916924705493e+00 2.8393403991146428e+01
63 1.3294237052896685e+02 -1.2724619636183077e+02 -6.4882384014218175e+01
64 1.0738250214938935e+02 1.2062290362868680e+02 7.4541927445529822e+01
...

176
unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml Normal file
View File

@ -0,0 +1,176 @@
---
lammps_version: 30 Jul 2021
date_generated: Mon Aug 23 20:32:03 2021
epsilon: 4e-12
skip_tests:
prerequisites: ! |
pair reaxff
fix qeq/reaxff
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 3 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
input_file: in.empty
pair_style: reaxff NULL checkqeq yes lgvdw yes safezone 1.6
pair_coeff: ! |
* * ffield.reax.lg H C O
extract: ! ""
natoms: 64
init_vdwl: -2454.3149508399256
init_coul: -344.1380904917979
init_stress: ! |2-
4.8195587070292204e+03 4.4865954368949615e+03 3.2679588293062939e+03 -1.8469678134590631e+03 7.6556385424846258e+02 -4.9517278307742424e+02
init_forces: ! |2
1 -1.9811664067580159e+02 -1.5618748554879568e+02 -1.0716617094919916e+02
2 -4.1075966889759641e+01 -6.7708246449675286e+01 -4.2506724189242021e+01
3 3.1596544789529464e+01 8.8571277602644372e+01 1.4850846557451493e+02
4 1.7447178183928258e+02 3.2866954415452341e+01 -3.1178861314763104e+01
5 1.1873199005658965e+02 5.9095115842130738e+01 2.3739439807686244e+02
6 1.3052453610124785e+03 -4.4208109447712940e+02 -1.4245452171137986e+03
7 -8.7153363585940426e+01 -1.0895261162467359e+02 -3.5604687372058174e+02
8 -9.1047579854191298e+01 4.4450937169776779e+01 1.1879559986803987e+02
9 4.7456602925193152e+01 1.7227642506022326e+02 -1.4638226748448135e+01
10 6.3508986324759455e+01 4.8590610415561628e+01 1.1075535682642681e+01
11 -5.1919052217198583e+01 7.3820742396411902e+01 5.1375340691983368e+01
12 -1.0171933720752850e+02 -1.9845958414352879e+01 -1.7437665462751557e+01
13 -7.3048376131505080e+01 -4.5586627360378003e+01 2.8533062846208615e+01
14 8.6287140258370783e+01 -4.1664353236768285e+01 1.7094340432183635e+01
15 -3.5690271737605578e+01 1.2671711108383596e+02 4.5865072089126130e+01
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18 -2.0815299273687838e+01 -1.1578579968450181e+02 6.5566787154472564e+01
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22 1.3343492132570228e+02 -1.2211943449611935e+02 9.0328124087551714e+01
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31 -4.6192346966779660e+01 7.2790084189834801e+01 3.1159158603347159e+01
32 1.2013060628467482e+01 -3.4474347848945179e+01 -1.0622600014669111e+02
33 5.2551051115345899e+01 4.2704675585248992e+01 -3.0154896799402348e+01
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36 -1.4331382529301770e+01 9.9702896436312813e+01 -1.3159358421899253e+02
37 -8.9317756897655170e+02 1.3544128453102769e+03 -7.5922493710251410e+02
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40 6.1412235617277069e+01 -2.0153615037329580e+01 4.3186957794586327e+01
41 1.3114484088385700e+01 1.7854214885807362e+00 3.3683765652623272e+01
42 -6.4838533708030567e+01 5.2662237041256951e+01 -6.8645855319467699e+01
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49 -2.0529905689923398e+03 -6.7838314309842900e+01 7.6230272883402529e+02
50 1.3292222637274469e+02 -9.8795036249083523e+01 9.9132259532944744e+01
51 2.6168921895029325e+02 -1.9761595427509093e+02 2.4062513751852859e+02
52 -1.2257063176561259e+02 1.3353869954874475e+02 -1.1598337420807951e+02
53 3.8021621191835879e+02 8.1199705966172496e+02 2.7057346247419935e+02
54 6.9440336670547481e+01 -1.1592524541887384e+02 2.2072297942372268e+02
55 8.7300666059627844e+01 -1.3907353173150571e+02 5.9541107879138451e+01
56 3.4771676857170365e+02 -2.4546959502036736e+02 -3.5077189358394327e+02
57 6.1706174952482442e+01 7.9893925286374284e+01 3.4373445887641214e+00
58 3.7240798760941850e+01 -1.2919400623491885e+02 3.9695110774076205e+01
59 -5.2076445103995263e+02 2.1046582886974133e+02 1.7083299176148688e+02
60 -7.8657547105874528e+01 -2.3005356890255712e+01 -1.2454833328198735e+02
61 -3.9633103573230692e+01 -5.5165443660352508e+01 -4.0780192434587299e+01
62 -1.8742346202622745e+01 -1.3844690899540067e+01 2.2586546200029356e+00
63 6.5150947885421942e+01 7.1009493033300245e+01 -8.4093092375004943e+01
64 4.0079516427458039e+01 9.6476598333943798e+01 9.1213458480139110e+01
run_vdwl: -2454.3233099608155
run_coul: -344.1379608070727
run_stress: ! |2-
4.8194587329953774e+03 4.4865895224707238e+03 3.2679446938086630e+03 -1.8471163065259302e+03 7.6545324620048859e+02 -4.9527853267789408e+02
run_forces: ! |2
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2 -4.1073968384374929e+01 -6.7710647015368721e+01 -4.2502864658156838e+01
3 3.1592798331689615e+01 8.8575236369726582e+01 1.4850890801985429e+02
4 1.7447282006188135e+02 3.2862369867969377e+01 -3.1175721266395321e+01
5 1.1873112974792295e+02 5.9090963929047163e+01 2.3738916225937521e+02
6 1.3053008444613590e+03 -4.4210323642713900e+02 -1.4246081409032688e+03
7 -8.7152343512651242e+01 -1.0895314566818800e+02 -3.5604721285130728e+02
8 -9.1046846091347419e+01 4.4451665481009826e+01 1.1879618751723078e+02
9 4.7463133585714033e+01 1.7228438483982359e+02 -1.4645071927694708e+01
10 6.3506921990797643e+01 4.8587688349158064e+01 1.1073324095442819e+01
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23 5.2984912690316413e+01 2.0042805349786828e+01 -9.0417924141693788e+00
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29 -3.9530224377034997e+01 5.6690552166969582e+01 2.5358784555345935e+01
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33 5.2553699854340117e+01 4.2706400148047273e+01 -3.0154323622365027e+01
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35 5.1193507571856304e+02 -1.3215008853105999e+03 1.1320319719742367e+03
36 -1.4340338085502257e+01 9.9690347849156424e+01 -1.3158127406978670e+02
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54 6.9456553969441146e+01 -1.1593864337324254e+02 2.2074869335520964e+02
55 8.7303368709848456e+01 -1.3907755259033485e+02 5.9542185087028500e+01
56 3.4769731101937191e+02 -2.4546533348164306e+02 -3.5075782168770769e+02
57 6.1706155820464353e+01 7.9892471516404527e+01 3.4375912204703756e+00
58 3.7237511516194317e+01 -1.2919240641738787e+02 3.9695822512620701e+01
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60 -7.8658294909199697e+01 -2.3007149625533788e+01 -1.2454738729229290e+02
61 -3.9624794908667297e+01 -5.5169201638846154e+01 -4.0777145486524688e+01
62 -1.8741606623350233e+01 -1.3845552517299485e+01 2.2601936169381780e+00
63 6.5142845574860317e+01 7.0992677773634298e+01 -8.4109461087570082e+01
64 4.0079794681812878e+01 9.6475030340593307e+01 9.1215541718322896e+01
...

171
unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml Normal file
View File

