Merge pull request #4571 from akohlmey/collected-small-fixes

Collected small fixes

cmake/Modules/Packages/SCAFACOS.cmake

@@ -14,27 +14,16 @@ endif()
 option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
 if(DOWNLOAD_SCAFACOS)
   message(STATUS "ScaFaCoS download requested - we will build our own")
-  set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" CACHE STRING "URL for SCAFACOS tarball")
+  set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.4/scafacos-1.0.4.tar.gz" CACHE STRING "URL for SCAFACOS tarball")
-  set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball")
+  set(SCAFACOS_MD5 "23867540ec32e63ce71d6ecc105278d2" CACHE STRING "MD5 checksum of SCAFACOS tarball")
   mark_as_advanced(SCAFACOS_URL)
   mark_as_advanced(SCAFACOS_MD5)
   GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK)
 
-
-  # version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later.
-  file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
-          EXPECTED_HASH MD5=4baa1333bb28fcce102d505e1992d032)
-
-  find_program(HAVE_PATCH patch)
-  if(NOT HAVE_PATCH)
-    message(FATAL_ERROR "The 'patch' program is required to build the ScaFaCoS library")
-  endif()
-
   include(ExternalProject)
   ExternalProject_Add(scafacos_build
     URL     ${SCAFACOS_URL} ${SCAFACOS_FALLBACK}
     URL_MD5 ${SCAFACOS_MD5}
-    PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
                                              --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
                                              --with-internal-fftw --with-internal-pfft

doc/graphviz/lammps-releases.dot

@@ -5,13 +5,13 @@ digraph releases {
     github -> develop [label="Merge commits"];
     {
         rank = "same";
-        work [shape="none" label="Development branches:"]
+        work [shape="none" label="Development branches:" fontname="bold"]
         develop [label="'develop' branch" height=0.75];
         maintenance [label="'maintenance' branch" height=0.75];
     };
     {
         rank = "same";
-        upload [shape="none" label="Release branches:"]
+        upload [shape="none" label="Release branches:" fontname="bold"]
         release [label="'release' branch" height=0.75];
         stable [label="'stable' branch" height=0.75];
     };
@@ -22,7 +22,7 @@ digraph releases {
     maintenance -> stable [label="Updates to stable release"];
     {
         rank = "same";
-        tag [shape="none" label="Applied tags:"];
+        tag [shape="none" label="Applied tags:" fontname="bold"];
         patchtag [shape="box" label="patch_<date>"];
         stabletag [shape="box" label="stable_<date>"];
         updatetag [shape="box" label="stable_<date>_update<num>"];

doc/src/Build.rst

@@ -14,32 +14,10 @@ As an alternative, you can download a package with pre-built executables
 or automated build trees, as described in the :doc:`Install <Install>`
 section of the manual.
 
-Prerequisites
--------------
-
-Which software you need to compile and use LAMMPS strongly depends on
-which :doc:`features and settings <Build_settings>` and which
-:doc:`optional packages <Packages_list>` you are trying to include.
-Common to all is that you need a C++ and C compiler, where the C++
-compiler has to support at least the C++11 standard (note that some
-compilers require command-line flag to activate C++11 support).
-Furthermore, if you are building with CMake, you need at least CMake
-version 3.20 and a compatible build tool (make or ninja-build); if you
-are building the the legacy GNU make based build system you need GNU
-make (other make variants are not going to work since the build system
-uses features unique to GNU make) and a Unix-like build environment with
-a Bourne shell, and shell tools like "sed", "grep", "touch", "test",
-"tr", "cp", "mv", "rm", "ln", "diff" and so on. Parts of LAMMPS
-interface with or use Python version 3.6 or later.
-
-The LAMMPS developers aim to keep LAMMPS very portable and usable -
-at least in parts - on most operating systems commonly used for
-running MD simulations.  Please see the :doc:`section on portablility
-<Intro_portability>` for more details.
-
 .. toctree::
    :maxdepth: 1
 
+   Build_prerequisites
    Build_cmake
    Build_make
    Build_link

doc/src/Build_prerequisites.rst

@@ -0,0 +1,22 @@
+Prerequisites
+-------------
+
+Which software you need to compile and use LAMMPS strongly depends on
+which :doc:`features and settings <Build_settings>` and which
+:doc:`optional packages <Packages_list>` you are trying to include.
+Common to all is that you need a C++ and C compiler, where the C++
+compiler has to support at least the C++11 standard (note that some
+compilers require command-line flag to activate C++11 support).
+Furthermore, if you are building with CMake, you need at least CMake
+version 3.20 and a compatible build tool (make or ninja-build); if you
+are building the the legacy GNU make based build system you need GNU
+make (other make variants are not going to work since the build system
+uses features unique to GNU make) and a Unix-like build environment with
+a Bourne shell, and shell tools like "sed", "grep", "touch", "test",
+"tr", "cp", "mv", "rm", "ln", "diff" and so on. Parts of LAMMPS
+interface with or use Python version 3.6 or later.
+
+The LAMMPS developers aim to keep LAMMPS very portable and usable -
+at least in parts - on most operating systems commonly used for
+running MD simulations.  Please see the :doc:`section on portablility
+<Intro_portability>` for more details.

doc/src/Commands_removed.rst

@@ -1,7 +1,7 @@
 Removed commands and packages
 =============================
 
-.. contents:: \
+.. contents::
 
 ------
 
@@ -15,7 +15,7 @@ with the direct alternative (if available) and print a warning.
 LAMMPS shell
 ------------
 
-.. versionchanged:: 29Aug2024
+.. deprecated:: 29Aug2024
 
 The LAMMPS shell has been removed from the LAMMPS distribution. Users
 are encouraged to use the :ref:`LAMMPS-GUI <lammps_gui>` tool instead.
@@ -23,7 +23,7 @@ are encouraged to use the :ref:`LAMMPS-GUI <lammps_gui>` tool instead.
 i-PI tool
 ---------
 
-.. versionchanged:: 27Jun2024
+.. deprecated:: 27Jun2024
 
 The i-PI tool has been removed from the LAMMPS distribution.  Instead,
 instructions to install i-PI from PyPI via pip are provided.

doc/src/Errors_details.rst

@@ -159,13 +159,17 @@ angle, dihedral, or improper with just one atom in the actual
 sub-domain.  Typically, this cutoff is set to the largest cutoff from
 the :doc:`pair style(s) <pair_style>` plus the :doc:`neighbor list skin
 distance <neighbor>` and will typically be sufficient for all bonded
-interactions.  But if the pair style cutoff is small, this may not be
+interactions.  But if the pair style cutoff is small (e.g. with a
-enough.  LAMMPS will print a warning in this case using some heuristic
+repulsive-only Lennard-Jones potential) this may not be enough.  It is
-based on the equilibrium bond length, but that still may not be
+even worse if there is no pair style defined (or the pair style is set
-sufficient for cases where the force constants are small and thus bonds
+to "none"), since then there will be no ghost atoms created at all.
-may be stretched very far.  The communication cutoff can be adjusted
+
-with :doc:`comm_modify cutoff \<value\> <comm_modify>`, but setting this
+The communication cutoff can be set or adjusted with :doc:`comm_modify
-too large will waste CPU time and memory.
+cutoff \<value\> <comm_modify>`, but setting this too large will waste
+CPU time and memory.  LAMMPS will print warnings in these cases.  For
+bonds it uses some heuristic based on the equilibrium bond length, but
+that still may not be sufficient for cases where the force constants are
+small and thus bonds may be stretched very far.
 
 .. _hint09:
 

doc/src/Howto_lammps_gui.rst

@@ -308,7 +308,10 @@ of the *Output* window showing how many warnings and errors were
 detected and how many lines the entire output has.  By clicking on the
 button on the right with the warning symbol or by using the keyboard
 shortcut `Ctrl-N` (`Command-N` on macOS), you can jump to the next
-line with a warning or error.
+line with a warning or error.  If there is a URL pointing to additional
+explanations in the online manual, that URL will be highlighted and
+double-clicking on it shall open the corresponding manual page in
+the web browser.  The option is also available from the context menu.
 
 By default, the *Output* window is replaced each time a run is started.
 The runs are counted and the run number for the current run is displayed

doc/src/pair_lj_pirani.rst

@@ -74,7 +74,7 @@ electrostatic interactions.  If these are desired, this pair style
 should be used along with a Coulomb pair style like
 :doc:`pair styles coul/cut or coul/long <pair_coul>` by using
 :doc:`pair style hybrid/overlay <pair_hybrid>` and a suitable
-kspace style :doc:`<kspace_style>`, if needed.
+:doc:`kspace style <kspace_style>`, if needed.
 
