diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 00235105bdf..a8e10b5b220 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -777,6 +777,17 @@ are: for this style. The fix rejects a timestep reset (its ``Fix::reset_dt()`` raises an error, e.g. :doc:`fix move `), which would otherwise abort the test. + * - no_restart + - The ``fix_timestep`` tester skips the restarted-run comparisons + for this style. Part of the internal state of the fix (typically + the pRNG state of a stochastic fix like :doc:`fix langevin + `) is not stored in restart files, so a restarted + run cannot reproduce the reference trajectory. + * - no_t_target + - The ``fix_timestep`` tester does not compare the extracted + ``t_target`` property against the input variable for this style, + because the fix computes its target temperature internally (e.g. + the :doc:`fix nphug ` hugoniostat). * - ellipsoid - The test includes ellipsoids and thus requires :doc:`fix nve/asphere `. @@ -795,8 +806,10 @@ are: platforms, e.g. ARM64; Until a proper correction is found, tests can be skipped with ``ctest -LE unstable``. * - generated - - Indicates that a test input was regenerated. *Remove* after - confirming the correctness of the updated YAML file. + - Automatically added whenever reference data is generated or + regenerated; it marks data that has not been reviewed and + validated yet. *Remove* after confirming the correctness of the + updated YAML file. Additional tests will check whether all listed extract keywords are supported and have the correct dimensionality and the final set of tests diff --git a/src/BROWNIAN/fix_propel_self.cpp b/src/BROWNIAN/fix_propel_self.cpp index 9ce0f993860..09179a99989 100644 --- a/src/BROWNIAN/fix_propel_self.cpp +++ b/src/BROWNIAN/fix_propel_self.cpp @@ -26,6 +26,8 @@ #include "domain.h" #include "error.h" #include "math_extra.h" +#include "respa.h" +#include "update.h" #include #include @@ -40,7 +42,8 @@ static constexpr double SMALL = 1.0e-14; /* ---------------------------------------------------------------------- */ -FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), avec(nullptr) +FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), ilevel_respa(0), avec(nullptr) { virial_global_flag = virial_peratom_flag = 1; @@ -100,6 +103,12 @@ int FixPropelSelf::setmask() void FixPropelSelf::init() { + if (utils::strmatch(update->integrate_style, "^respa")) { + int max_respa = (dynamic_cast(update->integrate))->nlevels - 1; + ilevel_respa = max_respa; + if (respa_level >= 0) ilevel_respa = MIN(respa_level, max_respa); + } + if (mode == DIPOLE && !atom->mu_flag) error->all(FLERR, Error::NOLASTLINE, "Fix propel/self with option dipole requires atom attribute mu"); @@ -129,7 +138,20 @@ void FixPropelSelf::init() void FixPropelSelf::setup(int vflag) { - post_force(vflag); + if (utils::strmatch(update->integrate_style, "^verlet")) + post_force(vflag); + else { + (dynamic_cast(update->integrate))->copy_flevel_f(ilevel_respa); + post_force_respa(vflag, ilevel_respa, 0); + (dynamic_cast(update->integrate))->copy_f_flevel(ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixPropelSelf::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == ilevel_respa) post_force(vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/BROWNIAN/fix_propel_self.h b/src/BROWNIAN/fix_propel_self.h index 3acaed31d29..d79a142b3ef 100644 --- a/src/BROWNIAN/fix_propel_self.h +++ b/src/BROWNIAN/fix_propel_self.h @@ -29,6 +29,7 @@ class FixPropelSelf : public Fix { void init() override; void post_force(int) override; + void post_force_respa(int, int, int) override; void setup(int) override; int setmask() override; @@ -36,6 +37,7 @@ class FixPropelSelf : public Fix { double magnitude; double sx, sy, sz; int mode; + int ilevel_respa; void post_force_dipole(int); void post_force_velocity(int); diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp index 4f11a41d23c..9007f526150 100644 --- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp @@ -131,6 +131,9 @@ void FixElectronStoppingFit::init() f_dot_v_prior = 0.; f_dot_v_current = 0.; last_step = update->ntimestep; + + if (utils::strmatch(update->integrate_style, "^respa")) + nlevels_respa = (dynamic_cast(update->integrate))->nlevels; }; // --------------------------------------------------------------------- diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp index 34ed6e24516..200086d6a8d 100644 --- a/src/EXTRA-FIX/fix_ffl.cpp +++ b/src/EXTRA-FIX/fix_ffl.cpp @@ -60,6 +60,7 @@ FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) : restart_peratom = 1; time_integrate = 1; scalar_flag = 1; + extscalar = 1; //gamma = 1 / time constant(tau) gamma = utils::numeric(FLERR,arg[3],false,lmp); diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp index d07a25409a4..c50e10bbb89 100644 --- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp +++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp @@ -181,6 +181,11 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) : // random number generator random = new RanMars(lmp,seedfix + comm->me); + + // must re-create the dump image graphics objects: the base class + // constructor sized them before the walls were parsed here + + allocate_image_objects(); } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index fc5a99a02ca..016297c269b 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -144,6 +144,20 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) : if (wallstyle[m] == VARIABLE) varflag = 1; // for rendering walls with dump image. + allocate_image_objects(); +} + +/* ---------------------------------------------------------------------- + (re-)create the graphics objects for rendering walls with dump image. + must be (re-)done after parsing the walls, since derived classes + (e.g. fix wall/reflect/stochastic) parse their arguments themselves + and may arrive at a different wall count than the base class parser. +------------------------------------------------------------------------- */ + +void FixWallReflect::allocate_image_objects() +{ + memory->destroy(imgobjs); + memory->destroy(imgparms); if (domain->dimension == 2) { // one cylinder object per wall to draw in 2d memory->create(imgobjs, nwall, "fix_wall_reflect:imgobjs"); diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 8f8e8efd07d..5481f556a65 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -47,6 +47,7 @@ class FixWallReflect : public Fix { int *imgobjs; double **imgparms; + void allocate_image_objects(); virtual void wall_particle(int m, int which, double coord); }; diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index c4a9e3ee507..0fa10a92f2f 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -125,13 +125,14 @@ class TestConfig { [[nodiscard]] std::string tags_line() const { - if (tags.size() > 0) { - std::string line = tags[0]; - for (std::size_t i = 1; i < tags.size(); i++) - line += " " + tags[i]; - return line; - } - return "generated"; + // the "generated" tag is ALWAYS added when reference data is + // (re-)generated: it marks data that has not been reviewed and + // validated yet and is removed manually as the last step after + // validation. all other tags are passed through. + std::string line; + for (const auto &tag : tags) + if (tag != "generated") line += tag + " "; + return line + "generated"; } // check whether a given keyword is present in the "tags:" list. used by the diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index c0850e78e2b..06f0cde8470 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -119,6 +119,13 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use_respa) { + // styles tagged "no_restart" cannot reproduce the reference trajectory + // from a restart because part of their internal state (typically the RNG + // state of a stochastic fix) is not stored in restart files. skip the + // restarted run; the comparisons that follow then re-examine the still + // loaded final state of the normal run and pass trivially. + if (test_config.has_tag("no_restart")) return; + // utility lambda to improve readability auto command = [&](const std::string &line) { lmp->input->one(line); @@ -358,11 +365,13 @@ TEST(FixTimestep, plain) epsilon); } - // check t_target for thermostats + // check t_target for thermostats. styles tagged "no_t_target" + // compute their target temperature internally (e.g. a hugoniostat), + // so it cannot be compared to the input variable. int dim = -1; auto *ptr = (double *)ifix->extract("t_target", dim); - if ((ptr != nullptr) && (dim == 0)) { + if ((ptr != nullptr) && (dim == 0) && !test_config.has_tag("no_t_target")) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { double t_ref = atof(lmp->input->variable->retrieve("t_target")); @@ -677,11 +686,13 @@ TEST(FixTimestep, omp) epsilon); } - // check t_target for thermostats + // check t_target for thermostats. styles tagged "no_t_target" + // compute their target temperature internally (e.g. a hugoniostat), + // so it cannot be compared to the input variable. int dim = -1; auto *ptr = (double *)ifix->extract("t_target", dim); - if ((ptr != nullptr) && (dim == 0)) { + if ((ptr != nullptr) && (dim == 0) && !test_config.has_tag("no_t_target")) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { double t_ref = atof(lmp->input->variable->retrieve("t_target")); @@ -1002,7 +1013,7 @@ static void run_kokkos_test(LAMMPS::argv &args) int dim = -1; double *ptr = (double *)ifix->extract("t_target", dim); - if ((ptr != nullptr) && (dim == 0)) { + if ((ptr != nullptr) && (dim == 0) && !test_config.has_tag("no_t_target")) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { double t_ref = atof(lmp->input->variable->retrieve("t_target")); diff --git a/unittest/force-styles/tests/compute-ackland_atom.yaml b/unittest/force-styles/tests/compute-ackland_atom.yaml index e8ebd4aa8cd..9182f7c09cf 100644 --- a/unittest/force-styles/tests/compute-ackland_atom.yaml +++ b/unittest/force-styles/tests/compute-ackland_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:32 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-adf.yaml b/unittest/force-styles/tests/compute-adf.yaml index 9431138bc6b..31e0992b282 100644 --- a/unittest/force-styles/tests/compute-adf.yaml +++ b/unittest/force-styles/tests/compute-adf.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:03 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-aggregate_atom.yaml b/unittest/force-styles/tests/compute-aggregate_atom.yaml index 1a3b30aba8a..e2e4505ab2d 100644 --- a/unittest/force-styles/tests/compute-aggregate_atom.yaml +++ b/unittest/force-styles/tests/compute-aggregate_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:17 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-angle_local.yaml b/unittest/force-styles/tests/compute-angle_local.yaml index 06ae6a7a1f8..ecc66ba9124 100644 --- a/unittest/force-styles/tests/compute-angle_local.yaml +++ b/unittest/force-styles/tests/compute-angle_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:47 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-angmom_chunk.yaml b/unittest/force-styles/tests/compute-angmom_chunk.yaml index b97aba31480..86f154eb575 100644 --- a/unittest/force-styles/tests/compute-angmom_chunk.yaml +++ b/unittest/force-styles/tests/compute-angmom_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:56 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-basal_atom.yaml b/unittest/force-styles/tests/compute-basal_atom.yaml index d28b16805d4..2d38299f48d 100644 --- a/unittest/force-styles/tests/compute-basal_atom.yaml +++ b/unittest/force-styles/tests/compute-basal_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:33 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-bond_local.yaml b/unittest/force-styles/tests/compute-bond_local.yaml index adfb739f145..c7a2f586fdb 100644 --- a/unittest/force-styles/tests/compute-bond_local.yaml +++ b/unittest/force-styles/tests/compute-bond_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:46 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-centro_atom.yaml b/unittest/force-styles/tests/compute-centro_atom.yaml index ae702ef547f..56c2b1f1d3f 