@ -0,0 +1,171 @@
---
lammps_version: 30 Jul 2021
date_generated: Mon Aug 23 20:32:04 2021
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair reaxff
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: reaxff NULL checkqeq no
pair_coeff: ! |
* * ffield.reax.mattsson C C
extract: ! ""
natoms: 64
init_vdwl: -8975.381063460629
init_coul: 0.5928529868716559
init_stress: ! |-
-1.1526162173764687e+03 -4.6218014500723211e+02 3.1954383274884714e+02 -2.2197591028227603e+03 3.4480244373669649e+02 -1.2644452447488172e+03
init_forces: ! |2
1 -2.0916057489019281e+02 -1.8819573882656800e+02 -2.2843342560290168e+02
2 -5.9711660034805249e+01 -1.3795294129596448e+02 -6.1450415050409148e+01
3 1.0924699545317881e+02 5.4683388561496862e+01 8.7122903226952957e+00
4 2.2394129214932281e+02 -1.2607110719575809e+02 5.6116628706921283e+01
5 2.1339173392425174e+01 2.3982132147793220e+02 -1.1311227256425610e+02
6 -2.3465218593173694e+02 8.7997863600775275e+01 7.1405034243397949e+01
7 1.7783507933620086e+02 3.8498185748852151e+01 -2.7669272643606143e+02
8 -2.1014288646597382e+01 -4.0711968506334631e+02 1.5140757706927999e+02
9 -5.9307137188585777e+01 2.6264734812019475e+02 1.7442573676385468e+01
10 -8.4525778086876414e+01 1.5450140994331875e+02 6.0015146335721816e+00
11 -1.1159775028831368e+02 1.8656236384929727e+02 3.4449805909515095e+02
12 3.3347376393571255e+02 -3.8243903563632887e+02 5.1141444486612457e+01
13 -3.9347479057410180e+02 -9.9340014971740459e+01 2.4784035090896259e+02
14 1.7611459182140419e+02 -2.8017601742944402e+02 -2.7997644562222013e+02
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16 1.6595098746018419e+02 1.6278076690062332e+02 4.2176787064349682e+01
17 4.0560547690525858e+01 2.0278202415209441e+02 1.1655337573721701e+02
18 1.9349019934523832e+02 -3.1749998507536677e+01 -3.0048600991173775e+01
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20 1.3106558748347641e+02 2.5186173846559530e+01 1.3540015692568889e+02
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51 2.7001317908987642e+02 -2.5024437918679871e+02 3.3082272466414389e+02
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56 -9.3944897793228449e+02 7.6593871052490772e+02 -4.5872941120666047e+02
57 -2.7671724574062118e+01 -1.7257977562305288e+02 -1.6210118849324647e+02
58 7.1032070297632538e+02 -8.0881938208311476e+02 4.6676948457734858e+02
59 1.5682857500225737e+02 5.9891527233627293e+01 1.2646558890105982e+02
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61 -4.8945763699767689e+01 1.6634783727405593e+02 6.7645978441449742e+01
62 1.6618577867039599e+02 7.3503605317082489e+01 2.2193892218236817e+02
63 4.6491757293230078e+00 -3.5581179274724042e+02 -3.8944419279304846e+01
64 -2.0021113303887074e+02 -1.1223202348830974e+02 3.0276216112541510e+02
run_vdwl: -8975.380420767826
run_coul: 0.5928530763135977
run_stress: ! |-
-1.1524045146329215e+03 -4.6202672628887183e+02 3.1947257175242123e+02 -2.2198788293036246e+03 3.4537925625758203e+02 -1.2645006400276918e+03
run_forces: ! |2
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2 -5.9713089401385758e+01 -1.3795344000202869e+02 -6.1452818077516390e+01
3 1.0924320976999630e+02 5.4687819694184149e+01 8.7119001425249856e+00
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5 2.1344393241529389e+01 2.3982487161745499e+02 -1.1311589687086055e+02
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9 -5.9306114388327757e+01 2.6264890826456991e+02 1.7441651570743552e+01
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49 2.4924760680789757e+02 -2.5986199354026777e+01 -1.9539743684221281e+02
50 9.0194077117530142e+01 2.6674400385736777e+02 4.8189887304663053e+01
51 2.7001321252850289e+02 -2.5024728349358162e+02 3.3082537396992757e+02
52 2.6774804404985809e+02 -1.3486815275053038e+02 -1.0995893066873337e+02
53 -3.0038420314626609e+02 1.7427256870890602e+02 -2.8369883331393498e+02
54 -1.8044337650670010e+02 3.2006027628882651e+02 -2.1986948976707873e+02
55 -6.7001753892442125e+01 2.8430150309051584e+02 -1.8265115796763567e+02
56 -9.3985837397072532e+02 7.6632225180339799e+02 -4.5884355139046050e+02
57 -2.7678338148624022e+01 -1.7258885892537234e+02 -1.6210010817478278e+02
58 7.1048197789438450e+02 -8.0911013609888573e+02 4.6702832864248001e+02
59 1.5682431931196504e+02 5.9896412584257810e+01 1.2646734132724080e+02
60 9.4082766259420993e+01 -1.1751801568433152e+02 -2.9921033400739145e+01
61 -4.8935117837153584e+01 1.6627961752299828e+02 6.7603012413403036e+01
62 1.6622090697397977e+02 7.3539705289790774e+01 2.2199414281313429e+02
63 4.6500905620168673e+00 -3.5581268146467818e+02 -3.8945035187443779e+01
64 -2.0020316331354053e+02 -1.1222336846987976e+02 3.0276528613232387e+02
...

177
unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml Normal file
View File