 As discussed in :ref:`(Pirani) <Pirani>`, analysis of a variety of
 systems showed that :math:`\alpha= 4` generally works very well.  In

examples/COUPLE/plugin/liblammpsplugin.c

@@ -144,6 +144,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(find_pair_neighlist);
   ADDSYM(find_fix_neighlist);
   ADDSYM(find_compute_neighlist);
+  ADDSYM(request_single_neighlist);
   ADDSYM(neighlist_num_elements);
   ADDSYM(neighlist_element_neighbors);
 

examples/COUPLE/plugin/liblammpsplugin.h

@@ -94,6 +94,17 @@ enum _LMP_VAR_CONST {
   LMP_VAR_STRING = 3  /*!< return value will be a string (catch-all) */
 };
 
+/** Neighbor list settings constants
+ *
+ * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``,
+ * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and
+ * ``examples/COUPLE/plugin/liblammpsplugin.h`` */
+
+enum _LMP_NEIGH_CONST {
+  LMP_NEIGH_HALF = 0,  /*!< request (default) half neighbor list */
+  LMP_NEIGH_FULL = 1,  /*!< request full neighbor list */
+};
+
 #ifdef __cplusplus
 extern "C" {
 #endif
@@ -189,14 +200,17 @@ struct _liblammpsplugin {
  * caller must match to how LAMMPS library is built */
 
 #if !defined(LAMMPS_BIGBIG)
- int (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
+ int (*create_atoms)(void *, int, const int *, const int *, const double *, const double *,
+                     const int *, int);
 #else
-  int (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int);
+  int (*create_atoms)(void *, int, const int64_t *, const int *, const double *, const double *,
+                      const int64_t *, int);
 #endif
 
   int (*find_pair_neighlist)(void *, const char *, int, int, int);
   int (*find_fix_neighlist)(void *, const char *, int);
   int (*find_compute_neighlist)(void *, const char *, int);
+  int (*request_single_neighlist)(void *, const char *, int, double);
   int (*neighlist_num_elements)(void *, int);
   void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **);
 

fortran/lammps.f90

@@ -74,7 +74,9 @@ MODULE LIBLAMMPS
     LMP_VAR_EQUAL = 0, &      ! equal-style variables (and compatible)
     LMP_VAR_ATOM = 1, &       ! atom-style variables
     LMP_VAR_VECTOR = 2, &     ! vector variables
-    LMP_VAR_STRING = 3        ! string variables (everything else)
+    LMP_VAR_STRING = 3, &     ! string variables (everything else)
+    LMP_NEIGH_HALF = 0, &     ! request (default) half neighbor list
+    LMP_NEIGH_FULL = 1        ! request full neighbor list
 
   ! Constants we set once (in the constructor) and never need to check again
   INTEGER(c_int), SAVE :: SIZE_TAGINT, SIZE_BIGINT, SIZE_IMAGEINT
@@ -195,10 +197,11 @@ MODULE LIBLAMMPS
     PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig
     GENERIC   :: create_atoms           => lmp_create_atoms_int, &
                                            lmp_create_atoms_bigbig
-    PROCEDURE :: find_pair_neighlist    => lmp_find_pair_neighlist
+    PROCEDURE :: find_pair_neighlist         => lmp_find_pair_neighlist
-    PROCEDURE :: find_fix_neighlist     => lmp_find_fix_neighlist
+    PROCEDURE :: find_fix_neighlist          => lmp_find_fix_neighlist
-    PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist
+    PROCEDURE :: find_compute_neighlist      => lmp_find_compute_neighlist
-    PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements
+    PROCEDURE :: request_single_neighlist    => lmp_request_single_neighlist
+    PROCEDURE :: neighlist_num_elements      => lmp_neighlist_num_elements
     PROCEDURE :: neighlist_element_neighbors => lmp_neighlist_element_neighbors
     PROCEDURE :: version                => lmp_version
     PROCEDURE, NOPASS :: get_os_info    => lmp_get_os_info
@@ -778,6 +781,15 @@ MODULE LIBLAMMPS
       INTEGER(c_int) :: lammps_find_compute_neighlist
     END FUNCTION lammps_find_compute_neighlist
 
+    FUNCTION lammps_request_single_neighlist(handle, id, flags, cutoff) BIND(C)
+      IMPORT :: c_int, c_double, c_ptr
+      IMPLICIT NONE
+      TYPE(c_ptr), VALUE :: handle, id
+      INTEGER(c_int), VALUE :: flags
+      REAL(c_double), VALUE :: cutoff
+      INTEGER(c_int) :: lammps_request_single_neighlist
+    END FUNCTION lammps_request_single_neighlist
+
     FUNCTION lammps_neighlist_num_elements(handle, idx) BIND(C)
       IMPORT :: c_ptr, c_int
       TYPE(c_ptr), VALUE :: handle
@@ -2942,6 +2954,36 @@ CONTAINS
     CALL lammps_free(Cid)
   END FUNCTION lmp_find_compute_neighlist
 
+  ! equivalent function to lammps_request_single_neighlist
+  INTEGER(c_int) FUNCTION lmp_request_single_neighlist(self, id, flags, cutoff) RESULT(idx)
+    CLASS(lammps), INTENT(IN) :: self
+    CHARACTER(LEN=*), INTENT(IN) :: id
+    INTEGER(c_int), INTENT(IN), OPTIONAL :: flags
+    REAL(c_double), INTENT(IN), OPTIONAL :: cutoff
+    TYPE(c_ptr) :: Cid
+    INTEGER(c_int) :: Cflags
+    REAL(c_double) :: Ccutoff
+
+    IF (PRESENT(flags)) THEN
+        Cflags = flags
+    ELSE
+        Cflags = LMP_NEIGH_HALF
+    END IF
+    IF (PRESENT(cutoff)) THEN
+        Ccutoff = cutoff
+    ELSE
+        Ccutoff = 1.0_c_double
+    END IF
+
+    Cid = f2c_string(id)
+    idx = lammps_request_single_neighlist(self%handle, Cid, Cflags, Ccutoff)
+    IF (idx < 0) THEN
+      CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
+        'neighbor list build failed [Fortran/request_single_neighlist]')
+    END IF
+    CALL lammps_free(Cid)
+  END FUNCTION lmp_request_single_neighlist
+
   INTEGER(c_int) FUNCTION lmp_neighlist_num_elements(self, idx) RESULT(inum)
     CLASS(lammps), INTENT(IN) :: self
     INTEGER(c_int), INTENT(IN) :: idx

lib/scafacos/Install.py

@@ -16,11 +16,12 @@ parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wra
 
 # settings
 
-version = "1.0.1"
+version = "1.0.4"
 
 # known checksums for different ScaFaCoS versions. used to validate the download.
 checksums = { \
-        '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738' \
+        '1.0.1' : 'bd46d74e3296bd8a444d731bb10c1738', \
+        '1.0.4' : '23867540ec32e63ce71d6ecc105278d2', \
         }
 
 # extra help message

src/EXTRA-PAIR/pair_lj_pirani.cpp

@@ -39,7 +39,7 @@ using MathSpecial::square;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJPirani::PairLJPirani(LAMMPS *lmp) : Pair(lmp)
+PairLJPirani::PairLJPirani(LAMMPS *lmp) : Pair(lmp), cut_respa(nullptr)
 {
   respa_enable = 1;
   born_matrix_enable = 0;
@@ -95,7 +95,7 @@ void PairLJPirani::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
-  double rsq, forcelj, factor_lj;
+  double rsq, factor_lj;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   double r, rx, n_x;
@@ -208,13 +208,12 @@ void PairLJPirani::compute_inner()
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
-  double rsq, r2inv, r6inv, forcelj, factor_lj, rsw;
+  double rsq, factor_lj, rsw;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   double r, rx, n_x;
   double pow_rx_n_x, pow_rx_gamma;
   double filj1, filj2, filj3, filj4, filj5, filj6, forceilj;
-  double ilj1, ilj2;
   double fxtmp, fytmp, fztmp;
 
   double **x = atom->x;
@@ -315,13 +314,12 @@ void PairLJPirani::compute_middle()
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
-  double rsq, r2inv, r6inv, forcelj, factor_lj, rsw;
+  double rsq, factor_lj, rsw;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   double r, rx, n_x;
   double pow_rx_n_x, pow_rx_gamma;
   double filj1, filj2, filj3, filj4, filj5, filj6, forceilj;
-  double ilj1, ilj2;
   double fxtmp, fytmp, fztmp;
 
   double **x = atom->x;
@@ -430,7 +428,7 @@ void PairLJPirani::compute_outer(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
-  double rsq, r2inv, r6inv, forcelj, factor_lj, rsw;
+  double rsq, factor_lj, rsw;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   double r, rx, n_x;

src/OPENMP/pair_lj_pirani_omp.h

@@ -17,7 +17,7 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/pirani,PairLJPirani);
+PairStyle(lj/pirani/omp,PairLJPiraniOMP);
 // clang-format on
 #else
 

src/comm_brick.cpp

@@ -209,8 +209,8 @@ void CommBrick::setup()
 
   double cut = get_comm_cutoff();
   if ((cut == 0.0) && (me == 0))
-    error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
+    error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms will be generated. "
-                   "will be generated. Atoms may get lost.");
+                   "Energies and forces may be wrong and atoms may get lost.");
 
   if (mode == Comm::MULTI) {
     double **cutcollectionsq = neighbor->cutcollectionsq;

src/comm_tiled.cpp

@@ -280,8 +280,8 @@ void CommTiled::setup()
 
   double cut = get_comm_cutoff();
   if ((cut == 0.0) && (me == 0))
-    error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
+    error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms will be generated. "
-                   "will be generated. Atoms may get lost.");
+                   "Energies and forces may be wrong and atoms may get lost.");
 
   if (triclinic == 0) cutghost[0] = cutghost[1] = cutghost[2] = cut;
   else {

tools/lammps-gui/flagwarnings.cpp

@@ -23,18 +23,22 @@
 // workaround for Qt-5.12
 #if QT_VERSION < QT_VERSION_CHECK(5, 14, 0)
 namespace QColorConstants {
-const QColor Red = QColor::fromRgb(0xff, 0x00, 0x00);
+const QColor Red  = QColor::fromRgb(0xff, 0x00, 0x00);
+const QColor Blue = QColor::fromRgb(0x00, 0x00, 0xff);
 } // namespace QColorConstants
 #endif
 