100644 --- a/unittest/force-styles/tests/compute-centro_atom.yaml +++ b/unittest/force-styles/tests/compute-centro_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:49 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-chunk_atom.yaml b/unittest/force-styles/tests/compute-chunk_atom.yaml index d95dd53ed21..87f333d85df 100644 --- a/unittest/force-styles/tests/compute-chunk_atom.yaml +++ b/unittest/force-styles/tests/compute-chunk_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:55 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-chunk_spread_atom.yaml b/unittest/force-styles/tests/compute-chunk_spread_atom.yaml index caf96ab6237..589c028785a 100644 --- a/unittest/force-styles/tests/compute-chunk_spread_atom.yaml +++ b/unittest/force-styles/tests/compute-chunk_spread_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:03 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-cluster_atom.yaml b/unittest/force-styles/tests/compute-cluster_atom.yaml index a954bbb2d94..85ad451e416 100644 --- a/unittest/force-styles/tests/compute-cluster_atom.yaml +++ b/unittest/force-styles/tests/compute-cluster_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:16 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-cna_atom.yaml b/unittest/force-styles/tests/compute-cna_atom.yaml index 937c63ad158..dfcc7f9fabe 100644 --- a/unittest/force-styles/tests/compute-cna_atom.yaml +++ b/unittest/force-styles/tests/compute-cna_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:48 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-com.yaml b/unittest/force-styles/tests/compute-com.yaml index a3be185f5c0..4308d937199 100644 --- a/unittest/force-styles/tests/compute-com.yaml +++ b/unittest/force-styles/tests/compute-com.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:37 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-com_chunk.yaml b/unittest/force-styles/tests/compute-com_chunk.yaml index e18a3bcfae9..9305e9320d3 100644 --- a/unittest/force-styles/tests/compute-com_chunk.yaml +++ b/unittest/force-styles/tests/compute-com_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-coord_atom.yaml b/unittest/force-styles/tests/compute-coord_atom.yaml index 6e3d9d8dec3..f7259be2148 100644 --- a/unittest/force-styles/tests/compute-coord_atom.yaml +++ b/unittest/force-styles/tests/compute-coord_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:43 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-dihedral_local.yaml b/unittest/force-styles/tests/compute-dihedral_local.yaml index ce89f15e32a..b237f821b47 100644 --- a/unittest/force-styles/tests/compute-dihedral_local.yaml +++ b/unittest/force-styles/tests/compute-dihedral_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:21 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-dipole.yaml b/unittest/force-styles/tests/compute-dipole.yaml index 14d7a1fa969..cad38c27b67 100644 --- a/unittest/force-styles/tests/compute-dipole.yaml +++ b/unittest/force-styles/tests/compute-dipole.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:38 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-dipole_chunk.yaml b/unittest/force-styles/tests/compute-dipole_chunk.yaml index 0c356aa6ad4..484121605db 100644 --- a/unittest/force-styles/tests/compute-dipole_chunk.yaml +++ b/unittest/force-styles/tests/compute-dipole_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:00 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-displace_atom.yaml b/unittest/force-styles/tests/compute-displace_atom.yaml index f3ca1c3bd95..7dfca10f674 100644 --- a/unittest/force-styles/tests/compute-displace_atom.yaml +++ b/unittest/force-styles/tests/compute-displace_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:44 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-entropy_atom.yaml b/unittest/force-styles/tests/compute-entropy_atom.yaml index f239ca855e2..801ca63318f 100644 --- a/unittest/force-styles/tests/compute-entropy_atom.yaml +++ b/unittest/force-styles/tests/compute-entropy_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:34 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-erotate_asphere.yaml b/unittest/force-styles/tests/compute-erotate_asphere.yaml index 6a1a1c11e91..5038a581ce2 100644 --- a/unittest/force-styles/tests/compute-erotate_asphere.yaml +++ b/unittest/force-styles/tests/compute-erotate_asphere.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:39 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-erotate_rigid.yaml b/unittest/force-styles/tests/compute-erotate_rigid.yaml index bbc75f0b3c4..1479f4aea21 100644 --- a/unittest/force-styles/tests/compute-erotate_rigid.yaml +++ b/unittest/force-styles/tests/compute-erotate_rigid.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-force_tally.yaml b/unittest/force-styles/tests/compute-force_tally.yaml index d2b4ecb47bc..c77199a8780 100644 --- a/unittest/force-styles/tests/compute-force_tally.yaml +++ b/unittest/force-styles/tests/compute-force_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:28 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-fragment_atom.yaml b/unittest/force-styles/tests/compute-fragment_atom.yaml index 51422058cad..7a896d90e7f 100644 --- a/unittest/force-styles/tests/compute-fragment_atom.yaml +++ b/unittest/force-styles/tests/compute-fragment_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:17 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-global_atom.yaml b/unittest/force-styles/tests/compute-global_atom.yaml index 7acc595a8f8..3fd866e70ba 100644 --- a/unittest/force-styles/tests/compute-global_atom.yaml +++ b/unittest/force-styles/tests/compute-global_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:04 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-group_group.yaml b/unittest/force-styles/tests/compute-group_group.yaml index 11d486736ce..c3e202bfc2c 100644 --- a/unittest/force-styles/tests/compute-group_group.yaml +++ b/unittest/force-styles/tests/compute-group_group.