@ -0,0 +1,177 @@
---
lammps_version: 30 Jul 2021
date_generated: Mon Aug 23 20:32:05 2021
epsilon: 1e-12
skip_tests:
prerequisites: ! |
pair reaxff
fix qeq/reaxff
pre_commands: ! |
echo screen
shell cp ${input_dir}/reaxff.control reaxff-1.control
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 3 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
input_file: in.empty
pair_style: reaxff reaxff-1.control checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3248.7357862540734
init_coul: -327.0655125227951
init_stress: ! |-
-9.1835020319342993e+02 -1.1070721188680361e+03 -7.1558466813461689e+02 -2.3040889388184749e+02 1.9640581541966318e+02 -6.6002885423290252e+02
init_forces: ! |2
1 -8.8484243142053515e+01 -2.5824351291805911e+01 1.0916231386685236e+02
2 -1.0451347832614758e+02 -1.8136974287862017e+02 -2.1792749625845585e+02
3 -1.7141330932870576e+02 1.8106971255162952e+02 1.2675253960497237e+01
4 3.2218812838206141e+01 -5.1411756251267207e+01 9.0007306757968763e+01
5 1.8144819687099201e+02 1.6798395592379507e+01 -8.1726053808337198e+01
6 1.3634126802325500e+02 -3.0056831863560024e+02 2.9662272655036944e+01
7 -5.2968391883956642e+01 -1.2850613949952682e+02 -1.6373506942005392e+02
8 -1.5240314403220765e+02 4.1133257093807401e+01 1.5386487473711964e+02
9 3.2812532468307644e+01 1.0176367686189263e+02 1.4294427965087884e+01
10 7.9509811085534338e+01 1.3053732532659745e+02 1.1246398073074891e+02
11 -4.3144361329384928e+01 6.5763458097239578e+01 1.3482625633510355e+02
12 -9.6706456479566242e+01 -2.5878068074726670e+01 7.8323180467847902e+00
13 -6.3851121453490826e+01 -4.6607020158193130e+01 -3.6458352736129804e+01
14 7.8283848679560407e+01 -6.3646790831912000e+01 -8.9030561188056907e+01
15 -6.4212540181982206e+01 2.1093128152294048e+02 7.9060299592798870e+01
16 1.8608410345576542e+02 5.8084942932974435e+01 5.8538920003759820e+01
17 1.4285494615811757e+02 -3.9754521764346073e+01 -9.7686742464543400e+01
18 -4.1881548239260361e+01 -1.8476992042512521e+02 1.0708048360801494e+02
19 2.6677589878662894e+02 3.7179534199156791e+02 -3.3866575926816569e+02
20 -7.3520359401756707e+01 -8.3905077072098976e+01 -2.3854316876095305e-01
21 -7.2528668519171163e+01 -5.5898051886914701e+01 -1.1976059789266944e+02
22 1.5613953224968660e+02 -1.3200393155013305e+02 8.2112641076919502e+01
23 8.1833165091703748e+01 -1.7531644917124240e+01 -2.5648343293479975e+01
24 -2.1833127742352698e+02 1.9453922798678192e+02 -1.0817823414171293e+02
25 -1.1414613109864887e+02 1.9088917707975926e+02 -8.3362585828151552e+01
26 2.8281696751420094e+02 -2.1478267582733670e+02 2.2873793580282324e+02
27 -5.9769124622218207e+01 6.5221508924768258e+01 1.7553584075622010e+02
28 -2.9606162623425121e+00 3.8183918395203868e+01 3.2190129571074380e+01
29 -7.1069178571897908e+01 3.5485903180455900e+01 2.7311648896337541e+01
30 -1.7036975157904510e+02 -1.9851849204561219e+02 -1.1511387046436201e+02
31 -1.3744101014029070e+02 1.6223817575815920e+02 -1.1915340963940626e+02
32 2.7247730686207433e+01 -6.0237587331412904e+01 -1.7664910575209942e+02
33 -6.1822971861323794e+01 -6.2648749988188868e+01 6.4194672454602852e+01
34 -1.7144145154614449e+01 9.9612835226783318e+01 -6.7437146990429881e+01
35 2.7024145652917929e+02 -2.1533864682645751e+02 1.3021380112890239e+02
36 1.0192185945862155e+02 1.8671686332443750e+02 -1.9864174410201804e+02
37 -1.7944122400067309e+02 1.2994089095714867e+02 -6.4321354857450302e+01
38 -2.9675055634802914e+02 1.0371104129720563e+02 1.5526989537725115e+02
39 8.6949523213896370e+01 -5.9975159120196373e+01 2.1780252234486852e+01
40 2.1612729980868302e+01 -1.0242580356371187e+02 5.7270724021457596e+01
41 -5.7836015722977898e+01 1.2268076597658890e+01 -6.6177893589404093e+01
42 -9.4774792026638053e+01 3.6872244003647779e+01 -7.5003138682740200e+01
43 2.2327470123469584e+02 9.5798787537490597e+01 1.2250410628715098e+02
44 8.7959342085865856e+01 -9.8740455124803333e+01 -8.4938709742755620e+01
45 1.4089093363544627e+01 1.2499300233485771e+02 5.5864237375370912e+01
46 1.3547776948110462e+01 -2.9276229642219235e+01 2.2187402435966465e+01
47 3.3448457824361121e+01 -1.9209977417392133e+02 -6.9989895706263383e+01
48 6.7827627502623770e+01 -2.0361789453088591e+02 -2.8571736118815522e+01
49 -3.7476005148434723e+02 -2.4452451195186867e+01 1.0764661193358305e+02
50 4.0090993029104212e+01 -7.3201402054245477e+01 8.9025922810973825e+01
51 1.3736420686697036e+02 -1.0204157331499393e+02 1.5813725581140881e+02
52 -1.1253479916199494e+02 1.2293268076536030e+02 -1.2940078007359944e+02
53 -5.3560738472921315e+01 3.3353082884518039e+02 -1.1314448604068374e+00
54 -1.0678339177259399e+01 6.2810937621378287e+01 1.8344988318246166e+02
55 1.1231900459987541e+02 -1.7906654831317354e+02 7.6533681064342233e+01
56 -4.7772143767870254e+01 -1.3536779754026884e+02 3.4054518546944315e+01
57 9.6541690594805473e+01 7.5093838528685893e+01 -6.0858704719313309e+01
58 -2.0459002696752282e+01 -1.1535051272094138e+01 -1.4282722385693017e+01
59 -6.9459404830700208e+01 1.0185761321965293e+02 8.3383492919158030e+01
60 -1.6658947285274955e+01 6.4062738321772684e+01 -1.5162708730048084e+02
61 -3.5221540644535935e+01 -1.0209415023871219e+02 -7.4154806308030118e+01
62 1.5375061601631625e+01 -6.3257038363617211e+00 2.7511178147388687e+01
63 1.3464841040549354e+02 -1.2416888785900652e+02 -5.8961420295343736e+01
64 1.0701063550375243e+02 1.1895268715876527e+02 7.4448770962531555e+01
run_vdwl: -3248.732462206598
run_coul: -327.06539947713827
run_stress: ! |-
-9.1826184153105157e+02 -1.1070021528098894e+03 -7.1550580149014127e+02 -2.3049698812230326e+02 1.9635464153061940e+02 -6.6005793264640170e+02
run_forces: ! |2
1 -8.8485813027205879e+01 -2.5824096764125525e+01 1.0916519811125180e+02
2 -1.0451269244764356e+02 -1.8137828885716345e+02 -2.1792302517211803e+02
3 -1.7141411648636472e+02 1.8106803267132443e+02 1.2674658958989310e+01
4 3.2220655253012147e+01 -5.1413086231066018e+01 9.0010227071395775e+01
5 1.8145005123751906e+02 1.6799086578425971e+01 -8.1723924656170112e+01
6 1.3640868425590043e+02 -3.0059549892327095e+02 2.9595528779455464e+01
7 -5.2968868171259274e+01 -1.2850640761855169e+02 -1.6373951876943821e+02
8 -1.5240417232930909e+02 4.1133578832982849e+01 1.5386572595284787e+02
9 3.2811395144161125e+01 1.0176141517530712e+02 1.4295529169372347e+01
10 7.9508569375402061e+01 1.3053469081285704e+02 1.1246210158699010e+02
11 -4.3142968406858984e+01 6.5760241919953870e+01 1.3481728343070949e+02
12 -9.6708250458846805e+01 -2.5879521605003482e+01 7.8278088000700956e+00
13 -6.3852523341823662e+01 -4.6607003335506974e+01 -3.6455965991574999e+01
14 7.8283534745824994e+01 -6.3643851884097195e+01 -8.9027881489334987e+01
15 -6.4209962316685761e+01 2.1093255387179562e+02 7.9059692211125224e+01
16 1.8608085162130848e+02 5.8088780803195213e+01 5.8532604899052622e+01
17 1.4285609630789867e+02 -3.9754014601715731e+01 -9.7689588113924316e+01
18 -4.1881237955183408e+01 -1.8477109777149803e+02 1.0708061287038574e+02
19 2.6677609377410056e+02 3.7179392086487513e+02 -3.3866472006706277e+02
20 -7.3532190353882811e+01 -8.3895301502997327e+01 -2.5591151699003645e-01
21 -7.2528695460850884e+01 -5.5899068566580368e+01 -1.1975970158719973e+02
22 1.5614083463623408e+02 -1.3200472837628507e+02 8.2112156159808734e+01
23 8.1835290134892873e+01 -1.7522433028940874e+01 -2.5648597332803881e+01
24 -2.1834038832017586e+02 1.9455197293610044e+02 -1.0818261235148471e+02
25 -1.1414871301032660e+02 1.9089327234338924e+02 -8.3363315092572293e+01
26 2.8282661127556150e+02 -2.1478990451658234e+02 2.2874215408671139e+02
27 -5.9765619577841832e+01 6.5223096224356397e+01 1.7553677772771701e+02
28 -2.9624987519851897e+00 3.8179667154298997e+01 3.2185280629057125e+01
29 -7.1069494187081887e+01 3.5486459200488106e+01 2.7311657807311299e+01
30 -1.7037047317028481e+02 -1.9851861739498051e+02 -1.1511395377375443e+02
31 -1.3744346258178393e+02 1.6223725554250453e+02 -1.1915482471876388e+02
32 2.7248541075000094e+01 -6.0231207974705242e+01 -1.7663875080811815e+02
33 -6.1822398570958846e+01 -6.2648503570176707e+01 6.4194898940197433e+01
34 -1.7143769208529715e+01 9.9611942509071866e+01 -6.7436075885014773e+01
35 2.7028238194295989e+02 -2.1538301386687783e+02 1.3022488558865422e+02
36 1.0192362247594411e+02 1.8671008619975396e+02 -1.9863711527085906e+02
37 -1.7946751638141629e+02 1.2998098195714053e+02 -6.4345576150932018e+01
38 -2.9675376021752220e+02 1.0371435865032272e+02 1.5526896750689843e+02
39 8.6950332148131821e+01 -5.9975388525041552e+01 2.1779869753193609e+01
40 2.1613442490343157e+01 -1.0242529062335275e+02 5.7271060256879721e+01
41 -5.7834219239598042e+01 1.2266148111030933e+01 -6.6169611760841988e+01
42 -9.4774021509188572e+01 3.6869981851995284e+01 -7.5005285702020970e+01
43 2.2327078175416045e+02 9.5796580610065718e+01 1.2250057895428380e+02
44 8.7963372590925957e+01 -9.8736166841310350e+01 -8.4943701327958024e+01
45 1.4080569929277932e+01 1.2498603359504180e+02 5.5870075675506833e+01
46 1.3549084713162397e+01 -2.9276453411014931e+01 2.2187141786217122e+01
47 3.3448153520154300e+01 -1.9209514330879966e+02 -6.9988284949882612e+01
48 6.7840148074197515e+01 -2.0361975956922043e+02 -2.8580806381848195e+01
49 -3.7480020999441189e+02 -2.4397739069897924e+01 1.0773474200196188e+02
50 4.0091767398973481e+01 -7.3200211843412120e+01 8.9024460533546659e+01
51 1.3736689552057086e+02 -1.0204490779999115e+02 1.5814099219631345e+02
52 -1.1253380764230057e+02 1.2293290174735424e+02 -1.2940467151627436e+02
53 -5.3596650492501226e+01 3.3350644289105054e+02 -1.1510223807931013e+00
54 -1.0666202581574392e+01 6.2798090272532065e+01 1.8346799239172432e+02
55 1.1232135575968978e+02 -1.7906994470748421e+02 7.6534265236354258e+01
56 -4.7780797026174341e+01 -1.3535955159718625e+02 3.4061208199866691e+01
57 9.6541265005137859e+01 7.5091144884198968e+01 -6.0860069746424841e+01
58 -2.0459328007572417e+01 -1.1533053731831775e+01 -1.4282938438265299e+01
59 -6.9467796604507171e+01 1.0186323697055771e+02 8.3388794196803403e+01
60 -1.6660217426513878e+01 6.4061566362646886e+01 -1.5162714312949183e+02
61 -3.5220536021453441e+01 -1.0209241739133059e+02 -7.4154706185261531e+01
62 1.5375483178245876e+01 -6.3263099051316445e+00 2.7512110875657353e+01
63 1.3464595988109846e+02 -1.2416936634154274e+02 -5.8957063242417227e+01
64 1.0701154605982788e+02 1.1895382951205521e+02 7.4449321163286456e+01
...

1
unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:10 2021
epsilon: 2e-13
skip_tests: single
prerequisites: ! |
atom sphere
pair yukawa/colloid

2
unittest/force-styles/tests/bond-class2.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
epsilon: 1e-13
epsilon: 4e-13
prerequisites: ! |
atom full
bond class2

66
unittest/force-styles/tests/data.bilayer Normal file
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@ -0,0 +1,66 @@
LAMMPS data file via write_data, version 30 Jul 2021, timestep = 0
48 atoms
3 atom types
0 7.38 xlo xhi
0 8.58 ylo yhi
-0.010057298274271795 10 zlo zhi
Masses
1 11
2 14
3 12
Atoms # full
1 1 2 -0.42 7.377582386921897 0.7221769963191714 0.0037771363154878545 -1 0 0
2 1 1 0.42 7.378315948261095 2.1411424242268047 0.005723979908844447 -1 0 0
3 1 2 -0.42 1.2447887970776952 2.8676004848245533 0.001348446268284902 0 0 0
4 1 1 0.42 1.2414656689644874 4.28578628613883 0.00011113531427045186 0 0 0
5 1 2 -0.42 0.002474815180746286 4.9992187428028405 -0.005589712651255407 0 0 0
6 1 1 0.42 7.379979983665971 6.4385854739759045 0.0010611130348691324 -1 0 0
7 1 2 -0.42 1.2317585840471603 7.158810080624563 -0.008974942974268898 0 0 0
8 1 1 0.42 1.2352508770341066 0.0037783122313107898 0.002093671640424837 0 1 0
9 1 2 -0.42 2.4773332782542727 0.7231766195586773 0.004444922690486966 0 0 0
10 1 1 0.42 2.4830271537615816 2.1501422709017723 0.006147046087378192 0 0 0
11 1 2 -0.42 3.709595948985172 2.8691715937849 0.006976742817543793 0 0 0
12 1 1 0.42 3.7240167199015244 4.289068384919813 0.002345347298470022 0 0 0
13 1 2 -0.42 2.4712325868621394 4.998856391973726 0.004379902423536359 0 0 0
14 1 1 0.42 2.474562437522464 6.433656440055303 -0.0012119905144032052 0 0 0
15 1 2 -0.42 3.725038325222275 7.159189010774339 -0.0002959156829379106 0 0 0
16 1 1 0.42 3.706133972373436 0.0037306803342563467 0.0015443778464311643 0 1 0
17 1 2 -0.42 4.956689237720773 0.7233633730273523 0.0032104707105134024 0 0 0
18 1 1 0.42 4.962115477057346 2.152167902820356 -0.009057298274271795 0 0 0
19 1 2 -0.42 6.184281256484653 2.869710737578436 0.008366480776279456 0 0 0
20 1 1 0.42 6.188803450864838 4.284231685327474 -0.008064701146476297 0 0 0
21 1 2 -0.42 4.949812422011079 5.0147217402047115 -0.006712379416782586 0 0 0
22 1 1 0.42 4.948281204520974 6.429549384016799 -0.00850282965158244 0 0 0
23 1 2 -0.42 6.194837058886999 7.1510817137970974 0.0003637878086249291 0 0 0
24 1 1 0.42 6.197894966950315 8.5753425339448 0.0019680102504640875 0 0 0
25 2 3 0 1.2443079194694104 1.4354905223825436 3.3292096834113867 0 0 0
26 2 3 0 0.005953551957362122 2.146347747385198 3.3215903030250176 0 0 0
27 2 3 0 0.008405194319042002 3.581100920138928 3.3281647749562584 0 0 0
28 2 3 0 1.2344840653089975 4.28597364831994 3.339107313230218 0 0 0
29 2 3 0 1.2459826328321986 5.712398010763525 3.3233669025652888 0 0 0
30 2 3 0 0.0011015360109049533 6.428515735279543 3.328962843282597 0 0 0
31 2 3 0 0.0053187626578466785 7.857443990429139 3.336147142535144 0 0 0
32 2 3 0 1.2375058991604755 0.003935190110437195 3.328740186117934 0 1 0
33 2 3 0 3.722777594386544 1.4230858546509806 3.3239591190330495 0 0 0
34 2 3 0 2.477738590136957 2.145253431839055 3.329428918999354 0 0 0
35 2 3 0 2.47490377328119 3.5704865369598786 3.332226684676589 0 0 0
36 2 3 0 3.7109409527732264 4.284650259616156 3.3369133687377506 0 0 0
37 2 3 0 3.7215294678437676 5.715823050199925 3.3280047101471597 0 0 0
38 2 3 0 2.4731365114325135 6.42811664625216 3.321473560073168 0 0 0
39 2 3 0 2.4849857361078898 7.868035765305644 3.3321074919552114 0 0 0
40 2 3 0 3.7175249488002753 8.571871486223243 3.334068954044054 0 0 0
41 2 3 0 6.201483231089492 1.433297921099373 3.338159917163737 0 0 0
42 2 3 0 4.951929076909173 2.149340612475919 3.3226738827688034 0 0 0
43 2 3 0 4.960270928343071 3.580837662003859 3.3235852988546646 0 0 0
44 2 3 0 6.190455345511372 4.287625009635288 3.3335369402978277 0 0 0
45 2 3 0 6.192023154106657 5.727784070585754 3.3368743347641425 0 0 0
46 2 3 0 4.951470112194179 6.42552064756887 3.3305236900088024 0 0 0
47 2 3 0 4.954889130658072 7.858963970208524 3.3224472946591894 0 0 0
48 2 3 0 6.191151024308316 0.00989854985843345 3.3349274706910026 0 1 0