 FlagWarnings::FlagWarnings(QLabel *label, QTextDocument *parent) :
-    QSyntaxHighlighter(parent), isWarning(QStringLiteral("^(ERROR|WARNING).*$")), summary(label),
+    QSyntaxHighlighter(parent), isWarning(QStringLiteral("^(ERROR|WARNING).*$")),
+    isURL(QStringLiteral("^.*(https://docs.lammps.org/err[0-9]+).*$")), summary(label),
     document(parent)
 {
     nwarnings = nlines = 0;
 
     formatWarning.setForeground(QColorConstants::Red);
     formatWarning.setFontWeight(QFont::Bold);
+    formatURL.setForeground(QColorConstants::Blue);
+    formatURL.setFontWeight(QFont::Bold);
 }
 
 void FlagWarnings::highlightBlock(const QString &text)
@@ -42,11 +46,20 @@ void FlagWarnings::highlightBlock(const QString &text)
     // nothing to do for empty lines
     if (text.isEmpty()) return;
 
+    // highlight errors or warnings
     auto match = isWarning.match(text);
     if (match.hasMatch()) {
         ++nwarnings;
         setFormat(match.capturedStart(0), match.capturedLength(0), formatWarning);
     }
+
+    // highlight ErrorURL links
+    match = isURL.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatURL);
+    }
+
+    // update error summary label
     if (document && summary) {
         summary->setText(
             QString("%1 Warnings / Errors - %2 Lines").arg(nwarnings).arg(document->lineCount()));

tools/lammps-gui/flagwarnings.h

@@ -33,7 +33,9 @@ protected:
 
 private:
     QRegularExpression isWarning;
+    QRegularExpression isURL;
     QTextCharFormat formatWarning;
+    QTextCharFormat formatURL;
     QLabel *summary;
     QTextDocument *document;
     int nwarnings, nlines;

tools/lammps-gui/help_index.table

@@ -42,6 +42,7 @@ angle_lepton.html angle_style lepton
 angle_lepton.html angle_style lepton/omp
 angle_mesocnt.html angle_style mesocnt
 angle_mm3.html angle_style mm3
+angle_mwlc.html angle_style mwlc
 angle_none.html angle_style none
 angle_quartic.html angle_style quartic
 angle_quartic.html angle_style quartic/omp
@@ -129,6 +130,7 @@ atom_modify.html atom_modify
 atom_style.html atom_style
 balance.html balance
 bond_bpm_rotational.html bond_style bpm/rotational
+bond_bpm_spring_plastic.html bond_style bpm/spring/plastic
 bond_bpm_spring.html bond_style bpm/spring
 bond_class2.html bond_style class2
 bond_class2.html bond_style class2/kk
@@ -233,6 +235,8 @@ compute_event_displace.html compute event/displace
 compute_fabric.html compute fabric
 compute_fep.html compute fep
 compute_fep_ta.html compute fep/ta
+compute_gaussian_grid_local.html compute gaussian/grid/local
+compute_gaussian_grid_local.html compute gaussian/grid/local/kk
 compute_global_atom.html compute global/atom
 compute_group_group.html compute group/group
 compute_gyration_chunk.html compute gyration/chunk
@@ -315,7 +319,9 @@ compute_smd_vol.html compute smd/vol
 compute_sna_atom.html compute sna/atom
 compute_sna_atom.html compute snad/atom
 compute_sna_atom.html compute sna/grid
+compute_sna_atom.html compute sna/grid/kk
 compute_sna_atom.html compute sna/grid/local
+compute_sna_atom.html compute sna/grid/local/kk
 compute_sna_atom.html compute snap
 compute_sna_atom.html compute snav/atom
 compute_sph_e_atom.html compute sph/e/atom
@@ -358,6 +364,7 @@ compute_temp_sphere.html compute temp/sphere
 compute_temp_uef.html compute temp/uef
 compute_ti.html compute ti
 compute_torque_chunk.html compute torque/chunk
+compute_vacf_chunk.html compute vacf/chunk
 compute_vacf.html compute vacf
 compute_vcm_chunk.html compute vcm/chunk
 compute_viscosity_cos.html compute viscosity/cos
@@ -396,6 +403,7 @@ dihedral_hybrid.html dihedral_style hybrid/kk
 dihedral_lepton.html dihedral_style lepton
 dihedral_lepton.html dihedral_style lepton/omp
 dihedral_multi_harmonic.html dihedral_style multi/harmonic
+dihedral_multi_harmonic.html dihedral_style multi/harmonic/kk
 dihedral_multi_harmonic.html dihedral_style multi/harmonic/omp
 dihedral_nharmonic.html dihedral_style nharmonic
 dihedral_nharmonic.html dihedral_style nharmonic/omp
@@ -436,6 +444,7 @@ dump.html dump custom
 dump.html dump custom/gz
 dump.html dump custom/zstd
 dump.html dump dcd
+dump.html dump extxyz
 dump.html dump grid
 dump.html dump grid/vtk
 dump.html dump local
@@ -487,7 +496,9 @@ fix_brownian.html fix brownian/asphere
 fix_brownian.html fix brownian/sphere
 fix_charge_regulation.html fix charge/regulation
 fix_cmap.html fix cmap
+fix_cmap.html fix cmap/kk
 fix_colvars.html fix colvars
+fix_colvars.html fix colvars/kk
 fix_controller.html fix controller
 fix_damping_cundall.html fix damping/cundall
 fix_deform_pressure.html fix deform/pressure
@@ -504,6 +515,7 @@ fix_drude_transform.html fix drude/transform/direct
 fix_drude_transform.html fix drude/transform/inverse
 fix_dt_reset.html fix dt/reset
 fix_dt_reset.html fix dt/reset/kk
+fix_efield_lepton.html fix efield/lepton
 fix_efield.html fix efield
 fix_efield.html fix efield/kk
 fix_efield.html fix efield/tip4p
@@ -614,6 +626,7 @@ fix_nve_dotc_langevin.html fix nve/dotc/langevin
 fix_nve_dot.html fix nve/dot
 fix_nve_eff.html fix nve/eff
 fix_nve_limit.html fix nve/limit
+fix_nve_limit.html fix nve/limit/kk
 fix_nve_line.html fix nve/line
 fix_nve_manifold_rattle.html fix nve/manifold/rattle
 fix_nve_noforce.html fix nve/noforce
@@ -647,7 +660,9 @@ fix_pafi.html fix pafi
 fix_pair.html fix pair
 fix_phonon.html fix phonon
 fix_pimd.html fix pimd/langevin
+fix_pimd.html fix pimd/langevin/bosonic
 fix_pimd.html fix pimd/nvt
+fix_pimd.html fix pimd/nvt/bosonic
 fix_planeforce.html fix planeforce
 fix_plumed.html fix plumed
 fix_poems.html fix poems
@@ -670,6 +685,8 @@ fix_qeq_comb.html fix qeq/comb/omp
 fix_qeq_reaxff.html fix qeq/reaxff
 fix_qeq_reaxff.html fix qeq/reaxff/kk
 fix_qeq_reaxff.html fix qeq/reaxff/omp
+fix_qeq_rel_reaxff.html fix qeq/rel/reaxff
+fix_qeq.html fix qeq/ctip
 fix_qeq.html fix qeq/dynamic
 fix_qeq.html fix qeq/fire
 fix_qeq.html fix qeq/point
@@ -677,11 +694,13 @@ fix_qeq.html fix qeq/shielded
 fix_qeq.html fix qeq/slater
 fix_qmmm.html fix qmmm
 fix_qtb.html fix qtb
+fix_qtpie_reaxff.html fix qtpie/reaxff
 fix_reaxff_bonds.html fix reaxff/bonds
 fix_reaxff_bonds.html fix reaxff/bonds/kk
 fix_reaxff_species.html fix reaxff/species
 fix_reaxff_species.html fix reaxff/species/kk
 fix_recenter.html fix recenter
+fix_recenter.html fix recenter/kk
 fix_restrain.html fix restrain
 fix_rheo_oxidation.html fix rheo/oxidation
 fix_rheo_pressure.html fix rheo/pressure
@@ -772,6 +791,7 @@ fix_wall_reflect.html fix wall/reflect
 fix_wall_reflect.html fix wall/reflect/kk
 fix_wall_reflect_stochastic.html fix wall/reflect/stochastic
 fix_wall_region.html fix wall/region
+fix_wall_region.html fix wall/region/kk
 fix_wall.html fix wall/colloid
 fix_wall.html fix wall/harmonic
 fix_wall.html fix wall/lepton
@@ -783,6 +803,7 @@ fix_wall.html fix wall/morse
 fix_wall.html fix wall/table
 fix_wall_srd.html fix wall/srd
 fix_widom.html fix widom
+geturl.html geturl
 group2ndx.html group2ndx
 group2ndx.html ndx2group
 group.html group
@@ -919,6 +940,7 @@ pair_born.html pair_style born/gpu
 pair_born.html pair_style born/omp
 pair_bpm_spring.html pair_style bpm/spring
 pair_brownian.html pair_style brownian
+pair_brownian.html pair_style brownian/kk
 pair_brownian.html pair_style brownian/omp
 pair_brownian.html pair_style brownian/poly
 pair_brownian.html pair_style brownian/poly/omp
@@ -983,6 +1005,7 @@ pair_comb.html pair_style comb/omp
 pair_cosine_squared.html pair_style cosine/squared
 pair_coul_diel.html pair_style coul/diel
 pair_coul_diel.html pair_style coul/diel/omp
+pair_coul.html pair_style coul/ctip
 pair_coul.html pair_style coul/cut
 pair_coul.html pair_style coul/cut/global
 pair_coul.html pair_style coul/cut/global/omp
@@ -1049,6 +1072,7 @@ pair_dipole.html pair_style lj/long/dipole/long
 pair_dipole.html pair_style lj/sf/dipole/sf
 pair_dipole.html pair_style lj/sf/dipole/sf/gpu
 pair_dipole.html pair_style lj/sf/dipole/sf/omp
+pair_dispersion_d3.html pair_style dispersion/d3
 pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long
 pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long/gpu
 pair_dpd_ext.html pair_style dpd/ext
@@ -1153,8 +1177,12 @@ pair_gw.html pair_style gw/zbl
 pair_harmonic_cut.html pair_style harmonic/cut
 pair_harmonic_cut.html pair_style harmonic/cut/omp
 pair_hbond_dreiding.html pair_style hbond/dreiding/lj
+pair_hbond_dreiding.html pair_style hbond/dreiding/lj/angleoffset
+pair_hbond_dreiding.html pair_style hbond/dreiding/lj/angleoffset/omp
 pair_hbond_dreiding.html pair_style hbond/dreiding/lj/omp
 pair_hbond_dreiding.html pair_style hbond/dreiding/morse
+pair_hbond_dreiding.html pair_style hbond/dreiding/morse/angleoffset
+pair_hbond_dreiding.html pair_style hbond/dreiding/morse/angleoffset/omp
 pair_hbond_dreiding.html pair_style hbond/dreiding/morse/omp
 pair_hdnnp.html pair_style hdnnp
 pair_hybrid.html pair_style hybrid
@@ -1236,6 +1264,8 @@ pair_lj_long.html pair_style lj/long/coul/long/omp
 pair_lj_long.html pair_style lj/long/coul/long/opt
 pair_lj_long.html pair_style lj/long/tip4p/long
 pair_lj_long.html pair_style lj/long/tip4p/long/omp
+pair_lj_pirani.html pair_style lj/pirani
+pair_lj_pirani.html pair_style lj/pirani/omp
 pair_lj_relres.html pair_style lj/relres
 pair_lj_relres.html pair_style lj/relres/omp
 pair_lj.html pair_style lj/cut
@@ -1469,6 +1499,7 @@ quit.html quit
 read_data.html read_data
 read_dump.html read_dump
 read_restart.html read_restart
+region2vmd.html region2vmd
 region.html region
 replicate.html replicate
 rerun.html rerun

