ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

now also test for global scalars and vectors and t_target for thermostats

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-08-09 01:48:12 -04:00
parent b1e9b6d3fc
commit a27a03bc1a
12 changed files with 440 additions and 242 deletions
Download Patch File Download Diff File Expand all files Collapse all files

198
unittest/force-styles/test_fix_timestep.cpp
View File

@ -36,6 +36,7 @@
#include "pair.h" #include "pair.h"
#include "universe.h" #include "universe.h"
#include "utils.h" #include "utils.h"
#include "variable.h"
#include <cctype> #include <cctype>
#include <cstdio> #include <cstdio>
@ -138,9 +139,9 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool use
command("timestep 0.25"); command("timestep 0.25");
command("run 0 post no"); command("run 0 post no");
command("thermo 2"); command("thermo 2");
command("run 4 post no"); command("run 4 post no start 0 stop 8");
command("write_restart " + cfg.basename + ".restart"); command("write_restart " + cfg.basename + ".restart");
command("run 4 post no"); command("run 4 post no start 0 stop 8");
return lmp; return lmp;
} }
@ -166,7 +167,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
command(post_command); command(post_command);
command("thermo 2"); command("thermo 2");
command("run 4 post no"); command("run 4 post no start 0 stop 8");
} }
// re-generate yaml file with current settings. // re-generate yaml file with current settings.
@ -233,7 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
int ifix = lmp->modify->find_fix("test"); int ifix = lmp->modify->find_fix("test");
if (ifix < 0) { if (ifix < 0) {
std::cerr << "WARNING: no fix defined with fix ID 'test'\n"; std::cerr << "ERROR: no fix defined with fix ID 'test'\n";
exit(1);
} else { } else {
Fix *fix = lmp->modify->fix[ifix]; Fix *fix = lmp->modify->fix[ifix];
@ -318,17 +320,57 @@ TEST(FixTimestep, plain)
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, 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); EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << "run_pos, normal_run, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;
auto v = lmp->atom->v; auto v = lmp->atom->v;
const std::vector<coord_t> &v_ref = test_config.run_vel; const std::vector<coord_t> &v_ref = test_config.run_vel;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size()); ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) { 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][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][1], v_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon); EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << "run_vel, normal_run, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;
int 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];
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);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)fix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
double t_ref = atof(lmp->input->variable->retrieve("t_target"));
double t_target = *ptr;
EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
}
}
if (print_stats && stats.has_data())
std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, false, false); restart_lammps(lmp, test_config, false, false);
@ -346,6 +388,7 @@ TEST(FixTimestep, plain)
if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl;
v = lmp->atom->v; v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size()); ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) { 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][0], v_ref[tag[i]].x, epsilon);
@ -354,6 +397,32 @@ TEST(FixTimestep, plain)
} }
if (print_stats) std::cerr << "run_vel, restart, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_vel, restart, 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];
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, restart, verlet: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false); restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
@ -370,6 +439,7 @@ TEST(FixTimestep, plain)
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
v = lmp->atom->v; v = lmp->atom->v;
stats.reset();
ASSERT_EQ(nlocal + 1, v_ref.size()); ASSERT_EQ(nlocal + 1, v_ref.size());
for (int i = 0; i < nlocal; ++i) { 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][0], v_ref[tag[i]].x, epsilon);
@ -378,6 +448,32 @@ TEST(FixTimestep, plain)
} }
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl; 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];
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 (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config); cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
@ -397,7 +493,7 @@ TEST(FixTimestep, plain)
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, 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); 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; if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
v = lmp->atom->v; v = lmp->atom->v;
ASSERT_EQ(nlocal + 1, v_ref.size()); ASSERT_EQ(nlocal + 1, v_ref.size());
@ -406,7 +502,33 @@ TEST(FixTimestep, plain)
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, 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); EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << "run_vel, normal_run, respa: " << stats << std::endl; if (print_stats) std::cerr << "run_vel, normal run, 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];
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, normal run, verlet: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, false, false); restart_lammps(lmp, test_config, false, false);
@ -432,6 +554,32 @@ TEST(FixTimestep, plain)
} }
if (print_stats) std::cerr << "run_vel, restart, respa: " << stats << std::endl; if (print_stats) std::cerr << "run_vel, restart, 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];
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, restart, respa: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false); restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
@ -456,6 +604,32 @@ TEST(FixTimestep, plain)
} }
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl; 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];
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, respa: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config); cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
@ -506,7 +680,7 @@ TEST(FixTimestep, omp)
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, 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); EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << "run_pos, normal_run, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;
auto v = lmp->atom->v; auto v = lmp->atom->v;
const std::vector<coord_t> &v_ref = test_config.run_vel; const std::vector<coord_t> &v_ref = test_config.run_vel;
@ -516,7 +690,7 @@ TEST(FixTimestep, omp)
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, 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); EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << "run_vel, normal_run, verlet: " << stats << std::endl; if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, false, false); restart_lammps(lmp, test_config, false, false);
@ -585,7 +759,7 @@ TEST(FixTimestep, omp)
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, 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); 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; if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
v = lmp->atom->v; v = lmp->atom->v;
ASSERT_EQ(nlocal + 1, v_ref.size()); ASSERT_EQ(nlocal + 1, v_ref.size());
@ -594,7 +768,7 @@ TEST(FixTimestep, omp)
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, 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); EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
} }
if (print_stats) std::cerr << "run_vel, normal_run, respa: " << stats << std::endl; if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, false, false); restart_lammps(lmp, test_config, false, false);

7
unittest/force-styles/tests/fix-timestep-nph.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:49:00 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 2e-13 epsilon: 2e-13
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -10,9 +10,12 @@ prerequisites: ! |
fix npt fix npt
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solute nph aniso 1.0 1.0 100.0 ptemp 100.0 fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target}
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 157.324084394267
global_vector: ! |-
24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05
run_pos: ! |2 run_pos: ! |2
1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01 1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01
2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01 2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01