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:12 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-gyration.yaml b/unittest/force-styles/tests/compute-gyration.yaml index b6efb15115a..956c20ed340 100644 --- a/unittest/force-styles/tests/compute-gyration.yaml +++ b/unittest/force-styles/tests/compute-gyration.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:37 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-gyration_chunk.yaml b/unittest/force-styles/tests/compute-gyration_chunk.yaml index cf7781815e1..372b2158566 100644 --- a/unittest/force-styles/tests/compute-gyration_chunk.yaml +++ b/unittest/force-styles/tests/compute-gyration_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:55 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-gyration_shape.yaml b/unittest/force-styles/tests/compute-gyration_shape.yaml index ce70f104033..68166095c44 100644 --- a/unittest/force-styles/tests/compute-gyration_shape.yaml +++ b/unittest/force-styles/tests/compute-gyration_shape.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:14 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-hbond_local.yaml b/unittest/force-styles/tests/compute-hbond_local.yaml index e93a9fd8fac..c6d1005964c 100644 --- a/unittest/force-styles/tests/compute-hbond_local.yaml +++ b/unittest/force-styles/tests/compute-hbond_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:38:50 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-heat_flux_tally.yaml b/unittest/force-styles/tests/compute-heat_flux_tally.yaml index 523b51b1e20..5a94a70bb9a 100644 --- a/unittest/force-styles/tests/compute-heat_flux_tally.yaml +++ b/unittest/force-styles/tests/compute-heat_flux_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:29 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-hexorder_atom.yaml b/unittest/force-styles/tests/compute-hexorder_atom.yaml index 0070dd01bf1..2e304078990 100644 --- a/unittest/force-styles/tests/compute-hexorder_atom.yaml +++ b/unittest/force-styles/tests/compute-hexorder_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:34 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-improper_local.yaml b/unittest/force-styles/tests/compute-improper_local.yaml index 306684fe2af..105605aba02 100644 --- a/unittest/force-styles/tests/compute-improper_local.yaml +++ b/unittest/force-styles/tests/compute-improper_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:22 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-inertia_chunk.yaml b/unittest/force-styles/tests/compute-inertia_chunk.yaml index 20bbce154ad..5bd9b1228e6 100644 --- a/unittest/force-styles/tests/compute-inertia_chunk.yaml +++ b/unittest/force-styles/tests/compute-inertia_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:59 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-ke.yaml b/unittest/force-styles/tests/compute-ke.yaml index 860871b2c0f..ce738d7b43e 100644 --- a/unittest/force-styles/tests/compute-ke.yaml +++ b/unittest/force-styles/tests/compute-ke.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:09 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-ke_atom.yaml b/unittest/force-styles/tests/compute-ke_atom.yaml index 41f0d7c77a6..6a564a19ab5 100644 --- a/unittest/force-styles/tests/compute-ke_atom.yaml +++ b/unittest/force-styles/tests/compute-ke_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:44 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-ke_rigid.yaml b/unittest/force-styles/tests/compute-ke_rigid.yaml index 53c85385588..8a6d6433b94 100644 --- a/unittest/force-styles/tests/compute-ke_rigid.yaml +++ b/unittest/force-styles/tests/compute-ke_rigid.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-momentum.yaml b/unittest/force-styles/tests/compute-momentum.yaml index 2b426dc95e0..21431008cb1 100644 --- a/unittest/force-styles/tests/compute-momentum.yaml +++ b/unittest/force-styles/tests/compute-momentum.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:13 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-msd.yaml b/unittest/force-styles/tests/compute-msd.yaml index 75694283c5b..931c2d5939e 100644 --- a/unittest/force-styles/tests/compute-msd.yaml +++ b/unittest/force-styles/tests/compute-msd.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:38 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-msd_chunk.yaml b/unittest/force-styles/tests/compute-msd_chunk.yaml index f29c4315349..5215fab16cf 100644 --- a/unittest/force-styles/tests/compute-msd_chunk.yaml +++ b/unittest/force-styles/tests/compute-msd_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:01 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-msd_nongauss.yaml b/unittest/force-styles/tests/compute-msd_nongauss.yaml index 6e9e5ce214f..e238344f26b 100644 --- a/unittest/force-styles/tests/compute-msd_nongauss.yaml +++ b/unittest/force-styles/tests/compute-msd_nongauss.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:14 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-omega_chunk.yaml b/unittest/force-styles/tests/compute-omega_chunk.yaml index 58901b97ff8..3c0d72c8c3b 100644 --- a/unittest/force-styles/tests/compute-omega_chunk.yaml +++ b/unittest/force-styles/tests/compute-omega_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:58 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-orientorder_atom.yaml b/unittest/force-styles/tests/compute-orientorder_atom.yaml index 15ced602438..32f51ff8c85 100644 --- a/unittest/force-styles/tests/compute-orientorder_atom.yaml +++ b/unittest/force-styles/tests/compute-orientorder_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:49 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-pair.yaml b/unittest/force-styles/tests/compute-pair.yaml index 720dc2a679a..1cd02ef707b 100644 --- a/unittest/force-styles/tests/compute-pair.yaml +++ b/unittest/force-styles/tests/compute-pair.