tools/lammps-gui/lammps-gui.appdata.xml

@@ -62,7 +62,10 @@
         Add option to visualize molecules defined through the molecule command
         Add text fields for editing plot title and axis labels for charts
         Add option to automatically open tutorial websites (enabled by default)
+        Add citation reminder comment to empty documents and the About dialog currently pointing to arXiv.
         Add preferences tab for charts to set default for title, plot colors, smooth/raw plot, smooth params
+        Highlight error URLs with pointers to additional explanations in log window
+        Double-click on highlighted URL opens it in web browser. Also available via context menu.
       </description>
     </release>
      <release version="1.6.12" timestamp="1734890080">

tools/lammps-gui/lammpsgui.cpp

@@ -68,6 +68,8 @@
 
 static const QString blank(" ");
 static constexpr int BUFLEN = 256;
+static const QString citeme("# When using LAMMPS-GUI in your project, please cite: "
+                            "https://arxiv.org/abs/2503.14020\n");
 
 LammpsGui::LammpsGui(QWidget *parent, const QString &filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
@@ -78,6 +80,8 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) :
 {
     docver = "";
     ui->setupUi(this);
+    ui->textEdit->document()->setPlainText(citeme);
+    ui->textEdit->document()->setModified(false);
     this->setCentralWidget(ui->textEdit);
     highlighter = new Highlighter(ui->textEdit->document());
     capturer    = new StdCapture;
@@ -413,7 +417,8 @@ LammpsGui::~LammpsGui()
 void LammpsGui::new_document()
 {
     current_file.clear();
-    ui->textEdit->document()->setPlainText(QString());
+    ui->textEdit->document()->setPlainText(citeme);
+    ui->textEdit->document()->setModified(false);
 
     if (lammps.is_running()) {
         stop_run();
@@ -1487,10 +1492,10 @@ void LammpsGui::about()
         info       = std::string(info, start, end - start);
     }
 
+    info += citeme.toStdString();
     to_clipboard += info.c_str();
 #if QT_CONFIG(clipboard)
     QGuiApplication::clipboard()->setText(to_clipboard);
-    info += "(Note: this text has been copied to the clipboard)\n";
 #endif
 
     QMessageBox msg;

tools/lammps-gui/logwindow.cpp

@@ -18,6 +18,7 @@
 
 #include <QAction>
 #include <QApplication>
+#include <QDesktopServices>
 #include <QFile>
 #include <QFileDialog>
 #include <QGridLayout>
@@ -37,6 +38,7 @@
 
 const QString LogWindow::yaml_regex =
     QStringLiteral("^(keywords:.*$|data:$|---$|\\.\\.\\.$|  - \\[.*\\]$)");
+const QString LogWindow::url_regex = QStringLiteral("^.*(https://docs.lammps.org/err[0-9]+).*$");
 
 LogWindow::LogWindow(const QString &_filename, QWidget *parent) :
     QPlainTextEdit(parent), filename(_filename), warnings(nullptr)
@@ -198,8 +200,53 @@ void LogWindow::extract_yaml()
     file.close();
 }
 
+void LogWindow::open_errorurl()
+{
+    if (!errorurl.isEmpty()) QDesktopServices::openUrl(QUrl(errorurl));
+}
+
+void LogWindow::mouseDoubleClickEvent(QMouseEvent *event)
+{
+    if (event->button() == Qt::LeftButton) {
+        // select the entire word (non-space text) under the cursor
+        // we need to do it in this complicated way, since QTextCursor does not recognize
+        // special characters as part of a word.
+        auto cursor = textCursor();
+        auto line   = cursor.block().text();
+        int begin   = qMin(cursor.positionInBlock(), line.length() - 1);
+
+        while (begin >= 0) {
+            if (line[begin].isSpace()) break;
+            --begin;
+        }
+
+        int end = begin + 1;
+        while (end < line.length()) {
+            if (line[end].isSpace()) break;
+            ++end;
+        }
+        cursor.setPosition(cursor.position() - cursor.positionInBlock() + begin + 1);
+        cursor.movePosition(QTextCursor::NextCharacter, QTextCursor::KeepAnchor, end - begin - 1);
+
+        auto text = cursor.selectedText();
+        auto url  = QRegularExpression(url_regex).match(text);
+        if (url.hasMatch()) {
+            errorurl = url.captured(1);
+            if (!errorurl.isEmpty()) {
+                QDesktopServices::openUrl(QUrl(errorurl));
+                return;
+            }
+        }
+    }
+    // forward event to parent class for all unhandled cases
+    QPlainTextEdit::mouseDoubleClickEvent(event);
+}
+
 void LogWindow::contextMenuEvent(QContextMenuEvent *event)
 {
+    // reposition the cursor here, but only if there is no active selection
+    if (!textCursor().hasSelection()) setTextCursor(cursorForPosition(event->pos()));
+
     // show augmented context menu
     auto *menu = createStandardContextMenu();
     menu->addSeparator();
@@ -214,6 +261,15 @@ void LogWindow::contextMenuEvent(QContextMenuEvent *event)
         action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_Y));
         connect(action, &QAction::triggered, this, &LogWindow::extract_yaml);
     }
+
+    // process line of text where the cursor is
+    auto text = textCursor().block().text().replace('\t', ' ').trimmed();
+    auto url  = QRegularExpression(url_regex).match(text);
+    if (url.hasMatch()) {
+        errorurl = url.captured(1);
+        action   = menu->addAction("Open &URL in Web Browser", this, &LogWindow::open_errorurl);
+        action->setIcon(QIcon(":/icons/help-browser.png"));
+    }
     action = menu->addAction("&Jump to next warning or error", this, &LogWindow::next_warning);
     action->setIcon(QIcon(":/icons/warning.png"));
     action->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_N));

tools/lammps-gui/logwindow.h

@@ -32,16 +32,20 @@ private slots:
     void save_as();
     void stop_run();
     void next_warning();
+    void open_errorurl();
 
 protected:
     void closeEvent(QCloseEvent *event) override;
+    void mouseDoubleClickEvent(QMouseEvent *event) override;
     void contextMenuEvent(QContextMenuEvent *event) override;
     bool eventFilter(QObject *watched, QEvent *event) override;
     bool check_yaml();
 
 private:
     QString filename;
+    QString errorurl;
     static const QString yaml_regex;
+    static const QString url_regex;
     FlagWarnings *warnings;
     QLabel *summary;
 };

tools/lammps-gui/org.lammps.lammps-gui.yml

@@ -1,6 +1,6 @@
 id: org.lammps.lammps-gui
 runtime: org.kde.Platform
-runtime-version: "5.15-23.08"
+runtime-version: "5.15-24.08"
 sdk: org.kde.Sdk
 command: lammps-gui
 finish-args:

tools/swig/lammps.i

@@ -95,6 +95,17 @@ enum _LMP_VAR_CONST {
   LMP_VAR_STRING = 3        /*!< return value will be a string (catch-all) */
 };
 
+/** Neighbor list settings constants
+ *
+ * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``,
+ * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and
+ * ``examples/COUPLE/plugin/liblammpsplugin.h`` */
+
+enum _LMP_NEIGH_CONST {
+  LMP_NEIGH_HALF = 0,  /*!< request (default) half neighbor list */
+  LMP_NEIGH_FULL = 1,  /*!< request full neighbor list */
+};
+
 /*
  extern void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr);
 */
@@ -143,32 +154,34 @@ extern int    lammps_set_string_variable(void *, const char *, const char *);
 extern int    lammps_set_internal_variable(void *, const char *, double);
 extern int    lammps_variable_info(void *handle, int idx, char *buf, int bufsize);
 extern double lammps_eval(void *handle, const char *expr);
+
 extern void   lammps_clearstep_compute(void *handle);
 extern void   lammps_addstep_compute(void *handle, void *nstep);
 extern void   lammps_addstep_compute_all(void *handle, void *nstep);
 