101
unittest/force-styles/tests/fix-timestep-npt_aniso.yaml
View File

@ -1,7 +1,7 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:45:33 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 2e-13 epsilon: 2.0e-12
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/cut pair lj/cut
@ -10,57 +10,60 @@ prerequisites: ! |
fix npt fix npt
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solute npt temp 100.0 100.0 1.0 aniso 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 345.94272531096
global_vector: ! |-
36 1.4169071684612364 5.535272658072402 28.041790581267264 0.7092219494722652 1.5085625157051055 25.324283894797038 0.05999167853358788 0.05989083890902479 0.12901288516737153 0.03317285042065857 0.03262291617990187 0.06072028985784939 0.3107637718613713 0.03125271560466454 4.715238613295154e-05 0.38649179579696186 0.08297552890440986 0.0013280929809349209 23.65177431493126 1.0999730912448284 5.57248341230912 4.19813759986284 0.22612036180611508 63.721705933349575 0.0046367391195358066 0.0046367391195358066 0.0046367391195358066 24.601474985996315 23.792557398963673 82.42581259514502 0.061755184956018845 0.0062105605842783925 9.370153764438838e-06 111.3153021112916 5.130673391827199 0.0013144112674949137
run_pos: ! |2 run_pos: ! |2
1 -3.4154960320553762e-01 2.5864620497532762e+00 -1.3432796772691802e-01 1 -3.8264014910366395e-01 2.6468430386928645e+00 -1.1358259312129881e-01
2 2.6083650868831576e-01 3.0786368466679512e+00 -8.7645586593262959e-01 2 2.3223700974986805e-01 3.1501681511950022e+00 -8.8939962892509250e-01
3 -7.8385371845351770e-01 1.2921492031632962e+00 -6.2833298300421347e-01 3 -8.3367736600678199e-01 1.3264780186508425e+00 -6.2955499777237023e-01
4 -1.6972632895916391e+00 1.5512922828719766e+00 -1.3082497324162672e+00 4 -1.7674636455024277e+00 1.5903329184353279e+00 -1.3418357475064342e+00
5 -9.9424398792095658e-01 9.7372944090074398e-01 4.8349089440133852e-01 5 -1.0489147214039205e+00 1.0002223845628357e+00 5.3387298642615200e-01
6 2.2178828575644527e-01 2.7604671070987230e-01 -1.3148408052153782e+00 6 1.9736817231336090e-01 2.8192906319194577e-01 -1.3564250527573822e+00
7 2.9694525796959681e-01 -9.5977824318271843e-03 -2.6609926600082643e+00 7 2.7035968518224962e-01 -4.1458715182365324e-03 -2.7533478230368269e+00
8 1.1581432518346269e+00 -4.9772922380132645e-01 -6.6017073681062399e-01 8 1.1502272637430115e+00 -5.0399512759851284e-01 -6.6657767643727261e-01
9 1.3747792192425061e+00 -2.5646882079416855e-01 3.4822457243057769e-01 9 1.3718413883040421e+00 -2.5832574678249642e-01 3.9010403557383633e-01
10 2.0591203780128673e+00 -1.4949883681449885e+00 -1.0097855378214593e+00 10 2.0700065311314262e+00 -1.5216247504588036e+00 -1.0290373665976791e+00
11 1.8021489507598769e+00 -2.0591669340472087e+00 -1.9971806701956218e+00 11 1.8098872952219072e+00 -2.0999637745137818e+00 -2.0635999744134095e+00
12 3.0639398406366478e+00 -5.0140372332212735e-01 -1.7101768141343676e+00 12 3.0991665102516066e+00 -5.0827198197907997e-01 -1.7640806579448851e+00
13 4.1478859466511402e+00 -9.2207910556300732e-01 -1.7293149107757149e+00 13 4.2066587149074426e+00 -9.3857810233864392e-01 -1.7840942167336094e+00
14 2.6494219589292118e+00 -4.2303200243283801e-01 -2.8362401779572153e+00 14 2.6759515465518486e+00 -4.2761832687729395e-01 -2.9425919042471707e+00
15 3.0292090996634968e+00 5.8557250697387886e-01 -1.2937695606692463e+00 15 3.0644522116999280e+00 6.0271520390200628e-01 -1.3287670336670825e+00
16 2.7095174274447782e+00 -2.4896932134427399e+00 5.4572023038723216e-02 16 2.7346276835974663e+00 -2.5388727410913496e+00 9.1946930468836285e-02
17 2.2517658181490798e+00 -2.1690434764456201e+00 1.3240641192435874e+00 17 2.2708321758330143e+00 -2.2142949998379819e+00 1.4105210386413010e+00
18 2.1640583339939283e+00 3.1416611624616610e+00 -3.7664448230434227e+00 18 2.1794740514532709e+00 3.2158859865955094e+00 -3.9194419327848404e+00
19 1.5372073175820899e+00 2.7406266495271634e+00 -4.5601456570381460e+00 19 1.5385903128665852e+00 2.8059246559312694e+00 -4.7513352933768029e+00
20 2.8138318753675460e+00 3.8329709288743530e+00 -4.2245166514105614e+00 20 2.8437934599371530e+00 3.9225839454966742e+00 -4.3995559711875991e+00
21 5.0388073805158236e+00 -4.2249829590506458e+00 -3.8809348531153205e+00 21 5.1185773921153395e+00 -4.3147357658479173e+00 -4.0394411715300267e+00
22 4.4803638726572395e+00 -4.3603195678504409e+00 -4.7966301167357992e+00 22 4.5476325364229648e+00 -4.4530848965129080e+00 -4.9991992787470867e+00
23 5.9019149391706858e+00 -3.7069439736666290e+00 -4.1636701269844041e+00 23 6.0010065252121372e+00 -3.7851655046004113e+00 -4.3357815394152937e+00
24 2.0912876747933886e+00 3.2809335212567632e+00 3.4752915440869376e+00 24 2.1050743441754260e+00 3.3582584749845896e+00 3.6707635261817320e+00
25 1.2930641927170834e+00 3.4094388878665729e+00 2.7739404542633288e+00 25 1.2889817862515160e+00 3.4896243035946117e+00 2.9356637378500672e+00
26 2.6233847835660207e+00 4.1743341203580400e+00 3.5381572936371217e+00 26 2.6490830088073487e+00 4.2715457024198269e+00 3.7366543472814548e+00
27 -2.0939426762084432e+00 -4.5163206964554377e+00 2.3406717261314824e+00 27 -2.1738468092909162e+00 -4.6125585283458737e+00 2.4815463136929843e+00
28 -2.9033001594188597e+00 -4.1684877951660102e+00 1.7683262773697273e+00 28 -3.0013226147256966e+00 -4.2569830492730576e+00 1.8816598597585177e+00
29 -1.4183113893825645e+00 -3.7307934326219661e+00 2.5120669532806907e+00 29 -1.4830908024080616e+00 -3.8095458399920190e+00 2.6611890019650328e+00
run_vel: ! |2 run_vel: ! |2
1 3.2607305579658414e-03 5.2283910924909999e-03 3.7189453458053088e-04 1 3.3117305291394013e-03 4.3156665228280978e-03 -7.7084708620121529e-04
2 -2.6099687606138575e-04 -1.5858139573932597e-04 1.3920577944194223e-03 2 -1.7789819326805535e-03 -1.3052072258705808e-03 3.3022634256815848e-03
3 -2.4950025007010289e-03 -3.9150758637536429e-03 -6.3281031821042994e-04 3 -2.0640159848478194e-03 -2.9699759000598020e-03 5.5392879577383229e-06
4 -2.0664320114504756e-04 -2.8504760613224408e-03 1.6734389441901390e-03 4 7.7998047376445691e-04 -3.0812198752673626e-03 2.8509136192942362e-03
5 -4.2824834817012233e-03 -3.9252449796855051e-03 -3.7914431052465717e-03 5 -4.1428543776131912e-03 -3.6385223461370014e-03 -5.8462973551689952e-03
6 -1.2591061258711877e-02 1.4385245865933177e-02 6.9915761704122800e-03 6 -1.0626553408330779e-02 1.2040577434471776e-02 3.5646126723420176e-03
7 4.0098078854369989e-05 -2.3446853910990373e-03 -1.2614639941631717e-02 7 -1.3032515506956909e-04 -1.5340555295840941e-03 -8.6132879737892114e-03
8 2.3965890345473821e-03 -6.0994175327269728e-04 1.2568091229152005e-02 8 2.0787989807421383e-03 -3.1543904630818741e-04 1.1755936166458321e-02
9 -7.7335302970379135e-04 8.6656138219381616e-04 9.8057603281344482e-04 9 -1.6040577561806835e-03 1.4749480835649854e-04 -2.5321819103773708e-03
10 1.0241999506509702e-02 -9.9094532829751558e-03 -5.6180123013999921e-03 10 9.2656425810588739e-03 -8.6264499339171498e-03 -5.3520586203460617e-03
11 -1.5225083896873166e-03 -3.4753336379362112e-04 1.6891254556377379e-03 11 -1.1965362264882086e-03 4.4097721195436937e-04 3.4566912950422320e-03
12 4.2691859395093464e-04 -1.8671590385837861e-04 -1.3110805884175487e-03 12 1.7581181514447641e-04 -2.6768830740611378e-04 -1.5120877019447641e-03
13 -8.2163511795904881e-04 2.3384239797411134e-03 -3.0513064093908516e-05 13 -1.8799040776129392e-03 2.7048735162129404e-03 9.9198423662933872e-05
14 2.2833004454906138e-03 -1.7705422123508389e-03 1.7117775385344322e-03 14 2.8955342550013889e-03 -1.7809564398167011e-03 3.8690325081093147e-03
15 6.5476273652761876e-05 -3.2896157292501842e-03 1.3424727328414407e-03 15 1.8303928593785574e-04 -4.3666879661390769e-03 7.3514082185750763e-04
16 4.3424814937849361e-03 -2.7213585718420478e-03 -1.1305727101324294e-02 16 2.5987668644668156e-03 -1.2734932981677274e-03 -7.6261947665517190e-03
17 -3.1348917067878955e-03 2.3832241031205839e-03 8.8113219185493499e-03 17 -2.0156838621095729e-03 1.6099202860238610e-03 5.5731574622651624e-03
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