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:02 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pair_local.yaml b/unittest/force-styles/tests/compute-pair_local.yaml index a816e5780aa..96a50aa1d93 100644 --- a/unittest/force-styles/tests/compute-pair_local.yaml +++ b/unittest/force-styles/tests/compute-pair_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:48 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pe.yaml b/unittest/force-styles/tests/compute-pe.yaml index 9ba91876617..d2bd2ca6d27 100644 --- a/unittest/force-styles/tests/compute-pe.yaml +++ b/unittest/force-styles/tests/compute-pe.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:10 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pe_mol_tally.yaml b/unittest/force-styles/tests/compute-pe_mol_tally.yaml index 0c0bd02ee03..aa2d8e3999d 100644 --- a/unittest/force-styles/tests/compute-pe_mol_tally.yaml +++ b/unittest/force-styles/tests/compute-pe_mol_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:27 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pe_tally.yaml b/unittest/force-styles/tests/compute-pe_tally.yaml index 73c05ffa78f..165f29729dc 100644 --- a/unittest/force-styles/tests/compute-pe_tally.yaml +++ b/unittest/force-styles/tests/compute-pe_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:26 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pressure.yaml b/unittest/force-styles/tests/compute-pressure.yaml index ae05243d933..1bf7eb0bd9e 100644 --- a/unittest/force-styles/tests/compute-pressure.yaml +++ b/unittest/force-styles/tests/compute-pressure.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:11 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-property_atom.yaml b/unittest/force-styles/tests/compute-property_atom.yaml index 53cd964f4e9..a964d67750f 100644 --- a/unittest/force-styles/tests/compute-property_atom.yaml +++ b/unittest/force-styles/tests/compute-property_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:45 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-property_chunk.yaml b/unittest/force-styles/tests/compute-property_chunk.yaml index f3b79aeb8fc..886ced62e1b 100644 --- a/unittest/force-styles/tests/compute-property_chunk.yaml +++ b/unittest/force-styles/tests/compute-property_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:00 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-property_local.yaml b/unittest/force-styles/tests/compute-property_local.yaml index d651198132a..02231c90b65 100644 --- a/unittest/force-styles/tests/compute-property_local.yaml +++ b/unittest/force-styles/tests/compute-property_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:46 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-rdf.yaml b/unittest/force-styles/tests/compute-rdf.yaml index 4d8a36dbedf..a52d382f611 100644 --- a/unittest/force-styles/tests/compute-rdf.yaml +++ b/unittest/force-styles/tests/compute-rdf.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-reduce.yaml b/unittest/force-styles/tests/compute-reduce.yaml index 1bae0d3feef..fb13a588bed 100644 --- a/unittest/force-styles/tests/compute-reduce.yaml +++ b/unittest/force-styles/tests/compute-reduce.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:40 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-reduce_chunk.yaml b/unittest/force-styles/tests/compute-reduce_chunk.yaml index 0fb5be7b0bb..9efe6c97cb7 100644 --- a/unittest/force-styles/tests/compute-reduce_chunk.yaml +++ b/unittest/force-styles/tests/compute-reduce_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:01 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-rigid_local.yaml b/unittest/force-styles/tests/compute-rigid_local.yaml index 1b2733587ba..9e1d7048514 100644 --- a/unittest/force-styles/tests/compute-rigid_local.yaml +++ b/unittest/force-styles/tests/compute-rigid_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:05 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-saed.yaml b/unittest/force-styles/tests/compute-saed.yaml index 3518187790d..697c0837f54 100644 --- a/unittest/force-styles/tests/compute-saed.yaml +++ b/unittest/force-styles/tests/compute-saed.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:09 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-slice.yaml b/unittest/force-styles/tests/compute-slice.yaml index b8f242e81eb..64c17644288 100644 --- a/unittest/force-styles/tests/compute-slice.yaml +++ b/unittest/force-styles/tests/compute-slice.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:40 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-sna_atom.yaml b/unittest/force-styles/tests/compute-sna_atom.yaml index b69bbc16bbd..6e0cceb5863 100644 --- a/unittest/force-styles/tests/compute-sna_atom.yaml +++ b/unittest/force-styles/tests/compute-sna_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:36 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-stress_cartesian.yaml b/unittest/force-styles/tests/compute-stress_cartesian.yaml index 4d82373a84b..b8580fec432 100644 --- a/unittest/force-styles/tests/compute-stress_cartesian.yaml +++ b/unittest/force-styles/tests/compute-stress_cartesian.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:04 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-stress_mop.yaml b/unittest/force-styles/tests/compute-stress_mop.yaml index bffc0a6be52..8d055dcb9c2 100644 --- a/unittest/force-styles/tests/compute-stress_mop.yaml +++ b/unittest/force-styles/tests/compute-stress_mop.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:24 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-stress_mop_profile.yaml b/unittest/force-styles/tests/compute-stress_mop_profile.yaml index 31be860a3b2..8dcc98313e3 100644 --- a/unittest/force-styles/tests/compute-stress_mop_profile.yaml +++ b/unittest/force-styles/tests/compute-stress_mop_profile.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:25 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-stress_tally.yaml b/unittest/force-styles/tests/compute-stress_tally.yaml index 704c059640b..c0da935a08f 100644 --- a/unittest/force-styles/tests/compute-stress_tally.yaml +++ b/unittest/force-styles/tests/compute-stress_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:28 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp.yaml b/unittest/force-styles/tests/compute-temp.yaml index 2decea258db..38799768504 100644 --- a/unittest/force-styles/tests/compute-temp.yaml +++ b/unittest/force-styles/tests/compute-temp.