-extern void   lammps_gather_atoms(void *, char *, int, int, void *);
+extern void   lammps_gather_atoms(void *, const char *, int, int, void *);
-extern void   lammps_gather_atoms_concat(void *, char *, int, int, void *);
+extern void   lammps_gather_atoms_concat(void *, const char *, int, int, void *);
-extern void   lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_gather_atoms_subset(void *, const char *, int, int, int, int *, void *);
-extern void   lammps_scatter_atoms(void *, char *, int, int, void *);
+extern void   lammps_scatter_atoms(void *, const char *, int, int, void *);
-extern void   lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_scatter_atoms_subset(void *, const char *, int, int, int, int *, void *);
 extern void   lammps_gather_bonds(void *handle, void *data);
 extern void   lammps_gather_angles(void *handle, void *data);
 extern void   lammps_gather_dihedrals(void *handle, void *data);
 extern void   lammps_gather_impropers(void *handle, void *data);
-extern void   lammps_gather(void *, char *, int, int, void *);
+extern void   lammps_gather(void *, const char *, int, int, void *);
-extern void   lammps_gather_concat(void *, char *, int, int, void *);
+extern void   lammps_gather_concat(void *, const char *, int, int, void *);
-extern void   lammps_gather_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_gather_subset(void *, const char *, int, int, int, int *, void *);
-extern void   lammps_scatter(void *, char *, int, int, void *);
+extern void   lammps_scatter(void *, const char *, int, int, void *);
-extern void   lammps_scatter_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_scatter_subset(void *, const char *, int, int, int, int *, void *);
-extern int    lammps_create_atoms(void *handle, int n, int *id, int *type,
+extern int    lammps_create_atoms(void *handle, int n, const int *id, const int *type,
-                           double *x, double *v, int *image, int bexpand);
+                                  const double *x, const double *v, const int *image, int bexpand);
 /*
  extern int    lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
-extern int    lammps_find_pair_neighlist(void*, char *, int, int, int);
+extern int    lammps_find_pair_neighlist(void *, const char *, int, int, int);
-extern int    lammps_find_fix_neighlist(void*, char *, int);
+extern int    lammps_find_fix_neighlist(void *, const char *, int);
-extern int    lammps_find_compute_neighlist(void*, char *, int);
+extern int    lammps_find_compute_neighlist(void *, const char *, int);
-extern int    lammps_neighlist_num_elements(void*, int);
+extern int    lammps_request_single_neighlist(void *, const char *, int, double);
+extern int    lammps_neighlist_num_elements(void *, int);
 extern void   lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
 
 extern int    lammps_version(void *handle);
@@ -344,27 +357,28 @@ extern void   lammps_clearstep_compute(void *handle);
 extern void   lammps_addstep_compute(void *handle, void *nstep);
 extern void   lammps_addstep_compute_all(void *handle, void *nstep);
 
-extern void   lammps_gather_atoms(void *, char *, int, int, void *);
+extern void   lammps_gather_atoms(void *, const char *, int, int, void *);
-extern void   lammps_gather_atoms_concat(void *, char *, int, int, void *);
+extern void   lammps_gather_atoms_concat(void *, const char *, int, int, void *);
-extern void   lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_gather_atoms_subset(void *, const char *, int, int, int, int *, void *);
-extern void   lammps_scatter_atoms(void *, char *, int, int, void *);
+extern void   lammps_scatter_atoms(void *, const char *, int, int, void *);
-extern void   lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_scatter_atoms_subset(void *, const char *, int, int, int, int *, void *);
 extern void   lammps_gather_bonds(void *handle, void *data);
 extern void   lammps_gather_angles(void *handle, void *data);
 extern void   lammps_gather_dihedrals(void *handle, void *data);
 extern void   lammps_gather_impropers(void *handle, void *data);
-extern void   lammps_gather(void *, char *, int, int, void *);
+extern void   lammps_gather(void *, const char *, int, int, void *);
-extern void   lammps_gather_concat(void *, char *, int, int, void *);
+extern void   lammps_gather_concat(void *, const char *, int, int, void *);
-extern void   lammps_gather_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_gather_subset(void *, const char *, int, int, int, int *, void *);
-extern void   lammps_scatter(void *, char *, int, int, void *);
+extern void   lammps_scatter(void *, const char *, int, int, void *);
-extern void   lammps_scatter_subset(void *, char *, int, int, int, int *, void *);
+extern void   lammps_scatter_subset(void *, const char *, int, int, int, int *, void *);
-extern int    lammps_create_atoms(void *handle, int n, int *id, int *type,
+extern int    lammps_create_atoms(void *handle, int n, const int *id, const int *type,
-                           double *x, double *v, int *image, int bexpand);
+                                  const double *x, const double *v, const int *image, int bexpand);
 /*
  extern int    lammps_create_atoms(void *handle, int n, int64_t *id, int *type, */
-extern int    lammps_find_pair_neighlist(void*, char *, int, int, int);
+extern int    lammps_find_pair_neighlist(void*, const char *, int, int, int);
-extern int    lammps_find_fix_neighlist(void*, char *, int);
+extern int    lammps_find_fix_neighlist(void*, const char *, int);
-extern int    lammps_find_compute_neighlist(void*, char *, int);
+extern int    lammps_find_compute_neighlist(void*, const char *, int);
+extern int    lammps_request_single_neighlist(void *, const char *, int, double);
 extern int    lammps_neighlist_num_elements(void*, int);
 extern void   lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** );
 

tools/tabulate/angle_harmonic_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import AngleTabulate
 

tools/tabulate/bond_morse_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import BondTabulate
 

tools/tabulate/dihedral_harmonic_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import DihedralTabulate
 

tools/tabulate/pair_bi_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python3
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import PairTabulate
 import sys

tools/tabulate/pair_hybrid_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import PairTabulate
 

tools/tabulate/pair_lj_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import PairTabulate
 

tools/tabulate/pair_zbladd_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import PairTabulate
 

tools/tabulate/plot_forces.py

@@ -1,5 +1,17 @@
 #!/usr/bin/env python3
 # -*- coding: utf-8 -*-
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 # Author:  Germain Clavier (Unicaen), germain.clavier at unicaen.fr
 
 """

tools/tabulate/wall_harmonic_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import WallTabulate
 

tools/tabulate/wall_multi_tabulate.py

@@ -1,4 +1,16 @@
 #!/usr/bin/env python
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   https://www.lammps.org/ Sandia National Laboratories
+#   LAMMPS Development team: developers@lammps.org
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
 
 from tabulate import WallTabulate
 import os, sys

unittest/commands/test_kim_commands.cpp

@@ -636,7 +636,7 @@ TEST_F(KimCommandsTest, kim_query)
             "temperature_units=[K]");
     END_HIDE_OUTPUT();
 
-    ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.654960564704273e-05"));
+    ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.656579473023212e-05"));
 
     BEGIN_HIDE_OUTPUT();
     command("clear");

unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 2 Apr 2025
 tags: unstable
-date_generated: Fri Mar 18 22:17:36 2022
+date_generated: Fri Apr 25 19:44:59 2025
 epsilon: 7.5e-13
 skip_tests: gpu intel single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -35,142 +35,142 @@ pair_coeff: ! |
   2 2   1388.77 0.3623188 175.0
 extract: ! ""
 natoms: 64
-init_vdwl: 106.41860675757
+init_vdwl: -24.42807736156882
-init_coul: -129.9140700924124
+init_coul: -131.75120059001813
 init_stress: ! |-
-  -2.8069812877025680e+02 -4.4806768911794171e+02 -5.0378472147221044e+02  3.9357896002405380e+02 -4.6782123097483543e+02  1.9690042286173212e+02
+  -6.8611278946113976e+02 -8.4852099966145420e+02 -7.2493943802866158e+02  8.7199041253461814e+02 -6.9309149754481655e+02  1.0108767842057036e+03
 init_forces: ! |2
-    1  7.9125122896296922e+00 -2.1014839690852849e+00  1.0994080971957654e+01
+    1  4.7247694465962518e+00  3.8636589800094097e+00  1.1621871799061909e+01
-    2 -8.6188789139298905e+00 -1.8333074427098923e+00  6.9043233196778493e+00
+    2  9.1252156972042364e-02  4.2008105070379278e+00 -1.1980129104691510e+00
-    3  7.8498612200411868e+00 -2.1754399089581845e+01 -2.8862198492435933e+00
+    3 -1.2601754020721603e+00  9.2524682920861423e+00  7.3929409765368757e+00
-    4  6.0059474900265855e+00  2.0200604615492711e+01 -3.6502720655785064e+00
+    4 -2.0726977587259077e+00  2.9077845151833932e+00 -2.7757587746193373e+00
-    5 -1.0414088486908696e+01 -1.2032673161543727e+01 -8.1683250459138641e+00
+    5 -1.0459077110812462e+01 -1.1826792529252666e+01 -1.1083450570197344e+01
-    6  2.4526971509997360e+00  1.6151940503875748e+00  3.9699353225387135e+00
+    6  1.2136543334776942e+01  4.5849120194674704e+00  1.2079301503775022e+00
-    7  1.1484521325651471e+01  2.6251346011917382e+00 -5.0509149729671243e-01
+    7 -2.2741379605274665e+00  1.8070366300153946e+00  4.4062289068411875e+00
-    8 -8.6634039445313658e+00 -8.3084485039834881e+00  3.9070922142448175e+00
+    8 -4.7711645442680819e+00  8.7524859750982991e+00 -4.8962583041964738e+00
-    9  7.9495750681929742e+00 -9.0507972374486361e+00 -4.4437699190231843e+00
+    9  4.0328267692134583e+00  3.4040816708138846e+00 -1.8995726137368742e+00
-   10 -1.1184211738488107e+01 -2.0985043628368132e+00  8.0230797778549956e+00
+   10  7.3342970772780651e+00 -1.1625708495684536e+01  1.6641556656164258e+00
-   11  2.8166289803609963e+01 -2.6396601038400636e+01 -7.0398077372607645e+01
+   11  2.3806275027928057e+00  2.0941569224028513e+00 -1.6519953937630087e+00
-   12  1.8384817166363799e+01  4.9304421068745743e+00 -1.8773815008331542e+01
+   12 -6.2260236357885844e+02  8.2842855555945846e+02 -4.9419366949715675e+02
-   13 -8.5901832560112172e+00 -1.1830174021232128e+01  1.0687567118271307e+01
+   13  3.9701791827302380e+01  2.5107306829177205e+01 -2.6693078280374319e+01
-   14 -2.7556923264654802e+00  1.7745847764979608e+00 -9.2066420206368988e+00
+   14 -4.9665862218475114e+00  6.7166971146470966e-02  1.0835738495219992e+01
-   15  4.6735302548764643e+00 -3.2709618690940427e+00 -2.0693142194244816e+00
+   15 -6.5972542674545345e+00  3.2687337906397440e+00 -2.0185347166446563e+00
-   16 -6.0547965516444906e+00 -2.2600378957272116e+00  3.2677368381468008e-01
+   16 -2.9095101910253285e-01 -7.0769446878294087e+00 -2.6818145980741166e+00
-   17 -9.1378380656225406e+00  1.1908878845184031e+01 -1.7535407559841292e+00
+   17 -4.6662839821444395e+00  1.8992979157452603e+00  1.3892844154040138e+00
-   18 -1.2710024935571287e+00 -1.8390249623807247e+00 -5.0661022351703764e+00
+   18  3.6232824669878743e+00 -4.3996978419370389e+00 -7.9083611962231020e+00
-   19  4.7508234682845059e+00 -4.7660218202653398e-01  1.9578845982916517e+00
+   19 -6.8890131136555359e+00 -1.0830898273912712e+00  1.2072661383321417e+00
-   20 -2.4044494501312546e+00  1.3188349248766018e+01 -4.2723195450669484e+00
+   20  9.8171454663225788e+00 -9.1035000219673612e-01  2.8436105157483560e+00
-   21  2.5545939677742822e+00 -7.6599926401155196e+00 -1.9913355105865760e+00
+   21 -6.4267201894937989e+00 -8.2156139232861101e+00  6.3067572266832048e+00
-   22 -1.2721065348405212e+01  2.2605336717084196e+01 -4.7468563523008402e+00
+   22 -8.5030200202157591e+00  1.4205269387466176e+01 -7.8844799176414240e+00
-   23  2.4611421112071081e+00 -1.4649327715865049e-01  3.5863258472083799e+00
+   23  6.9432523243590740e+00  3.3737260499363608e+00  2.2143562043946177e+00
-   24 -4.3893602786163104e+00  2.1969519282498890e+01  4.4720052177174487e+00
+   24  1.1167733798586100e+01 -1.0739684016148335e+01 -3.7956397167384850e+00
-   25  2.0238917888202160e+01 -1.5707849435118018e+01  5.7119813878581205e+00
+   25 -7.3628620125144280e+01  1.0248504583615836e+02 -4.8418860956676525e+01
-   26 -1.2244546012542273e+01  8.7637388770168165e+00  1.1554289778536326e+01
+   26  6.6263639105567663e+01 -6.4097840274469718e+01 -6.3595212300135067e+01
-   27  2.6315583772500917e+00  5.2366381109035203e+00  5.6567854473912291e+00
+   27  7.2057038082439657e+00  7.4557411533732756e+00  2.8696162515374115e+00
-   28  1.6069342319200945e+01  2.2379145739762505e+00  1.2146106338402367e+01
+   28 -7.9329300958368369e+00  1.2335261827158241e+00 -1.2407218911970331e+01
-   29  1.6156898389873891e+01 -1.3554238523505591e+01 -9.1896135574796052e+00
+   29 -7.9031028432291606e+01  6.4797754884349033e+01  7.2935815813928102e+01
-   30 -8.4056006337974853e+00  7.0469844075145707e+00  6.3110771274676658e+00
+   30 -4.3242124829998954e+00  1.7245335206633547e+00  2.5245835369028411e+00
-   31 -1.3273848195602289e-01 -6.8307139969335129e+00  7.6340671688916251e-01
+   31 -3.2556531400191888e+00 -4.0771319166777253e+00  9.4144942380785412e+00
-   32 -3.5499992242635152e+01  1.6857356356036899e+01  5.1954595281751772e+01
+   32  5.3493297950927108e+00  1.2562955135214278e+01 -4.4882693411414065e-01
-   33 -1.5976858206617210e+01 -2.1986638912202295e+01  1.5916728791281200e+01
+   33 -1.2255425910828938e+01 -2.8689448972424191e+01  1.7093467049309599e+01
-   34  9.9892552480335084e+00  2.4910832782965171e+00 -3.5317186985424054e+00
+   34 -3.1777406620351565e+00 -8.9186313551255836e+00  1.0463596621056004e+00
-   35  7.0710369156676450e+01 -3.5579041343629925e+01 -5.3907803084513858e+01
+   35 -3.1196549028141418e+00 -2.5994883508560860e+00 -9.2177540665900048e-01
-   36 -5.7367330604749455e+01 -7.0169041999492791e+01  7.3977418913261829e+01
+   36 -5.9576900168680282e+01 -7.4451272068728869e+01  6.1235068709614346e+01
-   37  5.5359814356241074e+01  7.2104773934571938e+01 -6.4062698737301162e+01
+   37  6.0157330299178689e+01  8.0285495378129127e+01 -5.7938854098325038e+01
-   38  7.3137814516005992e+00 -6.9993845661823428e+00 -4.9786686785484031e+00
+   38 -9.6815577392778085e-01  5.8373609530147199e+00 -5.4776558838012690e+00
-   39  2.1766057858052013e+00  2.6649010324053237e+00 -5.5648981412947700e+00
+   39  6.5036942143592802e-01 -5.5095290902514762e+00 -8.5045800982305975e-01
-   40 -8.6278470191715790e+00 -6.1938287573923239e+00 -5.3007116622920181e-01
+   40  5.1842254872430082e-01 -1.7683063757591517e+00 -5.3317544095977998e-01
-   41 -2.1876614204878253e+00 -4.9711482834141876e+00  2.1023653625053651e+00
+   41 -1.6916180625756201e+01 -1.6630288797681160e+01 -3.7719493322749247e+00
-   42  6.7356638591944380e+00  2.3811284335916083e+00 -2.6936658473425106e+00
+   42  2.5876740680807822e+00  5.3905848734122879e+00 -1.6450920338360145e+01
-   43 -4.8166095077507318e+00  9.0096363628437235e+00 -3.5021097239659325e+00
+   43 -3.5279855851679631e+00  9.8495179159335908e+00 -3.2714238772017765e+00
-   44  4.5856314854049890e-01 -6.4502158514658676e+00 -2.2547412879230078e+00
+   44  6.0889002640825662e-01  3.1410890913935359e+00  1.1032945837449786e+00
-   45 -1.4050653828419732e+00 -2.7741840518241623e-01  5.9455907460299153e+00
+   45  1.1968416936354009e+01  1.1004153957788535e+01  1.2105055934473947e+01
-   46  1.7068092414266975e+00  3.0134108012937979e+00 -7.3633262984858643e+00
+   46  5.9540499922261426e+02 -8.5332666872039056e+02  5.2223674210671663e+02
-   47 -8.5993680232001868e+00  3.9482405710461826e-02 -7.4020141073315715e-01
+   47  9.3085758478118343e+00  3.6902311757607924e+00 -3.0446774945196609e+00
-   48 -1.4797111864775530e+02  9.0978008317055270e+01  8.8422607641864516e+01
+   48  7.5901220066242217e+01  1.3757697268206282e+01 -6.5987345219634847e+01
-   49  1.2110838856400735e+01  1.0210083421020201e+01 -1.7064250014241885e+01
+   49 -6.8359329024029364e+01 -3.9765670869480545e+01  5.4460314514030138e+01
-   50  1.5673894480674800e+01  4.2472425008217618e+00  2.3874134866435037e-01
+   50 -4.5653564184344297e-01 -4.6827143163841587e+00  2.2100068640440114e+01
-   51 -1.0755978881146193e+03  9.4584826950708475e+02 -1.2161507490133176e+03
+   51 -1.0710153088032328e+03  9.5012834910106676e+02 -1.2142374746384971e+03
-   52  1.5238648316158450e+01 -1.4713914840395454e+01  1.0700180235730782e+01
+   52  1.3972268755441464e+01 -1.5027397170129637e+01  1.1181740632667148e+01
-   53  1.0832818442423763e+03 -9.4512225095469830e+02  1.2182464933546009e+03
+   53  1.0887040837377938e+03 -9.4464616532703872e+02  1.2184820624884132e+03
-   54 -1.2715521453452059e+00  1.0003156043833941e+00 -4.7435368103541586e+00
+   54 -1.4916779565987026e+01  5.8262752191213307e+00 -1.8719794490582007e+01
-   55 -1.2828505786775382e+01  2.4021051786462557e+01 -1.1214232355595612e+01
+   55  5.1258703585615493e+01 -1.0313579382868322e+02  3.9556815338722231e+01
-   56 -7.6186543306062049e+01  2.6038364737554620e+01  4.6298155917897482e+01
+   56  7.2230447113797958e+00  2.2629738499143413e+00 -3.2153882168284924e+00
-   57  1.0443716577117205e+02  3.6009056789261075e+02  2.1380802968687473e+02
+   57  7.9701310882685341e+00  1.9747232318959853e+01  1.0450527723051438e+01
-   58 -9.1275826241798370e+00 -1.3245000554098924e+01 -8.7148296348715926e-01
+   58 -5.5233659987382948e+00  9.0259835310388870e-01  4.6808879589599970e+00
-   59  1.2840492718836813e+02 -1.0559491971264805e+02 -6.6237876488606588e+01
+   59 -2.1517171549006143e+01  1.6544754727019644e+01  9.6541292269942787e+00
-   60 -2.1677737255323635e+00 -1.1892793887650410e+00 -8.1033360541735249e+00
+   60  1.2315294601931821e+00 -9.8191775257502307e+00 -1.0095770367374730e+01
-   61 -1.2148578617098147e+02 -3.5657463872647236e+02 -2.0401151842776562e+02
+   61 -1.4403329803680169e+01 -2.5271904205234947e+01 -8.4385127431848996e+00
-   62 -2.7445863145191973e+00  1.2181869352734287e+01  6.0139221094528885e+00
+   62 -7.2508809251494712e+00 -4.3099363976614820e+00  3.6806953545058976e+00
-   63 -7.8700771372090834e+00 -3.1538926482273300e+00  1.0493868436023858e+01
+   63  1.7366944215878561e+01 -2.1678065532175923e+00 -3.9215344710226812e+00
-   64  2.5378792969187284e+01  3.2092052615283109e+01 -1.6443232536994536e+01
+   64  2.7331835514835586e+01  2.8927730528687206e+01 -1.7474424636631589e+01
-run_vdwl: -1745.867185907274
+run_vdwl: -2140.050580658317
-run_coul: -134.07506093090166
+run_coul: -134.89831768121073
 run_stress: ! |-
-  -4.5872997550021264e+03 -3.9988755027842894e+03 -6.1188498400678936e+03  4.1760773642646591e+03 -5.3312812896810128e+03  4.4665905499115461e+03
+  -5.4348057135758700e+03 -5.3159515873286382e+03 -6.7051641305464191e+03  5.3862756055333693e+03 -5.9963166859345883e+03  6.0214993931030604e+03
 run_forces: ! |2
-    1  7.9285352946497758e+00 -2.1027294435031489e+00  1.1086825816163195e+01
+    1  4.7122965463705064e+00  3.9483331580787571e+00  1.1728507090799370e+01
-    2 -8.5419611035054892e+00 -1.8545741670495524e+00  7.0079173935199286e+00
+    2  6.2540769620511583e-04  4.1975594096677806e+00 -1.2655578889200010e+00
-    3  8.4201002043041484e+00 -2.3236585201563706e+01 -3.5619050765611897e+00
+    3 -1.2620410935788802e+00  9.3431467733916858e+00  7.4655223258749022e+00
-    4  5.8244272716577141e+00  2.0336700262604413e+01 -3.7991301665341801e+00
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-   28  1.5666189299730341e+01  1.6249815489114361e+00  1.1769883127324578e+01
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-   31  4.5583726078147091e-02 -6.8079173592470026e+00  8.8191267004599450e-01
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-   33 -1.6353741251628691e+01 -2.2709420959741056e+01  1.6304846015441370e+01
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-   34  9.9972886088735162e+00  2.2643391331974536e+00 -3.4550103310401896e+00
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-   35  7.6455556546064358e+01 -3.7809722812169873e+01 -5.8409719550108399e+01
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-   36 -6.9348410375051216e+01 -8.5084762326803883e+01  8.7066878049116482e+01
+   36 -7.1208690920666641e+01 -8.8806793017351026e+01  7.4268951629268130e+01
-   37  6.7398486015543440e+01  8.6977799607188729e+01 -7.7261561475806531e+01
+   37  7.1829111376814453e+01  9.4565190186422143e+01 -7.0841892313239953e+01
-   38  7.3284526937033183e+00 -7.6017536517090827e+00 -4.4692146119773133e+00
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-   39  2.2039881666125036e+00  2.6712481163988575e+00 -5.4998118879989439e+00
+   39  5.8399235535558125e-01 -5.5767896971177642e+00 -8.8077256557329009e-01
-   40 -8.1920739102716507e+00 -5.6013665505583772e+00 -6.3906324471289055e-01
+   40  3.3991818916474581e-01 -1.5995866916432444e+00 -3.7663653521179696e-01
-   41 -9.6914424345020511e-01 -3.6895968531383003e+00  1.1100392846951848e+00
+   41 -1.7039926503399553e+01 -1.6822911562713731e+01 -3.6075749889978770e+00
-   42  6.4344379128480211e+00  2.8919317863081786e+00 -2.0533867506787638e+00
+   42  2.3106705960272320e+00  5.8882256112675435e+00 -1.6069778691774765e+01
-   43 -4.8969216688076900e+00  8.9173540382237473e+00 -3.4262725785712571e+00
+   43 -3.4306138444009289e+00  9.9265316014995850e+00 -3.3621117748415665e+00
-   44  3.9812820211199523e-01 -6.4925904498103826e+00 -2.2914632965466297e+00
+   44  6.4642428588167933e-01  3.0509717980229727e+00  1.1215034345971302e+00
-   45 -1.1701379586492111e+00 -6.8534375447769547e-01  5.2141786324779167e+00
+   45  1.2022816953757598e+01  1.0808099503778980e+01  1.1641671818467149e+01
-   46  1.7082488047076678e+00  2.9689192858013040e+00 -7.3986980836820644e+00
+   46  1.8356549823565331e+03 -2.6920947307474571e+03  1.6746382302672109e+03
-   47 -8.4162004926885050e+00 -1.1549845996840341e-01 -6.9949420861709011e-01
+   47  9.9557809841328968e+00  2.7776852967803318e+00 -3.0712599231891318e+00
-   48 -1.7140102399704551e+02  1.0954749031941631e+02  1.0215589866028962e+02
+   48  8.2517343899876806e+01  1.7204532623712410e+01 -7.1545905171861946e+01
-   49  1.2958089986488774e+01  1.0763913519899868e+01 -1.6248816454541608e+01
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-   50  1.4518431826929746e+01  5.0424709064095214e+00  5.3597634284364259e-02
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-   51 -1.4015254817893208e+04  1.2504756770641432e+04 -1.5967183598544239e+04
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-   52  1.5420056645525479e+01 -1.4998517432233239e+01  1.0961481290482833e+01
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-   53  1.4023035080488416e+04 -1.2504964789519170e+04  1.5967622019398565e+04
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-   54 -1.2443556258779074e+00  1.1935781697358863e+00 -4.7574145417182354e+00
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-   55 -1.3066707495598941e+01  2.3943248755492228e+01 -1.1562546476831322e+01
+   55  5.7171923852348037e+01 -1.1179386471206521e+02  4.3505525189942027e+01
-   56 -8.3304235816705628e+01  2.6818208086831827e+01  5.1686194842892000e+01
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-   57  1.5120792842525938e+02  5.1705018806557780e+02  3.0849363663112024e+02
+   57  8.5439425697364193e+00  2.1826866783942567e+01  1.1739018146458523e+01
-   58 -9.2125676676377548e+00 -1.1733522325859413e+01  1.8639253510409390e-02
+   58 -5.4915924082367980e+00  1.2005891987344837e+00  4.8298527235029205e+00
-   59  1.5201721677305994e+02 -1.2328671257917705e+02 -8.0267873143196880e+01
+   59 -2.1827228692900594e+01  1.6434319959036547e+01  9.8746730849843019e+00
-   60 -2.1359354701455682e+00 -1.0122954230610202e+00 -7.9908260633230173e+00
+   60  1.2577696663345079e+00 -9.7685855242912236e+00 -1.0067453390698732e+01
-   61 -1.6847550389189405e+02 -5.1524925258885060e+02 -2.9923087564684147e+02
+   61 -1.4849037643280727e+01 -2.7508969230557387e+01 -9.8137997879873637e+00
-   62 -2.7864227120115106e+00  1.2259886975143148e+01  5.9379812236948695e+00
+   62 -7.0890794009016256e+00 -4.5729644069748323e+00  4.0583900180348680e+00
-   63 -7.9097586153187249e+00 -3.2603634511507762e+00  1.0417329010466950e+01
+   63  1.7531488436729465e+01 -2.0193633823631418e+00 -4.2035828162489199e+00
-   64  2.5990005859488274e+01  3.2517151166598666e+01 -1.6862446054183820e+01
+   64  2.8002375179649803e+01  2.9392313693873362e+01 -1.7921068696312695e+01
 ...

unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 2 Apr 2025
 tags: unstable
-date_generated: Fri Mar 18 22:17:37 2022
+date_generated: Fri Apr 25 19:45:00 2025
 epsilon: 7.5e-13
 skip_tests: gpu intel single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -35,142 +35,142 @@ pair_coeff: ! |
   2 2   1388.77 0.3623188 175.0
 extract: ! ""
 natoms: 64
-init_vdwl: 106.41860675757
+init_vdwl: -24.42807736156882
-init_coul: -92.45424973362312
+init_coul: -94.30267248868505
 init_stress: ! |-
-  -2.6904173108770976e+02 -4.3428982773044442e+02 -4.9175916018347112e+02  3.9566088371930806e+02 -4.7262515517192719e+02  1.9591432292647838e+02
+  -6.7068818926501319e+02 -8.3761091480628568e+02 -7.1382559497863474e+02  8.6381835138610825e+02 -6.8072226844330942e+02  1.0121844048740628e+03
 init_forces: ! |2
-    1  7.9141417235740947e+00 -1.6575050231777215e+00  1.1247124417953305e+01
+    1  4.6947378407070453e+00  4.0026354353245912e+00  1.1654744393244599e+01
-    2 -8.1950643733925208e+00 -1.6928876509873696e+00  6.6818350912540652e+00
+    2  3.0143634117586426e-01  3.8809443078217702e+00 -9.6128395211218987e-01
-    3  7.5215990692204731e+00 -2.1745595057982086e+01 -3.1301184475253381e+00
+    3 -1.3716411354848843e+00  9.5471780695147253e+00  7.5006581074548340e+00
-    4  5.3917119324179188e+00  1.9732178742296160e+01 -3.7725042521095493e+00
+    4 -1.3618498108317041e+00  2.3107529643252631e+00 -1.8978972314690825e+00
-    5 -1.0136647320370246e+01 -1.2048794925281427e+01 -8.4425399256150335e+00
+    5 -1.0314751782203327e+01 -1.1714958511988597e+01 -1.0957611745775717e+01
-    6  2.4664525420347161e+00  1.5156953299620182e+00  3.7546365998324012e+00
+    6  1.2139320611078922e+01  4.4621569801079177e+00  7.9565858170198389e-01
-    7  1.1539561031557810e+01  2.5652090902711979e+00 -4.3086648609162537e-01
+    7 -2.3828943922411789e+00  1.8061629767503349e+00  4.1866220497272488e+00
-    8 -8.0662635175834705e+00 -8.3166158318636221e+00  4.2929691537457746e+00
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-    9  7.8771720152697613e+00 -9.0024422542616396e+00 -4.5409532537229280e+00
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-   10 -1.0964825127320315e+01 -1.7834328756310320e+00  7.8305203967741654e+00
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-   11  2.8042061526336870e+01 -2.4878965644063260e+01 -6.9143265780487837e+01
+   11  2.5103007687747221e+00  1.7986559406396334e+00 -2.3533810158340920e+00
-   12  1.8495615121211895e+01  4.3133827818564443e+00 -1.7691034897981336e+01
+   12 -6.2283346510859803e+02  8.2830548108580581e+02 -4.9424073606205690e+02
-   13 -8.4399728839306629e+00 -1.1518157999367906e+01  1.0295637396842004e+01
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-   14 -2.7480646564437472e+00  1.8734968257465416e+00 -9.0973470213750058e+00
+   14 -5.1482019177180858e+00  1.1760207396209273e-01  1.0572766876991421e+01
-   15  4.0225295371995529e+00 -4.0872787545152063e+00 -2.9384778611873470e+00
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-   16 -5.9650138797306003e+00 -2.3087379423335772e+00  6.8308131661998561e-02
+   16  3.1919563044919319e-01 -6.4802751202941122e+00 -2.9802590635532682e+00
-   17 -9.1908442946528215e+00  1.1751276661643065e+01 -1.8408085151683529e+00
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-   18 -1.3137718308179736e+00 -1.9012430640012012e+00 -5.1139666908059747e+00
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-   19  4.4549255890758639e+00 -4.3939817417280941e-01  2.1886643387097751e+00
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-   20 -2.0319203048741077e+00  1.2653408558732941e+01 -4.9917805891989406e+00
+   20  1.0039970738763460e+01 -9.5302508114405238e-01  3.0373478915930896e+00
-   21  2.4950515142199343e+00 -7.8536749191430131e+00 -1.8304140855930795e+00
+   21 -6.8830757734929584e+00 -7.9264010036198780e+00  6.0645790858957689e+00
-   22 -1.2859663801965809e+01  2.2730915732234180e+01 -4.9479217011461092e+00
+   22 -9.4025197973490968e+00  1.5158887727484627e+01 -7.6402347803458497e+00
-   23  2.5459383618018023e+00 -2.9828026430000509e-01  3.4194490946030140e+00
+   23  6.8033212713644486e+00  3.7724280740807767e+00  2.4109989934677576e+00
-   24 -4.3638180485752436e+00  2.2376710173772068e+01  4.7532741402407801e+00
+   24  1.0930017893990517e+01 -1.1066320927194150e+01 -3.9742190927699825e+00
-   25  2.0836667788518888e+01 -1.6344888313048909e+01  5.6211876341385709e+00
+   25 -7.3623311423691959e+01  1.0245367267539233e+02 -4.8233004894338478e+01
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-   53  1.3966019441343162e+04 -1.2452432702569762e+04  1.5901485612155189e+04
+   53  1.4011806768238075e+04 -1.2491761552030439e+04  1.5957675002080723e+04
-   54 -1.0302010742237790e+00  8.0882593586606122e-01 -4.8342043026033270e+00
+   54 -1.4081268336566538e+01  5.7114799508009444e+00 -1.8859302225508557e+01
-   55 -1.4050317568063919e+01  2.4571746720771483e+01 -1.1619744995231775e+01
+   55  5.7693944295016600e+01 -1.1186006518159193e+02  4.3616912954679812e+01
-   56 -8.3051825195541284e+01  2.6893430568070734e+01  5.1720488371951646e+01
+   56  6.6199168958556669e+00  2.3999052122442626e+00 -2.8973481714029239e+00
-   57  1.5167680987925942e+02  5.1771459761745700e+02  3.0876046319206444e+02
+   57  8.4836203460384514e+00  2.1384319068659003e+01  1.1472770460480037e+01
-   58 -9.0684224428918387e+00 -1.1737173531443593e+01 -4.2815053798067343e-01
+   58 -4.9145745977777073e+00  1.0453190231114557e+00  4.9844624853682458e+00
-   59  1.5222786378196815e+02 -1.2370024170265403e+02 -8.0875432712487481e+01
+   59 -2.1627613089063320e+01  1.6143674147383642e+01  9.9302354820848162e+00
-   60 -2.1233147761897007e+00 -7.9017832727701498e-01 -7.6738212145982452e+00
+   60  1.1759638656141642e+00 -9.4125286302183593e+00 -9.6163170827332518e+00
-   61 -1.6808948242299991e+02 -5.1546658556632860e+02 -2.9975983407554941e+02
+   61 -1.4344671515643032e+01 -2.6738694134214182e+01 -9.5336519003865412e+00
-   62 -3.2501332686207283e+00  1.1879860248088384e+01  6.2378391727747093e+00
+   62 -6.8336789385796326e+00 -4.7470421885200578e+00  3.9087758544070783e+00
-   63 -7.6393918044176985e+00 -2.9843682141469259e+00  1.0819122718511684e+01
+   63  1.7031242585666934e+01 -1.5637458944136915e+00 -4.5767787515407932e+00
-   64  2.5665406780155877e+01  3.2294883947912929e+01 -1.6760878883557520e+01
+   64  2.7839163157538515e+01  2.9780496899845449e+01 -1.8284768837842492e+01
 ...