101
unittest/force-styles/tests/fix-timestep-npt_iso.yaml
View File

@ -1,7 +1,7 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:43:00 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 2e-13 epsilon: 5e-13
prerequisites: ! | prerequisites: ! |
atom full atom full
pair lj/cut pair lj/cut
@ -10,57 +10,60 @@ prerequisites: ! |
fix npt fix npt
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solute npt temp 100.0 100.0 1.0 iso 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 355.507758570138
global_vector: ! |-
28 1.5022879903005122 5.739213839863476 30.052329231316403 0.7629459338213488 1.5941764634907691 27.31638633551105 0.0861113106289271 0.04571015401426136 0.2833836751500179 0.025611355097367474 -4.583523910384542e-05 0.36640323213196796 0.070456027473512 0.0008483160501625614 25.076996781099584 1.1405004195309425 5.97201899990778 4.858249992435143 0.2525142159414048 74.14118783909613 0.014508903295092213 140.1335709664285 0.056314193792873904 0.00508950564455678 -9.108409424326361e-06 100.04442731714707 3.699223879016102 0.0005362776262377365
run_pos: ! |2 run_pos: ! |2
1 -3.7094593720432023e-01 2.6302283909719417e+00 -1.4694442439367705e-01 1 -4.3233828634376081e-01 2.7212717040040957e+00 -1.3343422684195971e-01
2 2.4142413660196915e-01 3.1307543711304948e+00 -8.6861934700466925e-01 2 1.9940049539124693e-01 3.2387326293474548e+00 -8.7710628773735344e-01
3 -8.1967392483346213e-01 1.3165124054074067e+00 -6.2719033524328882e-01 3 -8.9425396844824245e-01 1.3678525631197278e+00 -6.2780876102152838e-01
4 -1.7478410559460515e+00 1.5791717074072356e+00 -1.2883146353323021e+00 4 -1.8529608626362064e+00 1.6377095040800178e+00 -1.3104498469622943e+00
5 -1.0335421572997472e+00 9.9250615405792075e-01 4.5413916765459028e-01 5 -1.1153561308373412e+00 1.0321415570473818e+00 4.8769935621667315e-01
6 2.0244875873222856e-01 2.8320692550423665e-01 -1.2912232939007158e+00 6 1.6465397789310732e-01 2.9402687287193885e-01 -1.3190531946706283e+00
7 2.7816663555579257e-01 -6.9793773345114829e-03 -2.6055989278033778e+00 7 2.3858831228482202e-01 3.8418745833901369e-04 -2.6661074499475550e+00
8 1.1531762940723391e+00 -5.0301376963433775e-01 -6.5864059903583616e-01 8 1.1418053653302636e+00 -5.1293054100897351e-01 -6.6407343754931247e-01
9 1.3734075235558549e+00 -2.5725002353234938e-01 3.2322083597245665e-01 9 1.3695079180967173e+00 -2.5967129510123677e-01 3.5082388088018313e-01
10 2.0674504782902101e+00 -1.5145462654073185e+00 -9.9779968086358561e-01 10 2.0841651555835394e+00 -1.5549449289000759e+00 -1.0101548128245534e+00
11 1.8073974297812327e+00 -2.0889726773096875e+00 -1.9582141463850258e+00 11 1.8187607958535921e+00 -2.1506257636282502e+00 -2.0022334107220709e+00
12 3.0893630768748288e+00 -5.0632203829452305e-01 -1.6786876166601310e+00 12 3.1421642870312851e+00 -5.1662904296617640e-01 -1.7143595011854922e+00
13 4.1902631172263689e+00 -9.3374432252245398e-01 -1.6975344441435878e+00 13 4.2782598852479108e+00 -9.5839105127489432e-01 -1.7339647770373077e+00
14 2.6681066246944631e+00 -4.2663659711670299e-01 -2.7740708599399468e+00 14 2.7075438123561977e+00 -4.3374692940116955e-01 -2.8446657407204867e+00
15 3.0541528467337873e+00 5.9790824481301819e-01 -1.2739703838588667e+00 15 3.1066349847430352e+00 6.2364686983798379e-01 -1.2974797299376339e+00
16 2.7296671914827098e+00 -2.5266546018888727e+00 3.4691957254462835e-02 16 2.7685803941448608e+00 -2.6016086933750797e+00 6.0431420636056998e-02
17 2.2638437129757332e+00 -2.2004140637030156e+00 1.2723501647905824e+00 17 2.2913384562844747e+00 -2.2676817792482744e+00 1.3290572105435103e+00
18 2.1750770839872331e+00 3.1949389704709379e+00 -3.6777614708230386e+00 18 2.1981057424989121e+00 3.3064471615837068e+00 -3.7794951002377060e+00
19 1.5381958462913090e+00 2.7874968804665237e+00 -4.4493243618583636e+00 19 1.5402618238375432e+00 2.8855942847023552e+00 -4.5764536628240755e+00
20 2.8352476291685829e+00 3.8972942216601592e+00 -4.1230567370733651e+00 20 2.8800055265121234e+00 4.0319201436521563e+00 -4.2394470749123476e+00
21 5.0958248898919596e+00 -4.2894065917724369e+00 -3.7890581393075538e+00 21 5.2149887472630230e+00 -4.4242425209921432e+00 -3.8944550522606045e+00
22 4.5284457469114194e+00 -4.4269055574849032e+00 -4.6792127852973353e+00 22 4.6289345558483674e+00 -4.5662672079548283e+00 -4.8139087680758692e+00
23 5.9727430025359123e+00 -3.7630905763149052e+00 -4.0639073469191231e+00 23 6.1207702547444143e+00 -3.8806030328586765e+00 -4.1783508071901823e+00
24 2.1011420240029945e+00 3.3364365700967102e+00 3.3619880270033278e+00 24 2.1217371407758474e+00 3.4526020958313364e+00 3.4919648234342588e+00
25 1.2901461957874085e+00 3.4669951466271094e+00 2.6801990565022944e+00 25 1.2840477222879239e+00 3.5874579535895599e+00 2.7877350526262745e+00
26 2.6417532000833006e+00 4.2441115845124386e+00 3.4231003219544611e+00 26 2.6801423087965031e+00 4.3901528557099638e+00 3.5550886041480450e+00
27 -2.1510560520983031e+00 -4.5853992128483032e+00 2.2590150811874512e+00 27 -2.2704202658808263e+00 -4.7299776160435103e+00 2.3526879819967945e+00
28 -2.9733640362124221e+00 -4.2320087696252431e+00 1.7026335200204592e+00 28 -3.1197941751722693e+00 -4.3649554734092337e+00 1.7779933532255559e+00
29 -1.4646140125801779e+00 -3.7873210928635519e+00 2.4256297441749162e+00 29 -1.5613842722249602e+00 -3.9056310867784596e+00 2.5247866972967543e+00
run_vel: ! |2 run_vel: ! |2
1 2.8804069122504504e-03 4.4786745316126491e-03 3.8493752898890023e-04 1 2.7385530199837082e-03 3.2122564691417464e-03 -6.6953222610899169e-04
2 -1.7275009891228813e-04 -3.1754412385698528e-04 9.6361098383386664e-04 2 -1.6392166110682366e-03 -1.5850852556671482e-03 2.5307828277358947e-03
3 -2.0988479230259751e-03 -3.1305372498515688e-03 -6.4663652616261242e-04 3 -1.4664014340718869e-03 -1.8036004072877006e-03 -9.5200795480101898e-05
4 5.9890396368084694e-05 -2.9148539681291105e-03 1.3749560932668017e-03 4 1.2456985194071607e-03 -3.2275042877520669e-03 2.3119707849345640e-03
5 -4.0548017952299611e-03 -3.7836947066158268e-03 -2.8848614592358228e-03 5 -3.7909639098190509e-03 -3.4267671983739595e-03 -4.2375166411275384e-03
6 -1.1937480519319138e-02 1.4169005211739201e-02 1.0212152847868135e-02 6 -9.7243691704123839e-03 1.1741902363596639e-02 8.1898701511743128e-03
7 1.3468227023769267e-04 -2.7324193855772943e-03 -1.4731359829478005e-02 7 -2.4736306137370748e-06 -2.0845238575534675e-03 -1.1703597216105543e-02
8 2.5936535977947642e-03 -1.1838491730745988e-03 1.1411317313123795e-02 8 2.3798662098946529e-03 -1.1733114790202521e-03 1.0054265362413420e-02
9 -4.0859413496805737e-04 1.1941233882074200e-03 2.4800602559809470e-03 9 -1.0328898147840117e-03 6.5211271483393959e-04 -7.9612450472633882e-05
10 9.1621436209821765e-03 -8.4649837337379286e-03 -5.1630762704066675e-03 10 7.7446487030268006e-03 -6.5042610638642003e-03 -4.6781647687532801e-03
11 -1.5380450306372762e-03 -3.6245459146656909e-04 1.0970785179869416e-03 11 -1.2365182352272099e-03 4.0778520911362336e-04 2.3873431558623357e-03
12 4.7009785988860487e-04 -1.7852474654915840e-04 -1.0041105195321238e-03 12 2.7177103686347920e-04 -2.5030954480805966e-04 -9.8456292574768556e-04
13 -1.3676374308644679e-03 2.4251868390180345e-03 -1.4863081641866761e-04 13 -2.8483449255155857e-03 2.8968279365949902e-03 -1.0520657906192171e-04
14 2.1647711789067130e-03 -1.7677965875888299e-03 8.2070745763941990e-04 14 2.7088269589421923e-03 -1.8014670549722017e-03 2.2720799558333836e-03
15 1.2143346629420879e-04 -3.5692165092067649e-03 1.3838502390075150e-03 15 2.6924557975637674e-04 -4.9111774697057032e-03 8.2554496978797713e-04
16 4.8510041880244327e-03 -3.0509429428232072e-03 -1.3056972915983000e-02 16 3.3018162108464969e-03 -1.7163562981311075e-03 -1.0171961490815873e-02
17 -3.5702945874553139e-03 2.6477278536451991e-03 1.0238731838759686e-02 17 -2.6360420053724103e-03 1.9783485766649267e-03 7.6901237722071976e-03
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