223
unittest/force-styles/tests/data.dipole Normal file
View File

@ -0,0 +1,223 @@
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
Dihedral Coeffs # zero
1
2
3
4
5
Improper Coeffs # zero
1
2
Atoms
10 1 2.018528355553699 -1.4283966846517357 -0.9673352727113302 2 0.07 12.0107 0.238732414637843 0.598323762260729 0.6736604951785857 0.4338089588170229 0 0 0
11 2 1.7929780509347666 -1.9871047540768743 -1.8840626643185674 2 0.09 4.00794 0.23873241463784303 -0.653673000810123 0.15744235821924107 -0.7402185568129547 0 0 0
12 1 3.0030247876861225 -0.4892331996757275 -1.6188658531537248 2 -0.27 12.0107 0.238732414637843 0.1982898389827933 0.9017416598878113 0.3841134188998773 0 0 0
13 2 4.044727378789593 -0.9013199854744625 -1.6384447268320836 2 0.09 4.00794 0.23873241463784303 -0.9032575128654979 -0.12328276882760088 -0.41100757214707784 0 0 0
14 2 2.6033152817257075 -0.4078976150596358 -2.6554413538823063 2 0.09 4.00794 0.23873241463784303 -0.14851833750804266 -0.9888639887111963 -0.009503433802052257 0 0 0
2 2 0.30197083955402204 2.951523906888861 -0.8568973557290757 1 0.31 4.00794 0.23873241463784303 -0.4719970197952735 0.8165391546945855 -0.3323892629960118 0 0 0
3 1 -0.694353778805586 1.244047312713671 -0.6223380146889202 1 -0.02 12.0107 0.238732414637843 -0.14259106521630074 -0.5377173777883748 0.8309800296907711 0 0 0
4 2 -1.5771614164685133 1.4915333140468066 -1.2487126845040522 1 0.09 4.00794 0.23873241463784303 -0.2743334356599845 0.41506321378034144 0.8674466523339196 0 0 0
6 1 0.2941260793770601 0.2271928265665291 -1.284309406785787 1 0.51 12.0107 0.238732414637843 0.073323319042206 0.8852732211516792 -0.4592548473302867 0 0 0
7 4 0.3401987106287961 -0.009127735007578656 -2.463311322430456 1 -0.51 15.9994 0.238732414637843 0.3495409341995758 0.29563535093417964 -0.8890561706646618 0 0 0
19 2 1.5349125211132961 2.6315969880333707 -4.247285944022065 3 0.4236 4.00794 0.23873241463784303 -0.8094927833438124 -0.5602943912834794 -0.17547543648773933 0 0 0
15 2 2.9756315249791303 0.5633426972296929 -1.2437650754599008 2 0.09 4.00794 0.23873241463784303 0.47699954585689774 -0.6681250097955895 0.5710345038068684 0 0 0
18 4 2.1384791188033843 3.0177261773770208 -3.5160827596876225 3 -0.8472 15.9994 0.238732414637843 -0.34086589666653927 0.5056271863248302 0.7925601484675794 0 0 0
20 2 2.7641167828863153 3.683341906400022 -3.9380850623312638 3 0.4236 4.00794 0.23873241463784303 -0.1758215108534723 -0.6443961898922309 0.7442045060153684 0 0 0
8 3 1.1641187171852805 -0.48375305955385234 -0.6765982376736869 2 -0.47 14.0067 0.238732414637843 0.11555125429654613 0.39602168410504884 -0.9109416739556357 0 0 0
9 2 1.3777459838125838 -0.25366338669523 0.26877644730326306 2 0.31 4.00794 0.23873241463784303 -0.9313621725731209 -0.08807883610885835 -0.3532798071353432 0 0 0
16 1 2.6517554244980306 -2.395711042497844 0.03290833599917833 2 0.51 12.0107 0.238732414637843 -0.9292357748110288 0.368034479406453 0.032733725412307256 0 0 0
17 4 2.230996479271064 -2.1022918943319384 1.1491948328949437 2 -0.51 15.9994 0.238732414637843 -0.031510953240420185 0.19452807867563532 0.9803906805109103 0 0 0
1 3 -0.2799368366922683 2.472658806931284 -0.17200860244148433 1 -0.47 14.0067 0.238732414637843 0.23295119580382673 -0.8473527734924149 0.47720752050683307 0 0 0
5 2 -0.8950176135935926 0.9356812874307134 0.40227731871484346 1 0.09 4.00794 0.23873241463784303 -0.36497959145640124 0.036001310109668457 -0.9303191944116309 0 0 0
21 5 4.90644543902083 -4.07512052553832 -3.6215576073601046 4 -0.8472 15.9994 0.238732414637843 -0.1757814468079174 -0.7210010050074684 -0.670267434488903 0 0 0
22 2 4.368745348862754 -4.2054270536772504 -4.4651491269372565 4 0.4236 4.00794 0.23873241463784303 -0.4212893184124181 -0.5560043452928596 0.7165015549229874 0 0 0
23 2 5.7374928154769504 -3.5763355905184966 -3.882029719423073 4 0.4236 4.00794 0.23873241463784303 0.04872707802207754 -0.34043198728069224 -0.9390057155861986 0 0 0
24 5 2.0684115301174013 3.1518221747664397 3.1554242678474576 5 -0.8472 15.9994 0.238732414637843 0.4714236511900419 0.858273197314799 -0.20279758349073562 0 0 0
25 2 1.2998381073113014 3.2755513587518097 2.5092990173114837 5 0.4236 4.00794 0.23873241463784303 0.15292822161529598 -0.9462935793447818 0.2848533319524703 0 0 0
26 2 2.5807438597688113 4.0120175892854135 3.21333983790591 5 0.4236 4.00794 0.23873241463784303 -0.523358899843679 -0.7155362540625704 -0.4627130115703671 0 0 0
27 5 -1.961358187674436 -4.355630059608516 2.110146767353479 6 -0.8472 15.9994 0.238732414637843 -0.550381894651155 0.7130596234203497 -0.43431065320555295 0 0 0
28 2 -2.7406520384725965 -4.0207251278130975 1.582868986167851 6 0.4236 4.00794 0.23873241463784303 0.33789250391653003 -0.004624272711539025 0.9411733484852335 0 0 0
29 2 -1.3108232656499081 -3.599298632241076 2.2680459788743503 6 0.4236 4.00794 0.23873241463784303 0.3143354955993785 0.2985178479912606 0.9011549759264272 0 0 0
Velocities
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 0.0 0.0 0.0
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 0.0 0.0 0.0
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 0.0 0.0 0.0
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 0.0 0.0 0.0
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 0.0 0.0 0.0
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 0.0 0.0 0.0
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 0.0 0.0 0.0
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 0.0 0.0 0.0
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 0.0 0.0 0.0
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 0.0 0.0 0.0
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 0.0 0.0 0.0
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 0.0 0.0 0.0
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 0.0 0.0 0.0
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 0.0 0.0 0.0
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 0.0 0.0 0.0
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 0.0 0.0 0.0
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 0.0 0.0 0.0
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 0.0 0.0 0.0
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 0.0 0.0 0.0
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 0.0 0.0 0.0
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 0.0 0.0 0.0
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 0.0 0.0 0.0
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 0.0 0.0 0.0
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 0.0 0.0 0.0
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 0.0 0.0 0.0
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 0.0 0.0 0.0
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 0.0 0.0 0.0
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 0.0 0.0 0.0
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 0.0 0.0 0.0
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

58
unittest/force-styles/tests/data.fourmol
View File

@ -61,35 +61,35 @@ Improper Coeffs # zero
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
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
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Velocities

2
unittest/force-styles/tests/dihedral-multi_harmonic.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
epsilon: 2.5e-13
epsilon: 5e-13
prerequisites: ! |
atom full
dihedral multi/harmonic

2
unittest/force-styles/tests/dihedral-quadratic.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
epsilon: 2.5e-13
epsilon: 1e-12
prerequisites: ! |
atom full
dihedral quadratic

87
unittest/force-styles/tests/dihedral-spherical.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 10:57:54 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
dihedral spherical
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: spherical
dihedral_coeff: ! |
1 1 75.0 1 170.0 1 1 100.0 0 1 100.0 0
2 2 25.0 1 170.0 1 1 100.0 0 1 100.0 0 50.0 1 170.0 1 1 100.0 0 1 100.0 0
3 3 25.0 1 170.0 1 1 100.0 0 1 100.0 0 25.0 1 170.0 1 1 100.0 0 1 100.0 0 25.0 1 170.0 1 1 100.0 0 1 100.0 0
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5 3 69.3 1 93.9 1 1 90 0 1 90 0 49.1 0 0.00 0 1 74.4 1 0 0.00 0 25.2 0 0.00 0 0 0.00 0 1 48.1 1
extract: ! ""
natoms: 29
init_energy: 2971.2383065182107
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init_forces: ! |2
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run_energy: 2965.2390304039986
run_stress: ! |2-
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run_forces: ! |2
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...