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:05 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_asphere.yaml b/unittest/force-styles/tests/compute-temp_asphere.yaml index 30a8ba0f1e0..f75a63b9159 100644 --- a/unittest/force-styles/tests/compute-temp_asphere.yaml +++ b/unittest/force-styles/tests/compute-temp_asphere.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:38 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-temp_chunk.yaml b/unittest/force-styles/tests/compute-temp_chunk.yaml index 7b61aff9264..c6ea83bf245 100644 --- a/unittest/force-styles/tests/compute-temp_chunk.yaml +++ b/unittest/force-styles/tests/compute-temp_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:01 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_com.yaml b/unittest/force-styles/tests/compute-temp_com.yaml index 0494a2c82b4..c48023b8cd1 100644 --- a/unittest/force-styles/tests/compute-temp_com.yaml +++ b/unittest/force-styles/tests/compute-temp_com.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_deform.yaml b/unittest/force-styles/tests/compute-temp_deform.yaml index 161943d017a..4490ef4d7aa 100644 --- a/unittest/force-styles/tests/compute-temp_deform.yaml +++ b/unittest/force-styles/tests/compute-temp_deform.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:07 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_partial.yaml b/unittest/force-styles/tests/compute-temp_partial.yaml index 7b689732af4..d50a6b00ae5 100644 --- a/unittest/force-styles/tests/compute-temp_partial.yaml +++ b/unittest/force-styles/tests/compute-temp_partial.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_profile.yaml b/unittest/force-styles/tests/compute-temp_profile.yaml index cbc094cf2bd..76623fd99d5 100644 --- a/unittest/force-styles/tests/compute-temp_profile.yaml +++ b/unittest/force-styles/tests/compute-temp_profile.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:41 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_ramp.yaml b/unittest/force-styles/tests/compute-temp_ramp.yaml index 096dcdcd084..7c7ca1418c0 100644 --- a/unittest/force-styles/tests/compute-temp_ramp.yaml +++ b/unittest/force-styles/tests/compute-temp_ramp.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:08 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_region.yaml b/unittest/force-styles/tests/compute-temp_region.yaml index f2439640906..9650e115a90 100644 --- a/unittest/force-styles/tests/compute-temp_region.yaml +++ b/unittest/force-styles/tests/compute-temp_region.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:09 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-torque_chunk.yaml b/unittest/force-styles/tests/compute-torque_chunk.yaml index 5279c94b945..3d2ed6514b0 100644 --- a/unittest/force-styles/tests/compute-torque_chunk.yaml +++ b/unittest/force-styles/tests/compute-torque_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:57 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-vacf.yaml b/unittest/force-styles/tests/compute-vacf.yaml index 8b3c0341a85..c959b534ce7 100644 --- a/unittest/force-styles/tests/compute-vacf.yaml +++ b/unittest/force-styles/tests/compute-vacf.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:39 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-vcm_chunk.yaml b/unittest/force-styles/tests/compute-vcm_chunk.yaml index 4ca0163dbaf..400c651949d 100644 --- a/unittest/force-styles/tests/compute-vcm_chunk.yaml +++ b/unittest/force-styles/tests/compute-vcm_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:58 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-viscosity_cos.yaml b/unittest/force-styles/tests/compute-viscosity_cos.yaml index 0e980e108ce..2d4600402fa 100644 --- a/unittest/force-styles/tests/compute-viscosity_cos.yaml +++ b/unittest/force-styles/tests/compute-viscosity_cos.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:15 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-voronoi_atom.yaml b/unittest/force-styles/tests/compute-voronoi_atom.yaml index 7c4f3868b96..68ff50b721a 100644 --- a/unittest/force-styles/tests/compute-voronoi_atom.yaml +++ b/unittest/force-styles/tests/compute-voronoi_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:36 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-xrd.yaml b/unittest/force-styles/tests/compute-xrd.yaml index 68fa8c68465..0addd70786e 100644 --- a/unittest/force-styles/tests/compute-xrd.yaml +++ b/unittest/force-styles/tests/compute-xrd.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:08 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/fix-output-ave_atom.yaml b/unittest/force-styles/tests/fix-output-ave_atom.yaml index f1230f89901..5edaaccac97 100644 --- a/unittest/force-styles/tests/fix-output-ave_atom.yaml +++ b/unittest/force-styles/tests/fix-output-ave_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:51 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_chunk.yaml b/unittest/force-styles/tests/fix-output-ave_chunk.yaml index 38fec86a58f..068d7296d1c 100644 --- a/unittest/force-styles/tests/fix-output-ave_chunk.yaml +++ b/unittest/force-styles/tests/fix-output-ave_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:09 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_correlate.yaml b/unittest/force-styles/tests/fix-output-ave_correlate.yaml index 1733d55b8c7..84d653ed816 100644 --- a/unittest/force-styles/tests/fix-output-ave_correlate.yaml +++ b/unittest/force-styles/tests/fix-output-ave_correlate.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_histo.yaml b/unittest/force-styles/tests/fix-output-ave_histo.yaml index e2bb1e82fdb..affebf530c5 100644 --- a/unittest/force-styles/tests/fix-output-ave_histo.yaml +++ b/unittest/force-styles/tests/fix-output-ave_histo.