99
unittest/force-styles/tests/fix-timestep-npt_tri.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:47:04 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 5e-12 epsilon: 5e-12
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -11,57 +11,60 @@ prerequisites: ! |
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
change_box all triclinic change_box all triclinic
fix move solute npt temp 100.0 100.0 1.0 tri 1.0 1.0 100.0 fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 354.174797856098
global_vector: ! |-
48 1.3901404465408471 5.463126417846173 27.522868094744837 0.6808509272696268 1.432899560678195 24.73621155835892 0.059175794171946315 0.058864829843401814 0.12700748296200176 0.02134537927441898 -0.006866713927713234 -0.03517153788806217 0.03214843910942283 0.03135716661218002 0.05847613666451851 0.010015733944968137 -0.004026286211139594 -0.020364872327366976 0.32458573874717506 0.03420953094338522 0.00010301961702814269 0.40071682483624077 0.09021935542363528 0.0016272628807846479 23.20496983817849 1.0856361420490914 5.469362788109317 3.86897924261614 0.20400675418492722 60.79661790199697 0.004555933286932949 0.004555933286932949 0.004555933286932949 0.0 0.0 0.0 23.105498800354294 21.982100664555755 76.44567329133054 2.242648057096569 0.36241390540377744 9.27169098501188 0.06450189547628359 0.006798140909455242 2.0472127318975922e-05 119.66012864844495 6.065599766319885 0.0019732846899264155
run_pos: ! |2 run_pos: ! |2
1 -6.0733507575023804e-01 2.6998452647745372e+00 -1.3462682443607576e-01 1 -8.2271095985417642e-01 2.8289040859356991e+00 -1.1444756137720979e-01
2 -1.2623036068472260e-02 3.1821199819816561e+00 -8.7638543956682113e-01 2 -2.2035635832079414e-01 3.3160751622563218e+00 -8.8905665482321261e-01
3 -1.0194781413018150e+00 1.3992686459259529e+00 -6.2838144293555231e-01 3 -1.2238603220542110e+00 1.4989718911440786e+00 -6.2960577288309949e-01
4 -1.9353673151282171e+00 1.6493568343041032e+00 -1.3077253460074338e+00 4 -2.1611221536569811e+00 1.7480881759848010e+00 -1.3403837766858420e+00
5 -1.2275613781460679e+00 1.0957956716624286e+00 4.8272577671981587e-01 5 -1.4356691651007525e+00 1.1969702774741524e+00 5.3174391336542293e-01
6 1.1474863645116073e-02 3.7433196678251068e-01 -1.3143017472045200e+00 6 -1.5108221335914251e-01 4.4052153861184706e-01 -1.3548809313045158e+00
7 9.7823971619040329e-02 7.1407060501841535e-02 -2.6593096947419257e+00 7 -5.9343459000764653e-02 1.2678140836872487e-01 -2.7489180271273321e+00
8 9.6160942098071356e-01 -3.9083019314079515e-01 -6.6030370573179020e-01 8 8.2373588231584893e-01 -3.3113650682317708e-01 -6.6671329415243719e-01
9 1.1682973629947373e+00 -1.3570629509524856e-01 3.4747724945011527e-01 9 1.0285358664778927e+00 -6.3178215420583328e-02 3.8810870422627808e-01
10 1.8842300486163293e+00 -1.3911155060016975e+00 -1.0092500838826917e+00 10 1.7789213377484181e+00 -1.3532218104220428e+00 -1.0278171354490055e+00
11 1.6445651732664421e+00 -1.9687786796271345e+00 -1.9960515508003072e+00 11 1.5477736014686165e+00 -1.9530744276614485e+00 -2.0605735545184318e+00
12 2.8709524614282618e+00 -4.0777466574795174e-01 -1.7093546639727313e+00 12 2.7783142187942573e+00 -3.5681522115235254e-01 -1.7618063829238526e+00
13 3.9637378925985196e+00 -8.2844897044935895e-01 -1.7283629119394988e+00 13 3.8999744941062673e+00 -7.8691757348410274e-01 -1.7815725217013947e+00
14 2.4594121578546702e+00 -3.4445241085498068e-01 -2.8345312807189087e+00 14 2.3605564873379432e+00 -3.0049710242015149e-01 -2.9379309538662390e+00
15 2.8107746567833587e+00 6.8410763321026646e-01 -1.2932662596311424e+00 15 2.7016025982848415e+00 7.6160196277114700e-01 -1.3273631127257124e+00
16 2.5521623849860369e+00 -2.3715314757932440e+00 5.4441360665677507e-02 16 2.4717220178567558e+00 -2.3468671157596894e+00 9.1129832810088018e-02
17 2.0827988459475417e+00 -2.0347137954217418e+00 1.3223399973130689e+00 17 1.9885567143510166e+00 -1.9964324174322527e+00 1.4061647002816908e+00
18 1.9005292584417806e+00 3.2064244841722234e+00 -3.7639822284807254e+00 18 1.7437183504864624e+00 3.3191498740328864e+00 -3.9127655905861678e+00