2
unittest/force-styles/tests/dihedral-table_cut_linear.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:05:02 202
epsilon: 2e-14
epsilon: 5e-14
prerequisites: ! |
atom full
dihedral table/cut

2
unittest/force-styles/tests/dihedral-table_cut_spline.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:06:45 202
epsilon: 2e-14
epsilon: 2.5e-13
prerequisites: ! |
atom full
dihedral table/cut

2
unittest/force-styles/tests/dihedral-table_linear.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 1e-14
epsilon: 7.5e-14
prerequisites: ! |
atom full
dihedral table

2
unittest/force-styles/tests/dihedral-table_spline.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 1e-14
epsilon: 1e-13
prerequisites: ! |
atom full
dihedral table

77
unittest/force-styles/tests/fix-timestep-adapt_hybrid.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:01:17 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix adapt
pre_commands: ! |
variable epsilon equal ramp(0.01,0.03)
post_commands: ! |
fix move all nve
pair_style hybrid lj/cut 8.0
pair_coeff * * lj/cut 0.02 2.5
fix test solute adapt 1 pair lj/cut epsilon * * v_epsilon scale no
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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28 -3.0374110711029547e+00 -3.8950976773182124e+00 1.3869509742028494e+00
29 -1.0900141540951092e+00 -3.3361017662313661e+00 2.3288506481859019e+00
run_vel: ! |2
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...

2
unittest/force-styles/tests/fix-timestep-adapt_pair.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:01:17 202
epsilon: 1e-14
epsilon: 2e-14
prerequisites: ! |
atom full
fix adapt

78
unittest/force-styles/tests/fix-timestep-addtorque_const.yaml Normal file
View File

@ -0,0 +1,78 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:22:56 2021
epsilon: 2.5e-11
skip_tests:
prerequisites: ! |
atom full
fix addtorque
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute addtorque 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 0.03956049051638778
global_vector: ! |-
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run_pos: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-addtorque_variable.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:26:01 2021
epsilon: 2e-11
skip_tests:
prerequisites: ! |
atom full
fix addtorque
pre_commands: ! ""
post_commands: ! |
variable xforce delete
variable xforce equal -1.0
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute addtorque v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: 0.040192344862746324
global_vector: ! |-
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...

2
unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:54 2021
epsilon: 2e-14
epsilon: 1e-13
prerequisites: ! |
atom full
fix momentum/chunk

82
unittest/force-styles/tests/fix-timestep-nph_sphere.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:13:03 2021
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
input_file: in.dipole
natoms: 29
global_scalar: 2.6530736625996387
global_vector: ! |-
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...

82
unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml Normal file
View File

@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:10:26 2021
epsilon: 4e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
input_file: in.dipole
natoms: 29
global_scalar: 12.096663886115614
global_vector: ! |-
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...

82
unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml Normal file
View File

@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:07:35 2021
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
input_file: in.dipole
natoms: 29
global_scalar: 9.042301471806704
global_vector: ! |-
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...

83
unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml Normal file
View File

@ -0,0 +1,83 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:15:09 2021
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
input_file: in.dipole
natoms: 29
global_scalar: 12.427074202242965
global_vector: ! |-
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run_pos: ! |2
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...

79
unittest/force-styles/tests/fix-timestep-nve_sphere.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 12:41:14 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nve/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nve/sphere
input_file: in.dipole
natoms: 29
run_pos: ! |2
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...

79
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 12:43:06 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nve/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nve/sphere update dipole
input_file: in.dipole
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...

79
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 12:43:20 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nve/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nve/sphere update dipole/dlm
input_file: in.dipole
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml Normal file
View File

@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:04:41 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
input_file: in.dipole
natoms: 29
global_scalar: 9.924697652139482
global_vector: ! |-
4 0.43730807201701893 0.3665139279582142 8.603313153695396 1.321384498444087
run_pos: ! |2
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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4 -1.7843971684490102e-03 -1.5758975301724453e-04 -5.2242082857429815e-03
5 -8.2227072251703434e-03 -8.5099569970796176e-03 5.4461443188764114e-03
6 -3.5789209403806848e-05 8.6848093647978709e-04 3.1971012031399495e-04
7 -2.0124049923183828e-05 -4.3697732547062844e-04 -4.3839548145203488e-04
8 1.5805774595943576e-04 -4.0027425549530725e-04 5.0330078142215727e-04
9 2.8822403754462044e-03 -6.8160818050074937e-03 -1.4036982183720429e-02
10 2.4663804309963576e-04 5.4279437979848030e-04 -1.1317926570306191e-04
11 -3.1643374866053933e-03 -5.2717858128617659e-03 -4.7921591091986638e-03
12 7.5165507333444870e-04 -5.1625440836408566e-04 -1.1731908604625757e-03
13 -1.4118493310107778e-03 1.1905767851418953e-03 -4.3306400341166124e-04
14 2.7000698448074820e-03 -5.6421006571202859e-03 2.4657183892946815e-03
15 -2.5296352230596542e-03 4.9931947404907172e-04 1.2186033148767310e-02
16 -1.5201520334258555e-04 -2.1134042562761171e-04 1.2515192941693037e-03
17 4.4810518325242047e-04 2.0606663095337985e-04 3.9041801229218047e-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
...

2
unittest/force-styles/tests/fix-timestep-oneway.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:55 2021
epsilon: 4e-14
epsilon: 7.5e-14
prerequisites: ! |
atom full
fix oneway

3
unittest/force-styles/tests/fix-timestep-python_move_nve.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 18:57:26 202
date_generated: Wed Mar 24 18:57:26 2021
skip_tests: static
epsilon: 9e-12
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-rattle_bond.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:55 2021
epsilon: 1e-10
epsilon: 1.5e-10
prerequisites: ! |
atom full
fix rattle

2
unittest/force-styles/tests/fix-timestep-shake_bond.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:58 2021
epsilon: 3.5e-11
epsilon: 5e-11
prerequisites: ! |
atom full
fix shake

2
unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:59 2021
epsilon: 3e-14
epsilon: 4e-14
prerequisites: ! |
atom full
fix wall/harmonic

2
unittest/force-styles/tests/improper-harmonic.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Wed Feb 24 19:35:15 202
epsilon: 1e-11
epsilon: 2e-11
prerequisites: ! |
atom full
improper harmonic

16
unittest/force-styles/tests/in.bilayer Normal file
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@ -0,0 +1,16 @@
variable newton_pair index on
variable newton_bond index on
variable units index metal
variable input_dir index .
variable data_file index ${input_dir}/data.bilayer
variable pair_style index 'zero 8.0'
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.0001
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

30
unittest/force-styles/tests/in.dipole Normal file
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@ -0,0 +1,30 @@
variable newton_pair index on
variable newton_bond index on
variable bond_factor index 0.10
variable angle_factor index 0.25
variable dihedral_factor index 0.50
variable units index real
variable input_dir index .
variable data_file index ${input_dir}/data.dipole
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
variable t_target index 100.0
atom_style hybrid full sphere dipole
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.1
newton ${newton_pair} ${newton_bond}
special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
read_data ${data_file}