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:40 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml b/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml index fe24e81abcb..e65fcf48d8d 100644 --- a/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml +++ b/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:41 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_time.yaml b/unittest/force-styles/tests/fix-output-ave_time.yaml index 465f0e10658..6ca9f1fc448 100644 --- a/unittest/force-styles/tests/fix-output-ave_time.yaml +++ b/unittest/force-styles/tests/fix-output-ave_time.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:50 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-numdiff.yaml b/unittest/force-styles/tests/fix-output-numdiff.yaml index 6561cee0956..7fc70efed86 100644 --- a/unittest/force-styles/tests/fix-output-numdiff.yaml +++ b/unittest/force-styles/tests/fix-output-numdiff.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-numdiff_virial.yaml b/unittest/force-styles/tests/fix-output-numdiff_virial.yaml index cf11bf43fa6..e05b7e5fc07 100644 --- a/unittest/force-styles/tests/fix-output-numdiff_virial.yaml +++ b/unittest/force-styles/tests/fix-output-numdiff_virial.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:43 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-timestep-baoab.yaml b/unittest/force-styles/tests/fix-timestep-baoab.yaml new file mode 100644 index 00000000000..9c5214ac07d --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-baoab.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:23:09 2026 +epsilon: 1e-13 +skip_tests: +prerequisites: | + atom full + fix baoab +pre_commands: "" +post_commands: | + fix test all baoab 50.0 ${t_target} 100.0 82573 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 3.664877636075576 +run_pos: |2 + 1 -2.7067507143691355e-01 2.4910580768574300e+00 -1.6631050376577533e-01 + 2 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/dev/null +++ b/unittest/force-styles/tests/fix-timestep-langevin_tally.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:22:58 2026 +epsilon: 5e-14 +skip_tests: kokkos_gpu kokkos_omp kokkos_serial omp +prerequisites: | + atom full + fix langevin +pre_commands: "" +post_commands: | + fix move all nve + fix test solute langevin 50.0 ${t_target} 100.0 82573 tally yes +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 2.125650795592458 +run_pos: |2 + 1 -2.7015612962851998e-01 2.4906558108143435e+00 -1.6756375121559752e-01 + 2 3.1144031831833535e-01 2.9612146745072190e+00 -8.5519839453686464e-01 + 3 -7.0393531548535559e-01 1.2310841120431524e+00 -6.2832858565597072e-01 + 4 -1.5810676291364378e+00 1.4837499548079180e+00 -1.2542942351937774e+00 + 5 -9.0692027477353609e-01 9.2605295238083807e-01 4.0057571527674474e-01 + 6 2.4791347642394637e-01 2.8275338817235252e-01 -1.2319915939848458e+00 + 7 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a/unittest/force-styles/tests/fix-timestep-msst.yaml b/unittest/force-styles/tests/fix-timestep-msst.yaml new file mode 100644 index 00000000000..a4201a454bb --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-msst.yaml @@ -0,0 +1,79 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:23:00 2026 +epsilon: 2.0e-13 +skip_tests: +prerequisites: | + atom full + fix msst +pre_commands: "" +post_commands: | + fix test all msst z 28.0 q 200.0 mu 300.0 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 0.9021716828670265 +global_vector: |- + 4 1.4423128730601151e+01 -1.5408174785152241e+05 3.1357914994556424e-04 -2.7999787574386097e+01 +run_pos: |2 + 1 -2.7049271084377313e-01 2.4911611498561026e+00 -1.6697073114210514e-01 + 2 3.0997338931097573e-01 2.9611286334698139e+00 -8.5473518041061869e-01 + 3 -7.0393897628101954e-01 1.2305501285626637e+00 -6.2775518643096451e-01 + 4 -1.5817901051093779e+00 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b/unittest/force-styles/tests/fix-timestep-qtb.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:19:45 2026 +epsilon: 1.0e-13 +skip_tests: +prerequisites: | + atom full + fix qtb +pre_commands: "" +post_commands: | + fix move all nve + fix test all qtb temp ${t_target} damp 200 seed 82573 f_max 0.3 N_f 100 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +run_pos: |2 + 1 -2.7434692142895772e-01 2.4957197707203651e+00 -1.6629111091394189e-01 + 2 3.0415739740034442e-01 2.9639957225240541e+00 -8.5551004769563521e-01 + 3 -7.0127044664328830e-01 1.2280905723561379e+00 -6.2813224785993049e-01 + 4 -1.5789708315173800e+00 1.4824077121944299e+00 -1.2557084073677351e+00 + 5 -9.1022391203209285e-01 9.2373908316537290e-01 4.0001965677717294e-01 + 6 2.4690617725069211e-01 2.8530313937077023e-01 -1.2310221526840299e+00 + 7 3.4042943107884577e-01 -2.3732356476701268e-02 -2.5295933272530693e+00 + 8 1.1772438012717312e+00 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b/unittest/force-styles/tests/fix-timestep-thermal_conductivity.yaml new file mode 100644 index 00000000000..79dfa49a397 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-thermal_conductivity.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 4 Jul 2026 +tags: +date_generated: Fri Jul 10 18:10:46 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix thermal/conductivity +pre_commands: "" +post_commands: | + fix move all nve + fix test all thermal/conductivity 5 z 4 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 0.14895121657021068 +run_pos: |2 + 1 -2.7045559775372363e-01 2.4912159905644149e+00 -1.6695851789299496e-01 + 2 3.1004029573867425e-01 2.9612354631090776e+00 -8.5466363036906723e-01 + 3 -7.0398551400494780e-01 1.2305509955853999e+00 -6.2777526943691797e-01 + 4 -1.5818159336498145e+00 1.4837407818930388e+00 -1.2538710836059739e+00 + 5 -9.0719763672657305e-01 9.2652103885782533e-01 3.9954210488553182e-01 + 6 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b/unittest/force-styles/tests/fix-timestep-wall_reflect_stochastic.