19 1.2859474508368658e+00 2.7949782744317444e+00 -4.5570683272788575e+00 19 1.1235512691983933e+00 2.8925305004060426e+00 -4.7429923420674971e+00
20 2.5369647656568155e+00 3.8913668666876662e+00 -4.2216992721942495e+00 20 2.3860672377151531e+00 4.0152665693893148e+00 -4.3919177720148843e+00
21 4.9354457087810228e+00 -4.1588824677090841e+00 -3.8783835840191818e+00 21 4.9453770477508119e+00 -4.2062128928889155e+00 -4.0325244237288675e+00
22 4.3839727510013375e+00 -4.3063582371289186e+00 -4.7933696256207483e+00 22 4.3864597623851278e+00 -4.3641236143384550e+00 -4.9903597585314996e+00
23 5.7881895205370526e+00 -3.6448090983223418e+00 -4.1608998744669039e+00 23 5.8105852095737784e+00 -3.6832694508636497e+00 -4.3282711054755429e+00
24 1.7942874281084169e+00 3.4420605206618236e+00 3.4721452870035048e+00 24 1.6113221591166269e+00 3.6172003657621623e+00 3.6622337059457593e+00
25 9.9645526117363481e-01 3.5611780562485551e+00 2.7713374058822371e+00 25 7.9642706990481837e-01 3.7333401645409854e+00 2.9286066111857547e+00
26 2.3064865938085024e+00 4.3359510917431185e+00 3.5349623459296531e+00 26 2.1223957638352413e+00 4.5309037460235295e+00 3.7279925218535261e+00
27 -2.2149562185803084e+00 -4.3672714515449975e+00 2.3384042519684751e+00 27 -2.3762434607634804e+00 -4.3698568738308285e+00 2.4753989625747312e+00
28 -3.0292419096358016e+00 -4.0271939729558017e+00 1.7665020947806944e+00 28 -3.2113212683802930e+00 -4.0269614699099696e+00 1.8767143168008165e+00
29 -1.5573717751080096e+00 -3.5797673323189239e+00 2.5096667305124960e+00 29 -1.7154699038294128e+00 -3.5639796658377056e+00 2.6546817559911258e+00
run_vel: ! |2 run_vel: ! |2
1 3.3363266020826551e-03 5.3141368658139697e-03 4.4891639478794886e-04 1 3.4379305599169844e-03 4.4303982887116036e-03 -6.5575090200992549e-04
2 9.6938132949461457e-05 2.2255147199593724e-04 1.1449926599235269e-03 2 -1.1857500286034856e-03 -6.4830194142741920e-04 2.8991421024851778e-03
3 -2.5274172127725588e-03 -4.1697079491995687e-03 -7.5746611043947152e-04 3 -2.1154260546112497e-03 -3.3682136360151430e-03 -1.9294633718208677e-04
4 -2.2430290294594269e-04 -2.9420968814190163e-03 1.6274014251028252e-03 4 7.6092841426322790e-04 -3.2320184833153956e-03 2.7687800582063332e-03
5 -4.3688659359736272e-03 -4.1844759108279140e-03 -3.6890734661678992e-03 5 -4.2732628342744957e-03 -4.1024661501998941e-03 -5.6627078010461117e-03
6 -1.2454053020448932e-02 1.4320488099081265e-02 7.0393151545418559e-03 6 -1.0456549709936754e-02 1.1983105787743460e-02 3.6784105742361638e-03
7 -4.1076360831802538e-05 -2.2359725847631881e-03 -1.2568751633708717e-02 7 -2.6132479696988121e-04 -1.3704375278698535e-03 -8.5781100824109287e-03
8 2.9301695042656868e-03 -1.2436246015064874e-03 1.2320843164306839e-02 8 2.8751673617313503e-03 -1.2411443046752859e-03 1.1404387868407946e-02
9 -7.1144999092088816e-04 7.5434711373546608e-04 9.4616813652249280e-04 9 -1.4768312187112003e-03 -7.1556281131933587e-05 -2.5861880084100675e-03
10 9.3756518593176279e-03 -9.2240655599284127e-03 -5.3333038950149530e-03 10 7.9726344243349050e-03 -7.6603150802256759e-03 -4.9260913574675621e-03
11 -1.6137954462361612e-03 -2.7388422041161768e-04 1.7533082396139355e-03 11 -1.3701886309654468e-03 5.8427841384912200e-04 3.5680693565126702e-03
12 5.4623985386149454e-04 -9.7821199398174659e-05 -1.3865875944811695e-03 12 3.8071638085887614e-04 -1.2274982267917827e-04 -1.6378029597235305e-03
13 -9.6612956259224420e-04 2.6035924780589454e-03 8.1344301770736111e-05 13 -2.1573898217946193e-03 3.1719111017936398e-03 2.9806487190873061e-04
14 2.2037334418152869e-03 -1.7090701628711482e-03 1.6666200703118420e-03 14 2.7537600422888457e-03 -1.6565936767524096e-03 3.7884151775862789e-03
15 2.5580359145997592e-04 -3.4644148040272643e-03 1.2649844488339247e-03 15 5.5156122958171854e-04 -4.6689017429546913e-03 5.9598028358420622e-04
16 4.1134194081422788e-03 -2.5287748003583318e-03 -1.0915770169621402e-02 16 2.2455587308391760e-03 -9.7951134916580778e-04 -7.0867451131982279e-03
17 -2.9732075248867906e-03 2.2347955445824541e-03 8.5628221173953134e-03 17 -1.7750442749204370e-03 1.3834451904214627e-03 5.2407088936868079e-03
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