97
unittest/force-styles/tests/kspace-ewald_dipole.yaml Normal file
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@ -0,0 +1,97 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 20:48:58 2021
epsilon: 5e-12
skip_tests: extract gpu single
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/cut/dipole/long
kspace ewald/dipole
pre_commands: ! ""
post_commands: ! |
set atom * charge 0.0
pair_modify compute no
kspace_style ewald/dipole 1.0e-8
kspace_modify gewald 0.2
input_file: in.dipole
pair_style: lj/cut/dipole/long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 4.7146915162171821e-01 -1.4295710948423141e+00 6.1435623989040209e-03
2 -8.1188533070254898e-01 1.3335418049898284e+00 5.1008597216173526e-02
3 -1.8007626143934696e-01 -8.9625581784386277e-01 7.6271499732538509e-02
4 -4.2766629885045121e-01 7.1331588347962505e-01 8.9835431132857441e-02
5 -7.2273464774212781e-01 -2.1259955465285590e-01 -1.8401980719561145e-01
6 4.9932794364086694e-02 1.3421881560501545e+00 -1.4660788122030535e-01
7 5.2073898899475124e-01 9.2443975851178228e-01 9.1660644378494735e-02
8 1.7573439368754798e-01 5.2241353311824235e-01 3.9664460601801721e-01
9 -7.6048119894562516e-01 -1.2213148316694507e-01 2.3723430619629129e-01
10 4.3027850086640856e-01 -1.8463817772181979e-02 -7.0729575459069371e-01
11 -4.0608981166225111e-01 1.1414536918400635e-01 5.1917728145179509e-01
12 5.5709112609996655e-02 1.5146923589884401e-01 -8.3720962063300153e-01
13 1.0917160929005580e+00 4.1316910209090528e-02 5.7575748824439410e-01
14 -1.6956031467696719e-01 -4.8876005907032460e-01 8.1622239711676448e-01
15 -1.5955454290129462e-01 -9.4458143416169948e-01 -3.7151326449817529e-02
16 4.0147035470738285e-01 -7.3479501793237012e-01 2.2690239809441085e-02
17 -1.2223167182988551e-01 1.0695574104128276e-01 -6.7222119670736291e-01
18 -2.4563744123227402e-01 4.2007924593037760e-01 -1.6683842679107941e-01
19 -3.7491783478502932e-01 -3.5413986264640630e-02 9.2453058293424636e-02
20 5.2281068577317680e-01 -1.8876908235060278e-02 -2.3464746869032699e-01
21 -4.9475948922342611e-02 2.9155337872613513e-01 1.4788891022456038e-01
22 1.2494473355142388e-01 7.4876779183618153e-02 9.2384795300423414e-02
23 -3.6031471870765622e-02 2.6986586756578101e-01 2.5370181057460994e-01
24 -2.4649831279348036e-01 5.2679544526035116e-01 -4.6958598898879572e-02
25 3.7338144402568929e-01 -9.7532478169760095e-01 -1.8527019756098228e-02
26 4.5192097966850403e-01 -1.2774302000182343e-02 9.5759728022241794e-02
27 -7.8909511102612173e-01 -5.8760104824644954e-01 9.1169608243118726e-03
28 4.8059394233359004e-01 -2.1590316529216103e-01 -3.9310100709375234e-01
29 3.5123502427567771e-01 -1.3990463797047181e-01 -1.2937320890831427e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 4.7146249215470787e-01 -1.4286728911324664e+00 5.9247510427571535e-03
2 -8.1161490826449334e-01 1.3324273090833796e+00 5.1318150117710896e-02
3 -1.8006836004871105e-01 -8.9559927101104286e-01 7.6229648686188006e-02
4 -4.2765686223893024e-01 7.1255965368469654e-01 8.9483811767868252e-02
5 -7.2259990671507901e-01 -2.1289415617126431e-01 -1.8394972645398608e-01
6 4.9796542970424892e-02 1.3415200252313557e+00 -1.4632844435400277e-01
7 5.2061246302470421e-01 9.2406713416256048e-01 9.1830094467982265e-02
8 1.7575425718726292e-01 5.2187853675924600e-01 3.9696164295960562e-01
9 -7.6003762564702249e-01 -1.2217994238645402e-01 2.3748585825092289e-01
10 4.3003773037896720e-01 -1.8826756379902675e-02 -7.0733953950500239e-01
11 -4.0631569591421729e-01 1.1419704696488772e-01 5.1909188086981350e-01
12 5.5492734357036930e-02 1.5059182941096264e-01 -8.3724173210910380e-01
13 1.0926714184672788e+00 4.1791216785587365e-02 5.7564851861203514e-01
14 -1.6966464623895128e-01 -4.8718178521808442e-01 8.1630239895337020e-01
15 -1.5883812844513975e-01 -9.4374280966565982e-01 -3.7727453890703769e-02
16 4.0110965971127860e-01 -7.3458408815245746e-01 2.2810311634314111e-02
17 -1.2239784767387099e-01 1.0700991296777629e-01 -6.7201931781430491e-01
18 -2.4562359912342022e-01 4.1969849309432877e-01 -1.6677617877267276e-01
19 -3.7545284778521315e-01 -3.5774773452361061e-02 9.2774463010989489e-02
20 5.2293718875958484e-01 -1.8315347771610362e-02 -2.3453865738420243e-01
21 -4.9459727166953189e-02 2.9158945853099849e-01 1.4783908713063570e-01
22 1.2487210147255659e-01 7.5484104361371554e-02 9.1552788576811359e-02
23 -3.5979920519029006e-02 2.6942954155017279e-01 2.5407238066404786e-01
24 -2.4644976287016662e-01 5.2605365526794778e-01 -4.6702160203282647e-02
25 3.7328647765960316e-01 -9.7487940909199666e-01 -1.9432307066272300e-02
26 4.5156925969567291e-01 -1.2674445111513366e-02 9.5663012846130463e-02
27 -7.8912345316025423e-01 -5.8719473594673610e-01 9.1031742406403604e-03
28 4.8049629566594160e-01 -2.1599251069676242e-01 -3.9304000279453249e-01
29 3.5118467030643269e-01 -1.3978499566696054e-01 -1.2899645348375802e-01
...

1
unittest/force-styles/tests/kspace-ewald_disp.yaml
View File

@ -2,6 +2,7 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:25 2021
epsilon: 5e-12
skip_tests: gpu single extract
prerequisites: ! |
atom full
pair lj/long/coul/long

96
unittest/force-styles/tests/kspace-ewald_disp_dipole.yaml Normal file
View File

@ -0,0 +1,96 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 20:48:58 2021
epsilon: 5e-12
skip_tests: extract gpu single
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/long/dipole/long
kspace ewald/disp/dipole
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style ewald/disp/dipole 1.0e-8
kspace_modify gewald 0.2
input_file: in.dipole
pair_style: lj/long/dipole/long long long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 -2.6561518185117655e-01 -1.9420018305449676e+00 1.0392228756251773e-02
2 -7.6654814442687957e-02 1.8009038199316127e+00 2.7382346620116182e-03
3 -1.1610412475479578e-01 -8.0182240637196833e-01 6.8787515818332118e-02
4 -4.3115586576347487e-01 6.9898957428741304e-01 4.8671178707420583e-02
5 -5.9220640499701949e-01 -2.9767002973448098e-01 -2.3344153101953555e-01
6 1.4717273649127971e+00 -7.0175702177224408e-02 -2.9316271954565287e-01
7 -1.0686003948868212e+00 2.0233669543940400e+00 5.2457266583146450e-02
8 -1.7572394713503741e+00 2.1351079974646465e+00 5.1632951759631518e-01
9 7.5209032984913293e-01 -1.1382344107548379e+00 -2.0491634823639041e-02
10 6.0639487717511609e-01 -2.9231635661136435e-01 -6.6285057966534000e-01
11 4.1758339108595416e-02 -1.4011272913215281e-01 5.7115143195167473e-01
12 -1.0866582425464151e+00 8.1131471315792747e-01 -9.2223396634300059e-01
13 1.4210222006665059e+00 -1.6127026480494186e-01 5.9592936921250961e-01
14 2.3379152978771828e-01 -5.4577264309244400e-01 8.8194869504032791e-01
15 1.4362110249715077e-01 -1.0416346894747346e+00 -4.8356756553474024e-02
16 2.4144876405791358e+00 -2.3386785559672090e+00 -3.0136612735010387e-01
17 -1.9794120128087205e+00 1.8853849312161932e+00 9.4132767884066049e-02
18 -3.1869185698798801e+00 -2.7061406912013630e-01 6.0205406928375726e-01
19 1.2409686933618000e+00 4.0661576165352320e-01 -3.0305458316898642e-01
20 1.8219051573220095e+00 3.2490157836527944e-01 -4.7126223978618009e-01
21 -1.1058327206034999e+00 -1.3932336060834016e-01 -2.9354954145712773e+00
22 8.4944791683284659e-01 1.4878777291989581e-01 1.6735456661249686e+00
23 2.7709117742150569e-01 4.4018584437531000e-01 1.6101359599442289e+00
24 -2.5593624204184504e+00 -1.2004818089121581e+00 -7.2452591401016986e-01
25 1.4944730144026102e+00 4.5782811667407677e-02 3.1496988015839178e-01
26 1.4233146551531941e+00 9.6081116928899823e-01 4.7328367060122878e-01
27 -9.1679936665252970e-01 1.7719275223909456e+00 1.9633016293655159e+00
28 2.1306908383460332e-01 -1.4768718292029264e+00 -1.3423306899399565e+00
29 7.3739650805112844e-01 -1.5970997646033089e+00 -1.2212569249128271e+00
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 -2.6534495063379343e-01 -1.9401330265469534e+00 1.0653278413744957e-02
2 -7.6630676317488322e-02 1.7996387293173730e+00 3.3337225170220891e-03
3 -1.1614482334659879e-01 -8.0080222346209162e-01 6.8574255420264144e-02
4 -4.3127572502199130e-01 6.9805546967773147e-01 4.7938846006429885e-02
5 -5.9190232268271614e-01 -2.9800079900966259e-01 -2.3372535104260903e-01
6 1.4709650855226801e+00 -7.0706042811931144e-02 -2.9414807010497612e-01
7 -1.0682898972605743e+00 2.0223695168254499e+00 5.4019236952934813e-02
8 -1.7566311333788607e+00 2.1339051186765055e+00 5.1811154012171767e-01
9 7.5218718109525640e-01 -1.1380545093906598e+00 -2.1473979869412171e-02
10 6.0604209024795519e-01 -2.9305025501721416e-01 -6.6338335831865669e-01
11 4.1615008019359551e-02 -1.3955912485152533e-01 5.7131672285993529e-01
12 -1.0864964090937801e+00 8.0931233929800728e-01 -9.2185354841016964e-01
13 1.4213858142064029e+00 -1.6046657018255733e-01 5.9554820071163672e-01
14 2.3368537682049792e-01 -5.4313851038503691e-01 8.8213230834556056e-01
15 1.4440791782502588e-01 -1.0405530080422838e+00 -4.9259829491534075e-02
16 2.4136282206595085e+00 -2.3373858185703802e+00 -3.0326721950548452e-01
17 -1.9788922257090289e+00 1.8839928930501746e+00 9.6208673329344518e-02
18 -3.1849986247721112e+00 -2.6746725682907557e-01 6.0230338979513753e-01
19 1.2403666775380491e+00 4.0496046064751301e-01 -3.0248013026868387e-01
20 1.8202594907858962e+00 3.2343505764762459e-01 -4.7177160096128379e-01
21 -1.1061750127661441e+00 -1.4240624408926714e-01 -2.9341167697361135e+00
22 8.4954491307457358e-01 1.5102034780598456e-01 1.6720730655509644e+00
23 2.7695069031824615e-01 4.4156005487711703e-01 1.6105518862631272e+00
24 -2.5580464279412545e+00 -1.2011981036473429e+00 -7.2432818369358343e-01
25 1.4942274908487030e+00 4.5175993693303745e-02 3.1394175948675584e-01
26 1.4225935109097099e+00 9.6052147747340633e-01 4.7315349713114208e-01
27 -9.1598197958065852e-01 1.7718288128329616e+00 1.9638505188284343e+00
28 2.1253702450308351e-01 -1.4764188590074996e+00 -1.3427918873660771e+00
29 7.3641371613005091e-01 -1.5964359199796749e+00 -1.2211109729655727e+00
...