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_restart +date_generated: Fri Jul 10 18:29:57 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix wall/reflect/stochastic +pre_commands: | + boundary p f p +post_commands: | + fix move all nve + fix test all wall/reflect/stochastic diffusive 82573 ylo EDGE 50.0 0.0 0.0 0.0 yhi EDGE 50.0 0.0 0.0 0.0 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +run_pos: |2 + 1 -2.7045559775384032e-01 2.4912159905679729e+00 -1.6695851791541888e-01 + 2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01 + 3 -7.0398551400789477e-01 1.2305509955830618e+00 -6.2777526944456274e-01 + 4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00 + 5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01 + 6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00 + 7 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a/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml b/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml index 8df408a0e49..81e5c4cc41b 100644 --- a/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml +++ b/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Mar 2026 -tags: generated +tags: date_generated: Tue Jun 30 16:11:28 2026 epsilon: 5e-12 skip_tests: extract gpu single diff --git a/unittest/force-styles/tests/min-abcfire.yaml b/unittest/force-styles/tests/min-abcfire.yaml index 718ac0a6296..d336bda3966 100644 --- a/unittest/force-styles/tests/min-abcfire.yaml +++ b/unittest/force-styles/tests/min-abcfire.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:57 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-boxrelax-aniso.yaml b/unittest/force-styles/tests/min-boxrelax-aniso.yaml index 55c867d9399..b2b97e3c255 100644 --- a/unittest/force-styles/tests/min-boxrelax-aniso.yaml +++ b/unittest/force-styles/tests/min-boxrelax-aniso.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:58 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-boxrelax-iso.yaml b/unittest/force-styles/tests/min-boxrelax-iso.yaml index f3c4181cd59..e32db0ac36a 100644 --- a/unittest/force-styles/tests/min-boxrelax-iso.yaml +++ b/unittest/force-styles/tests/min-boxrelax-iso.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:58 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg-backtrack.yaml b/unittest/force-styles/tests/min-cg-backtrack.yaml index b4228de731d..55c60f15ba5 100644 --- a/unittest/force-styles/tests/min-cg-backtrack.yaml +++ b/unittest/force-styles/tests/min-cg-backtrack.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:59 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg-dmax.yaml b/unittest/force-styles/tests/min-cg-dmax.yaml index e0bdf7ef171..9d660e2219c 100644 --- a/unittest/force-styles/tests/min-cg-dmax.yaml +++ b/unittest/force-styles/tests/min-cg-dmax.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:00 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg-forcezero.yaml b/unittest/force-styles/tests/min-cg-forcezero.yaml index d1a039936d3..46ddd077753 100644 --- a/unittest/force-styles/tests/min-cg-forcezero.yaml +++ b/unittest/force-styles/tests/min-cg-forcezero.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:00 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg.yaml b/unittest/force-styles/tests/min-cg.yaml index 0630a91fc85..6241f58743e 100644 --- a/unittest/force-styles/tests/min-cg.yaml +++ b/unittest/force-styles/tests/min-cg.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:01 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-fire-verlet.yaml b/unittest/force-styles/tests/min-fire-verlet.yaml index 765063bc243..81379799b8b 100644 --- a/unittest/force-styles/tests/min-fire-verlet.yaml +++ b/unittest/force-styles/tests/min-fire-verlet.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:02 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-fire.yaml b/unittest/force-styles/tests/min-fire.yaml index 2609c42e3f1..d59c438eb65 100644 --- a/unittest/force-styles/tests/min-fire.yaml +++ b/unittest/force-styles/tests/min-fire.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:27:24 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-hftn.yaml b/unittest/force-styles/tests/min-hftn.yaml index ca3b27f670b..bec563c62bd 100644 --- a/unittest/force-styles/tests/min-hftn.yaml +++ b/unittest/force-styles/tests/min-hftn.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:03 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-quickmin.yaml b/unittest/force-styles/tests/min-quickmin.yaml index d2569b94703..2768ac7cb55 100644 --- a/unittest/force-styles/tests/min-quickmin.yaml +++ b/unittest/force-styles/tests/min-quickmin.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:04 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-sd.yaml b/unittest/force-styles/tests/min-sd.yaml index dd864b319b4..1ec9c1cbde8 100644 --- a/unittest/force-styles/tests/min-sd.yaml +++ b/unittest/force-styles/tests/min-sd.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:05 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/tmd_target.fourmol b/unittest/force-styles/tests/tmd_target.fourmol new file mode 100644 index 00000000000..1a081d27819 --- /dev/null +++ b/unittest/force-styles/tests/tmd_target.fourmol @@ -0,0 +1,30 @@ +# TMD target coordinates for data.fourmol: positions displaced by up to 0.4 Angstrom +1 -0.37323585 2.83789518 0.16281985 +2 -0.06890369 3.26575894 -0.85269965 +3 -0.94630948 1.34182703 -0.83991237 +4 -1.32241444 1.85256047 -1.02643953 +5 -0.85692446 1.32407251 0.65747460 +6 -0.00351149 0.35221230 -0.91312991 +7 0.13461188 -0.28730869 -2.76660549 +8 0.97507567 -0.59138943 -0.65442979 +9 1.47136319 -0.04701521 0.31100630 +10 1.72731809 -1.43614102 -0.92703964 +11 2.07062704 -1.64764736 -1.74973800 +12 3.22250595 -0.64912923 -1.67540269 +13 4.19513683 -1.03521842 -1.45830426 +14 2.76456187 -0.56146310 -2.49432432 +15 3.34395347 0.26160887 -1.45413703 +16 2.50241153 -2.22206128 0.11133142 +17 2.29554338 -2.17500404 1.24763643 +18 2.31909412 2.79527392 -3.66208489 +19 1.90654441 2.89470387 -4.20977441 +20 2.65146186 4.06258920 -4.07689294 +21 5.00486038 -3.97525974 -3.36803005 +22 3.97916369 -4.39562591 -4.82584970 +23 5.91837454 -3.89573578 -3.62161967 +24 1.83734219 3.14321805 3.22557152 +25 0.94831691 3.66818326 2.71210984 +26 2.21641496 4.38799806 2.86480141 +27 -1.81010957 -4.48678787 2.29688959 +28 -2.77664939 -4.24634516 1.31933780 +29 -1.16575712 -3.83127700 2.41773023