4
unittest/force-styles/tests/fix-timestep-nve.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:25:04 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 1e-14 epsilon: 1e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -10,7 +10,7 @@ prerequisites: ! |
fix nve fix nve
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solute nve fix test solute nve
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
run_pos: ! |2 run_pos: ! |2

75
unittest/force-styles/tests/fix-timestep-nvt.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:24:46 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 5e-14 epsilon: 5e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -10,27 +10,30 @@ prerequisites: ! |
fix nvt fix nvt
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solute nvt temp 100.0 100.0 1.0 fix test solute nvt temp 50.0 ${t_target} 1.0
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 179.044574049801
global_vector: ! |-
12 2.6078478664321323 6.6637863198036085 40.18997747326029 1.5710404554535708 2.608163698906253 36.50529847474164 24.87519721322226 1.3242320822082072 7.986579250771192 11.771424504546436 0.6759004554293375 132.41124054362388
run_pos: ! |2 run_pos: ! |2
1 -2.7493102802916941e-01 2.4824254326120014e+00 -1.6936944364428078e-01 1 -2.7533706550557452e-01 2.4816765056530432e+00 -1.6955488715674966e-01
2 3.0632016032641729e-01 2.9568481112703688e+00 -8.5550381834140432e-01 2 3.0587429802439370e-01 2.9562473812129353e+00 -8.5576169644815669e-01
3 -6.9943531487275024e-01 1.2369851266204996e+00 -6.2525595852317573e-01 3 -6.9899802604006089e-01 1.2374267349968160e+00 -6.2503109223349906e-01
4 -1.5796314722854703e+00 1.4874148644803031e+00 -1.2516452357321528e+00 4 -1.5794050556091421e+00 1.4877793443357135e+00 -1.2512474023529847e+00
5 -9.0140358790560859e-01 9.3097692593117620e-01 4.0086800922384946e-01 5 -9.0086884050680227e-01 9.3129920701506963e-01 4.0097284244641557e-01
6 2.6991558261851339e-01 2.5684734417713079e-01 -1.2558451110114019e+00 6 2.7169065953530697e-01 2.5463791319325813e-01 -1.2578815327727202e+00
7 3.4087172856387143e-01 -1.6371381519117933e-02 -2.4984496474664764e+00 7 3.4083174052567905e-01 -1.5818874114381182e-02 -2.4958992368026638e+00
8 1.1695962302442857e+00 -4.8638889779434130e-01 -6.5619345535619011e-01 8 1.1691914710024363e+00 -4.8616676509739082e-01 -6.5769784931181707e-01
9 1.3789799319786762e+00 -2.5337026416167474e-01 2.7638726343136427e-01 9 1.3788276689117878e+00 -2.5327930422644596e-01 2.7574959850777531e-01
10 2.0356424043664969e+00 -1.4451968980517864e+00 -9.7563960190617194e-01 10 2.0343577205529053e+00 -1.4439793624338155e+00 -9.7500686448077312e-01
11 1.7902686673362953e+00 -1.9898249406177788e+00 -1.8868238199325260e+00 11 1.7904882524537262e+00 -1.9895535057086842e+00 -1.8864900440618644e+00
12 3.0047863375063213e+00 -4.8973209786048266e-01 -1.6211863956282910e+00 12 3.0046058738997079e+00 -4.8966451307440667e-01 -1.6209544128676834e+00
13 4.0485199212382019e+00 -8.9627778380663692e-01 -1.6393001447882565e+00 13 4.0480593934940616e+00 -8.9680991126610443e-01 -1.6392020283809987e+00
14 2.6050570723710167e+00 -4.1335127005105476e-01 -2.6598287770121267e+00 14 2.6049301292089839e+00 -4.1276747357827598e-01 -2.6593318550912826e+00
15 2.9721988289068690e+00 5.5840544989434393e-01 -1.2385952250417629e+00 15 2.9726453384138738e+00 5.5891304096235317e-01 -1.2391210206060070e+00
16 2.6639418752263326e+00 -2.4045990086495088e+00 2.9592354742819099e-03 16 2.6630669022449776e+00 -2.4039335554136221e+00 5.0416130313600069e-03
17 2.2226987449005708e+00 -2.0956298210989512e+00 1.1742885854219796e+00 17 2.2232648974009139e+00 -2.0961265948667585e+00 1.1724421348698968e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
@ -44,23 +47,23 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2 run_vel: ! |2
1 2.3610571456122069e-03 4.9632807284546217e-03 1.5182925056342982e-03 1 2.2445245892340204e-03 4.7487128057862333e-03 1.4619837116168558e-03
2 1.1242572201689892e-03 6.4206905556057317e-04 -1.1952048787324282e-03 2 1.0084343669975041e-03 5.0910517593348169e-04 -1.2130640873815998e-03
3 -2.2672819929972039e-03 -4.3114997687671479e-03 -1.1883374347113741e-03 3 -2.1332993620688614e-03 -4.1976038598038013e-03 -1.1500640424157180e-03
4 -9.7710114971009325e-04 -1.7785908464836829e-03 5.1165444868168778e-04 4 -9.0914140305486067e-04 -1.6657262973604407e-03 5.7706442665965028e-04
5 -3.1689756098174969e-03 -3.2277879828214832e-03 -8.9381344603283472e-04 5 -2.9876609372791168e-03 -3.0898426011784779e-03 -8.4983278561836671e-04
6 -1.2067414323208374e-02 1.3902430090190427e-02 1.0161065468590479e-02 6 -1.1642521019219840e-02 1.3413525639904585e-02 1.0012151348346461e-02
7 3.0857276685131440e-04 -2.8205839373198578e-03 -1.4811527813834862e-02 7 3.1005543214680976e-04 -2.7346169654281932e-03 -1.4413122485370886e-02
8 2.2850834068462987e-03 -8.2435535008067791e-04 1.0538267259307416e-02 8 2.2245228374731451e-03 -7.9091096104313562e-04 1.0135858951800634e-02
9 2.2388209501080709e-04 1.7126627054093540e-03 4.4297342664575291e-03 9 1.7189590480927016e-04 1.6845245782079782e-03 4.1534191670077811e-03
10 8.8757406226455376e-03 -9.0789430498617648e-03 -4.5918186640147070e-03 10 8.5121745566863766e-03 -8.7346855078607316e-03 -4.3800984803573969e-03
11 -1.4078350043491355e-03 -8.4968260279223023e-04 -1.2765829409925751e-04 11 -1.3335051232305493e-03 -7.7237515380443127e-04 -5.4565216746953329e-05
12 4.7789988444392559e-04 3.0017539102825262e-05 -6.7818323218428000e-04 12 4.2899626839791724e-04 4.6841613980800779e-05 -6.1525975022844355e-04
13 4.4290096293629176e-06 1.0702695589394910e-03 -8.3649905816671330e-05 13 -8.3680907320041363e-05 9.4072078037905861e-04 -6.2407932088723764e-05
14 1.1195523111178962e-03 -9.4957507212095420e-04 -4.0777196314025789e-04 14 1.0666205750833010e-03 -8.2058579946006746e-04 -3.0797564752046763e-04
15 3.3117305332417833e-04 -1.1531325775770900e-03 1.2860369111273625e-03 15 4.1266996231999491e-04 -1.0317748843708570e-03 1.1581398427390108e-03
16 5.5132399602125237e-03 -3.7992476276031109e-03 -1.3669257653309463e-02 16 5.3543911842249816e-03 -3.6749380283757137e-03 -1.3337362875836556e-02
17 -3.9114475710232176e-03 2.7910981337770681e-03 1.0793123735164658e-02 17 -3.8194156813072598e-03 2.7053464452988559e-03 1.0470720353395307e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