94
unittest/force-styles/tests/kspace-ewald_tilted.yaml Normal file
View File

@ -0,0 +1,94 @@
---
lammps_version: 30 Jul 2021
date_generated: Tue Aug 24 16:00:03 2021
epsilon: 8.5e-14
skip_tests:
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
group none empty
change_box all triclinic
change_box none xy final 0.5 xz final 0.5 yz final 0.5
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 -5.3448670515756946e-01 7.8599782106382812e-02 2.0710927588803751e-01
2 2.2178420089971082e-01 -2.7643402434627568e-01 -1.2760374351052742e-01
3 -3.4754319998885001e-02 -9.3504708496478690e-03 1.9886382422593211e-02
4 1.6445863380462616e-01 2.8359395290019698e-02 -7.8729303809635401e-02
5 1.6233641307706351e-01 7.5986707200382503e-02 -3.6930511107003808e-02
6 5.6637631370696451e-01 4.1893463304019041e-01 -6.7664491982745634e-01
7 -3.3948920528780069e-01 -3.9999223701116160e-01 4.0048374439634377e-01
8 -1.4238445302733072e-01 -6.2030995164738334e-01 3.3646022882523446e-01
9 1.8321468690702236e-01 3.2329505791288987e-01 5.5419174179294289e-02
10 -5.1536377515236292e-02 1.1099268040025226e-01 -1.4084559805296692e-02
11 -8.4444394935712291e-02 1.5159947723172223e-01 -3.9463118427389220e-02
12 4.5970202214672301e-01 -4.2545537704155284e-01 3.2406840753999723e-02
13 -1.5666599035798093e-01 1.1527633374087305e-01 2.7654374124323384e-02
14 -1.7363583497646881e-01 1.3581078235758284e-01 1.0662571297963025e-02
15 -1.3881062069365652e-01 8.5530348257713926e-02 -1.3048746581823758e-02
16 -3.3884433626020932e-01 4.3401859035700502e-01 5.3769217618752685e-01
17 1.3001440137507966e-01 -4.1589115651366521e-01 -7.9670451166464484e-01
18 7.5681379375335611e-01 1.5582935725479723e+00 -1.4210097554885777e+00
19 -2.8085336420242663e-01 -7.8741407964003718e-01 7.8245857403750418e-01
20 -4.0594967301158125e-01 -7.0553497589712044e-01 7.5613349420219689e-01
21 5.0704592271800275e-01 5.6580880704147107e-01 -1.1619399232386021e+00
22 -2.8704161808189710e-01 -1.3216031203060810e-01 5.8097825566381744e-01
23 -2.8642030339820157e-01 -3.0776190804563458e-01 5.5724240346862619e-01
24 8.9772331662676536e-02 1.7084621364125749e+00 -3.1646797639105334e-01
25 1.3203890191695800e-01 -6.8368673665866730e-01 2.4609923757704671e-01
26 -2.4575213176251201e-01 -9.4797999409036526e-01 8.5244090147042331e-02
27 -8.6290089809075665e-01 1.6205604497958011e+00 -9.3012639603990466e-01
28 5.6895188209221181e-01 -9.0851861726847494e-01 5.3413668936060954e-01
29 4.2146072269782930e-01 -7.9103891265223736e-01 4.4268595335975636e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 -5.3334348792473663e-01 7.8785708829614623e-02 2.0952494330848997e-01
2 2.2047697818092868e-01 -2.7713623100478413e-01 -1.2893818878633795e-01
3 -3.4736144178054582e-02 -9.3340960282083715e-03 1.9999043638795875e-02
4 1.6460652383725125e-01 2.8241875764049424e-02 -7.9113572796586790e-02
5 1.6215649863110154e-01 7.5978103359921431e-02 -3.7484057379720333e-02
6 5.6599278205644532e-01 4.1851641614579382e-01 -6.7992950478127434e-01
7 -3.3968790345085564e-01 -4.0048941901454138e-01 4.0256715056329251e-01
8 -1.4127588913092420e-01 -6.2017022889258322e-01 3.3993571378136456e-01
9 1.8227911587148210e-01 3.2295764963388313e-01 5.3201479166533922e-02
10 -5.1700413623535821e-02 1.1111482057473794e-01 -1.4551185576318685e-02
11 -8.4630638764449165e-02 1.5198576029820277e-01 -3.9867702658817644e-02
12 4.6027933614580008e-01 -4.2553026862869375e-01 3.4381287211854843e-02
13 -1.5686137135126832e-01 1.1537512460453701e-01 2.7055222353983506e-02
14 -1.7378447342619111e-01 1.3594753630000173e-01 1.0206866580498939e-02
15 -1.3885301533726085e-01 8.5409407767259818e-02 -1.3828540594015035e-02
16 -3.4001275168031081e-01 4.3481964910483151e-01 5.3551094197240323e-01
17 1.3095652292939247e-01 -4.1543488278945484e-01 -7.9439775989272843e-01
18 7.6130155207510231e-01 1.5641161174020948e+00 -1.4166082689671402e+00
19 -2.8201484020970297e-01 -7.8931009820541154e-01 7.8114406552076276e-01
20 -4.0864600217287589e-01 -7.0869378747084499e-01 7.5398290929506750e-01
21 5.0731879438820993e-01 5.5710526946109051e-01 -1.1569855994010214e+00
22 -2.8670662557005039e-01 -1.2787743295502346e-01 5.7883709816985718e-01
23 -2.8655446637042009e-01 -3.0420640641646041e-01 5.5485906877201041e-01
24 9.1000147200901771e-02 1.7036643907704361e+00 -3.1478809556214382e-01
25 1.3087682966252198e-01 -6.8159119768456733e-01 2.4475033518411687e-01
26 -2.4585864030573110e-01 -9.4550397751699744e-01 8.4357627318536146e-02
27 -8.6391407541084209e-01 1.6204449844939783e+00 -9.2544999434421571e-01
28 5.6947333589361271e-01 -9.0807662135609435e-01 5.3159257072970112e-01
29 4.2186232203445834e-01 -7.9110816654676352e-01 4.4003614717305051e-01
...

2
unittest/force-styles/tests/kspace-msm.yaml
View File

@ -11,7 +11,7 @@ post_commands: ! |
pair_modify compute no
kspace_style msm 1.0e-4
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/kspace-msm_cg.yaml
View File

@ -15,7 +15,7 @@ post_commands: ! |
pair_modify compute no
kspace_style msm/cg 1.0e-4
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |

2
unittest/force-styles/tests/kspace-msm_nopbc.yaml
View File

@ -12,7 +12,7 @@ post_commands: ! |
pair_modify compute no
kspace_style msm 1.0e-4
kspace_modify cutoff/adjust yes
kspace_modify pressure/scalar no # required for USER-OMP with msm
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: coul/msm 10.0
pair_coeff: ! |