6
unittest/force-styles/tests/fix-timestep-rigid-group.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 23:12:24 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 2.5e-13 epsilon: 2.5e-13
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -10,9 +10,11 @@ prerequisites: ! |
fix rigid fix rigid
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move all rigid group 2 solute solvent variable t_target delete
fix test all rigid group 2 solute solvent
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 15.7115214231781
run_pos: ! |2 run_pos: ! |2
1 -2.7899546863891622e-01 2.4731857340328216e+00 -1.7290667740241872e-01 1 -2.7899546863891622e-01 2.4731857340328216e+00 -1.7290667740241872e-01
2 3.0296221610264007e-01 2.9517129916957545e+00 -8.5798904387772823e-01 2 3.0296221610264007e-01 2.9517129916957545e+00 -8.5798904387772823e-01

6
unittest/force-styles/tests/fix-timestep-rigid-molecule.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 23:12:30 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 2.5e-13 epsilon: 2.5e-13
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -10,9 +10,11 @@ prerequisites: ! |
fix rigid fix rigid
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solvent rigid molecule variable t_target delete
fix test solvent rigid molecule
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 18.3405601674144
run_pos: ! |2 run_pos: ! |2
1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01

6
unittest/force-styles/tests/fix-timestep-rigid-single.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 23:10:24 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 2.5e-13 epsilon: 2.5e-13
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -10,9 +10,11 @@ prerequisites: ! |
fix rigid fix rigid
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move solute rigid single variable t_target delete
fix test solute rigid single
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 4.53142303857031
run_pos: ! |2 run_pos: ! |2
1 -2.7899546859693181e-01 2.4731857340428789e+00 -1.7290667720876129e-01 1 -2.7899546859693181e-01 2.4731857340428789e+00 -1.7290667720876129e-01
2 3.0296221616793595e-01 2.9517129917211555e+00 -8.5798904365355089e-01 2 3.0296221616793595e-01 2.9517129917211555e+00 -8.5798904365355089e-01

6
unittest/force-styles/tests/fix-timestep-setforce-const.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:51:03 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 1e-14 epsilon: 1e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -11,9 +11,11 @@ prerequisites: ! |
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix move all nve fix move all nve
fix foce solute setforce 0.0 NULL 0.1 fix test solute setforce 0.0 NULL 0.1
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_vector: ! |-
3 0.031196595768662405 0.027176378299685666 -0.018248127488959653
run_pos: ! |2 run_pos: ! |2
1 -2.7837948059450057e-01 2.4915057595127261e+00 -1.7244621851040967e-01 1 -2.7837948059450057e-01 2.4915057595127261e+00 -1.7244621851040967e-01
2 3.0739674554684748e-01 2.9612812082059410e+00 -8.4971536723424157e-01 2 3.0739674554684748e-01 2.9612812082059410e+00 -8.4971536723424157e-01

73
unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml
View File

@ -1,6 +1,6 @@
--- ---
lammps_version: 21 Jul 2020 lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:26:58 202 date_generated: Sun Aug 9 01:35:09 202
epsilon: 1e-14 epsilon: 1e-14
prerequisites: ! | prerequisites: ! |
atom full atom full
@ -11,27 +11,28 @@ prerequisites: ! |
pre_commands: ! "" pre_commands: ! ""
post_commands: ! | post_commands: ! |
fix all solute nve fix all solute nve
fix temp solute temp/berendsen 100 100 1.0 fix test solute temp/berendsen 50.0 ${t_target} 1.0
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 140.500399901528
run_pos: ! |2 run_pos: ! |2
1 -2.7299712042688801e-01 2.4863327244969162e+00 -1.6825322890223285e-01 1 -2.7309636642471763e-01 2.4861645745691683e+00 -1.6828848361402490e-01
2 3.0768354881768428e-01 2.9582888277573933e+00 -8.5554675917621203e-01 2 3.0754156828804369e-01 2.9580811430810168e+00 -8.5566344544442696e-01
3 -7.0134274279307762e-01 1.2338813000987501e+00 -6.2635635564474157e-01 3 -7.0122770940380430e-01 1.2339445479551032e+00 -6.2630377656128777e-01
4 -1.5805114225637378e+00 1.4858983105538217e+00 -1.2521679392394305e+00 4 -1.5804472514360892e+00 1.4859973441832681e+00 -1.2520124052982806e+00
5 -9.0388442958301563e-01 9.2886943816237733e-01 4.0026136237945020e-01 5 -9.0374947361394331e-01 9.2892484821615950e-01 4.0028294365544248e-01
6 2.6017222438606341e-01 2.6857512023110941e-01 -1.2450111024569899e+00 6 2.6054522561991372e-01 2.6809488486741462e-01 -1.2454390553490415e+00
7 3.4114239073623842e-01 -1.9106751870232884e-02 -2.5121902691029758e+00 7 3.4113678304929385e-01 -1.8979558589829474e-02 -2.5116522993743571e+00
8 1.1717079505026047e+00 -4.8731190394871121e-01 -6.4790588471720678e-01 8 1.1716199786283663e+00 -4.8725335288759802e-01 -6.4822281049325703e-01
9 1.3793167684238663e+00 -2.5277311337563035e-01 2.7949057295859575e-01 9 1.3792620285766666e+00 -2.5270770981342516e-01 2.7933353973879949e-01
10 2.0425691149494294e+00 -1.4521320569174645e+00 -9.7904807922750559e-01 10 2.0422906283128670e+00 -1.4518843639641870e+00 -9.7890931987345720e-01
11 1.7891948182892736e+00 -1.9907161084660929e+00 -1.8874961730979010e+00 11 1.7892476580970549e+00 -1.9906322518767001e+00 -1.8873753918956127e+00
12 3.0053434634229848e+00 -4.8983497246937552e-01 -1.6219387826529454e+00 12 3.0052861385021128e+00 -4.8980879715968567e-01 -1.6218666251486527e+00
13 4.0494071017287592e+00 -8.9476592340326433e-01 -1.6395251801850483e+00 13 4.0492389166811398e+00 -8.9494016256557662e-01 -1.6394908431361932e+00
14 2.6058132905304099e+00 -4.1492883082605936e-01 -2.6609851615709998e+00 14 2.6057881176374380e+00 -4.1473486027171080e-01 -2.6608124094383205e+00
15 2.9715033389200336e+00 5.5688762050143503e-01 -1.2369823518802459e+00 15 2.9716736613290236e+00 5.5705022673260141e-01 -1.2371490367526674e+00
16 2.6687926330645748e+00 -2.4080536118620350e+00 -9.0814140924389726e-03 16 2.6686127048309953e+00 -2.4079062466699259e+00 -8.6769783148858658e-03
17 2.2193216205927655e+00 -2.0930505825872179e+00 1.1840966869393383e+00 17 2.2194270729627537e+00 -2.0931602868129722e+00 1.1836986021579625e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
@ -45,23 +46,23 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2 run_vel: ! |2
1 4.5199274838305780e-03 9.3253336953655445e-03 2.7822058456764957e-03 1 4.4822485045367504e-03 9.2630275931323714e-03 2.7690954442220936e-03
2 2.5668213421453923e-03 2.0201202033682552e-03 -1.5651044512247940e-03 2 2.5115450429997297e-03 1.9432770966180499e-03 -1.6028636434240902e-03
3 -4.4407589704128746e-03 -7.7287127328275439e-03 -2.2739934609852753e-03 3 -4.3937474121539854e-03 -7.7137150893059059e-03 -2.2604818247973606e-03
4 -1.9737500486597882e-03 -3.5157956902721423e-03 2.0425202128559843e-04 4 -1.9476891076786384e-03 -3.4752865444196575e-03 2.5858331694165467e-04
5 -6.0732218520887678e-03 -5.8343285017557331e-03 -1.6399573354771596e-03 5 -6.0140772566964372e-03 -5.8056118324908155e-03 -1.6285179811875374e-03
6 -2.2581506559268105e-02 2.6325007393552830e-02 2.0145610598961729e-02 6 -2.2469338308920575e-02 2.6184066673584038e-02 2.0084128049821442e-02
7 5.5119280609622909e-04 -5.5208019320221215e-03 -2.8574136439607177e-02 7 5.5310241062432727e-04 -5.4895662329791485e-03 -2.8451095082690465e-02
8 4.3993456693817920e-03 -1.7269440579361158e-03 1.9682033971192749e-02 8 4.3820080553155973e-03 -1.7125373775392955e-03 1.9574889525765377e-02
9 6.3642686013316570e-04 2.6923560807298377e-03 8.3917501152639806e-03 9 6.1123931362892586e-04 2.7099585868545638e-03 8.3091915039055237e-03
10 1.6589065452799708e-02 -1.6802894519837162e-02 -8.5503180834233285e-03 10 1.6488027562775176e-02 -1.6715055435345464e-02 -8.4916986007994542e-03
11 -2.6716915782041056e-03 -1.8441052371534923e-03 -7.5829789819091163e-04 11 -2.6493638654309275e-03 -1.8108088716662662e-03 -7.1397665423713101e-04
12 1.0781285798747151e-03 -6.0143832899985570e-05 -1.4870833999814756e-03 12 1.0553014594281446e-03 -4.9095325173559483e-05 -1.4582671613828872e-03
13 7.4195075587914986e-04 2.6100150428559989e-03 -2.9562069367298957e-04 13 6.8186312546743191e-04 2.5433794096564773e-03 -2.8303405188633229e-04
14 2.0451489501787331e-03 -2.4900054981390847e-03 -1.4639943878961468e-03 14 2.0318309992730424e-03 -2.4195214229911048e-03 -1.4031089865427190e-03
15 -1.6591144162987241e-04 -2.7067540895176841e-03 2.9566553968884794e-03 15 -1.0420290545722850e-04 -2.6462739410254661e-03 2.8946287413495492e-03
16 1.0481275067752888e-02 -7.3256446818905190e-03 -2.5814347995483603e-02 16 1.0435719112539276e-02 -7.2849035729913086e-03 -2.5728092378723793e-02
17 -7.3430795151203342e-03 5.3852193493356282e-03 2.0713831246995225e-02 17 -7.3214526097835405e-03 5.3566310662169067e-03 2.0611725900352998e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03