97
unittest/force-styles/tests/kspace-pppm_dipole.yaml Normal file
View File

@ -0,0 +1,97 @@
---
lammps_version: 30 Jul 2021
date_generated: Sat Aug 21 20:49:01 2021
epsilon: 5e-12
skip_tests: extract gpu single
prerequisites: ! |
atom full
atom sphere
atom dipole
pair lj/cut/dipole/long
kspace pppm/dipole
pre_commands: ! ""
post_commands: ! |
set atom * charge 0.0
pair_modify compute no
kspace_style pppm/dipole 1.0e-8
kspace_modify gewald 0.2
input_file: in.dipole
pair_style: lj/cut/dipole/long 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 4.7146930800839842e-01 -1.4295721707080535e+00 6.1440432873051815e-03
2 -8.1188458367634553e-01 1.3335469911554523e+00 5.1008440590008322e-02
3 -1.8007648470592788e-01 -8.9625682271105922e-01 7.6272128111565127e-02
4 -4.2766728566513867e-01 7.1331582701074558e-01 8.9835644152527885e-02
5 -7.2273534167050268e-01 -2.1259863388511696e-01 -1.8401915187446424e-01
6 4.9933409326591363e-02 1.3421864745519234e+00 -1.4660920753194528e-01
7 5.2073856627222448e-01 9.2443850460942845e-01 9.1660870662325991e-02
8 1.7573501049851470e-01 5.2241302212132035e-01 3.9664475585621856e-01
9 -7.6047847962935367e-01 -1.2213147963079042e-01 2.3723520546986454e-01
10 4.3027575067324031e-01 -1.8466347024241259e-02 -7.0729543966652098e-01
11 -4.0608867551160988e-01 1.1414678848494038e-01 5.1917337176167611e-01
12 5.5709014639010436e-02 1.5147011453897752e-01 -8.3720905430398662e-01
13 1.0917127873181816e+00 4.1316644219788430e-02 5.7575684712862329e-01
14 -1.6956001834714785e-01 -4.8876183269084328e-01 8.1622278091578804e-01
15 -1.5955520314326271e-01 -9.4458187388740700e-01 -3.7149332560766239e-02
16 4.0147267651727636e-01 -7.3479510634758005e-01 2.2689946424796222e-02
17 -1.2223159352955358e-01 1.0695526484775031e-01 -6.7222520636466898e-01
18 -2.4563664773683083e-01 4.2008154124373404e-01 -1.6683955302572581e-01
19 -3.7491701157830593e-01 -3.5413072439257239e-02 9.2453381336082857e-02
20 5.2281117865792837e-01 -1.8879738909487014e-02 -2.3464859039947292e-01
21 -4.9476267263632683e-02 2.9155472324242843e-01 1.4788912046869021e-01
22 1.2494446629578382e-01 7.4876301760901584e-02 9.2385685028064726e-02
23 -3.6030905557854445e-02 2.6986531644554707e-01 2.5370377015607143e-01
24 -2.4649981168118401e-01 5.2679842529366705e-01 -4.6958353076667889e-02
25 3.7338170623411954e-01 -9.7532720461839051e-01 -1.8527429903505258e-02
26 4.5192128231355483e-01 -1.2775656856661363e-02 9.5760254316748505e-02
27 -7.8909616758868628e-01 -5.8759937020323727e-01 9.1169323952227238e-03
28 4.8059402460851830e-01 -2.1590295593921377e-01 -3.9310094981457672e-01
29 3.5123529592199454e-01 -1.3990367367526577e-01 -1.2937090953927879e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 4.7146265291011286e-01 -1.4286739619310602e+00 5.9252336794066839e-03
2 -8.1161416724738378e-01 1.3324325094138352e+00 5.1317998121986300e-02
3 -1.8006858080910332e-01 -8.9560028211779141e-01 7.6230272234456734e-02
4 -4.2765785068983425e-01 7.1255961227696751e-01 8.9484014649986107e-02
5 -7.2260060803733905e-01 -2.1289324004186444e-01 -1.8394908300706178e-01
6 4.9797155776302608e-02 1.3415183685341998e+00 -1.4632977306616299e-01
7 5.2061203799056222e-01 9.2406589232063452e-01 9.1830322851661289e-02
8 1.7575486607016719e-01 5.2187802765547331e-01 3.9696180433250983e-01
9 -7.6003490585426803e-01 -1.2217994469726692e-01 2.3748674633250763e-01
10 4.3003497451140943e-01 -1.8829285078602036e-02 -7.0733922963458917e-01
11 -4.0631455291515178e-01 1.1419847080799683e-01 5.1908797972583820e-01
12 5.5492644448155062e-02 1.5059271774153810e-01 -8.3724116938445592e-01
13 1.0926681176109192e+00 4.1790955435565623e-02 5.7564787485990110e-01
14 -1.6966435472490746e-01 -4.8718355722172652e-01 8.1630279430227370e-01
15 -1.5883880663830841e-01 -9.4374327627800803e-01 -3.7725438802450530e-02
16 4.0111199016973159e-01 -7.3458417886895844e-01 2.2810010951160049e-02
17 -1.2239776297284811e-01 1.0700944203633105e-01 -6.7202332216909488e-01
18 -2.4562280290088206e-01 4.1970078136485128e-01 -1.6677730599774215e-01
19 -3.7545201332957207e-01 -3.5773849887951077e-02 9.2774786738501647e-02
20 5.2293768132520224e-01 -1.8318185228890581e-02 -2.3453977555438676e-01
21 -4.9460049875268565e-02 2.9159081279005755e-01 1.4783928423012241e-01
22 1.2487183198905445e-01 7.5483622910994461e-02 9.1553705511144085e-02
23 -3.5979348911194746e-02 2.6942897617945138e-01 2.5407431952395165e-01
24 -2.4645126790134830e-01 5.2605660742880467e-01 -4.6701920209195683e-02
25 3.7328674153258534e-01 -9.7488183051172828e-01 -1.9432722879541914e-02
26 4.5156956872454779e-01 -1.2675795807192339e-02 9.5663549972410111e-02
27 -7.8912451567372077e-01 -5.8719306623948897e-01 9.1031414062004695e-03
28 4.8049638304312681e-01 -2.1599230474425982e-01 -3.9303995352472332e-01
29 3.5118494237925202e-01 -1.3978403824190910e-01 -1.2899414519461275e-01
...

92
unittest/force-styles/tests/kspace-pppm_tilted.yaml Normal file
View File

@ -0,0 +1,92 @@
---
lammps_version: 30 Jul 2021
date_generated: Tue Aug 24 15:57:51 2021
epsilon: 1e-13
skip_tests: gpu
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
group none empty
change_box all triclinic
change_box none xy final 0.5 xz final 0.5 yz final 0.5
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 -5.3455805973222437e-01 7.8698684976257607e-02 2.0711314888470955e-01
2 2.2184568573854779e-01 -2.7647431277628187e-01 -1.2757452052704132e-01
3 -3.4757340736885710e-02 -9.3470470522295339e-03 1.9885688602828643e-02
4 1.6445912101334906e-01 2.8345927313968042e-02 -7.8722927625643938e-02
5 1.6234688533111721e-01 7.5972054420001711e-02 -3.6936297075666272e-02
6 5.6653284543285287e-01 4.1888106452174662e-01 -6.7663104705782029e-01
7 -3.3961547966725153e-01 -4.0001344965273866e-01 4.0047632273598788e-01
8 -1.4242862568200385e-01 -6.2031296063117003e-01 3.3640454007119630e-01
9 1.8322344081844300e-01 3.2327686261589661e-01 5.5386729810616965e-02
10 -5.1553080010261633e-02 1.1100399113998416e-01 -1.4071507835405114e-02
11 -8.4457368938472652e-02 1.5161839580411990e-01 -3.9440958631538105e-02
12 4.5980547268228616e-01 -4.2545520083096022e-01 3.2346370702025180e-02
13 -1.5668051885818224e-01 1.1528021365610482e-01 2.7670519478048963e-02
14 -1.7366274753772379e-01 1.3580748800890222e-01 1.0678928186624024e-02
15 -1.3885054474562650e-01 8.5524833610521669e-02 -1.3032936810854641e-02
16 -3.3897150894267869e-01 4.3411449803827901e-01 5.3768221413168005e-01
17 1.3014158705307541e-01 -4.1604199493225014e-01 -7.9661148361636958e-01
18 7.5708876110784495e-01 1.5585543643937958e+00 -1.4210365830174345e+00
19 -2.8092848433130602e-01 -7.8754421733994284e-01 7.8241552040791995e-01
20 -4.0612757709741132e-01 -7.0559006327161899e-01 7.5613258856438037e-01
21 5.0705834349462331e-01 5.6563606920657128e-01 -1.1618762247785586e+00
22 -2.8713969353176505e-01 -1.3207924257384354e-01 5.8092858221716182e-01
23 -2.8635179770885089e-01 -3.0768005507572388e-01 5.5725013443463101e-01
24 8.9526815583228531e-02 1.7085267386261080e+00 -3.1637922752625725e-01
25 1.3221275453613066e-01 -6.8367421676295925e-01 2.4606100899682085e-01
26 -2.4566560537364829e-01 -9.4805075799955063e-01 8.5189439084190730e-02
27 -8.6309787765015977e-01 1.6208482668327251e+00 -9.3002361778513165e-01
28 5.6908530015070713e-01 -9.0863521385805213e-01 5.3409478726214277e-01
29 4.2151929760224643e-01 -7.9119072040766358e-01 4.4262080871675447e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 -5.3341524273838670e-01 7.8884674939725091e-02 2.0952884187592027e-01
2 2.2053862671009264e-01 -2.7717619362233042e-01 -1.2890890936582325e-01
3 -3.4739178886093409e-02 -9.3306643617397569e-03 1.9998343085423885e-02
4 1.6460700475024034e-01 2.8228421828984558e-02 -7.9107215740923997e-02
5 1.6216701187759877e-01 7.5963404417154726e-02 -3.7489825158728236e-02
6 5.6614970689446376e-01 4.1846264904575808e-01 -6.7991524653327151e-01
7 -3.3981435908481461e-01 -4.0051061086052664e-01 4.0255950152039277e-01
8 -1.4132007772975100e-01 -6.2017341508474122e-01 3.3987971621673863e-01
9 1.8228775562277319e-01 3.2293964093791572e-01 5.3169053903539536e-02
10 -5.1717127183107316e-02 1.1112616730977573e-01 -1.4538101134574682e-02
11 -8.4643572966643127e-02 1.5200466657141215e-01 -3.9845494278253207e-02
12 4.6038275088773778e-01 -4.2553018369271028e-01 3.4320674023104583e-02
13 -1.5687586888416111e-01 1.1537899385275338e-01 2.7071393350961193e-02
14 -1.7381133625143649e-01 1.3594429135543404e-01 1.0223314006551567e-02
15 -1.3889297621381996e-01 8.5403895543124345e-02 -1.3812667490434579e-02
16 -3.4014003160232759e-01 4.3491574681114664e-01 5.3550096704789363e-01
17 1.3108396775726161e-01 -4.1558591174484305e-01 -7.9430457925084896e-01
18 7.6157630236804819e-01 1.5643765431579519e+00 -1.4166351052972370e+00
19 -2.8208991751960732e-01 -7.8944028837125158e-01 7.8110106092889642e-01
20 -4.0882363546770967e-01 -7.0874851093129665e-01 7.5398203566194200e-01
21 5.0733201140702333e-01 5.5693234394333690e-01 -1.1569217174451907e+00
22 -2.8680524489422227e-01 -1.2779625227872668e-01 5.7878726247278034e-01
23 -2.8648626378267200e-01 -3.0412446280189631e-01 5.5486674848935513e-01
24 9.0753920598062088e-02 1.7037291068699667e+00 -3.1469859811934520e-01
25 1.3105114795772563e-01 -6.8157888628951457e-01 2.4471165738173106e-01
26 -2.4577186819945190e-01 -9.4557474632785432e-01 8.4302506574447683e-02
27 -8.6411178235841868e-01 1.6207327144466275e+00 -9.2534662609109775e-01
28 5.6960687175236380e-01 -9.0819316709272491e-01 5.3155039440194063e-01
29 4.2192140517923227e-01 -7.9125996757091022e-01 4.3997061496410916e-01
...

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