unittest/force-styles/tests/atomic-pair-pedone.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 7 Feb 2024
+lammps_version: 2 Apr 2025
 tags: unstable
-date_generated: Tue Apr  9 07:44:34 2024
+date_generated: Fri Apr 25 19:44:29 2025
 epsilon: 7.5e-13
 skip_tests:
 prerequisites: ! |
@@ -19,7 +19,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 40.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
   set type 1 charge 1.2
   set type 2 charge -1.2
   velocity all create 100 4534624 loop geom
@@ -35,78 +35,78 @@ extract: ! |
   r0 2
   alpha 2
 natoms: 32
-init_vdwl: -0.05846735245123568
+init_vdwl: 2.9494509357483256
-init_coul: -127.6163776098739
+init_coul: -117.6172409199394
 init_stress: ! |-
-  -2.3766889264059056e+01 -4.4271670366067475e+01 -2.5180846524036202e+01  5.0038886969182466e+00  1.8669335074554186e-01 -5.7263597257471289e+01
+  -2.2541355315451575e+01 -4.7089488305762060e+01  2.3012720857944640e+01 -6.8220029718273878e+00  1.0291889629007059e+01  2.3174252164545656e+01
 init_forces: ! |2
-    1  1.3068329866550368e+00 -3.2426393314368136e+00 -1.7090059822217059e+00
+    1 -6.3362664460989571e+00 -5.5675953809005563e+00  5.2433022853406435e+00
-    2 -8.3708962469663994e-01  8.0332716327131255e+00  3.3880696306892157e+00
+    2  2.5272841018026293e+00  3.2861696119140240e+00  5.1290078308024700e-01
-    3  1.0817171269316166e+00  6.9121377930223904e-01  6.1164739509900095e+00
+    3  2.8736330741366913e+00 -8.0101217621013632e+00  4.4239459866944779e+00
-    4 -6.2705188270402727e+00 -8.8174699380428727e+00 -6.6683743935745587e+00
+    4 -4.9391946500861614e+00  2.4214724011119628e+00 -7.4043372804161267e-01
-    5  2.8006317273000447e-01 -1.4785785338160322e+00  2.1291363801130675e-01
+    5 -8.7458417440617655e+00  6.8178024464161542e+00 -1.5663609486435133e+00
-    6 -9.9407772093842439e-02  3.0597043453576771e+00  2.6317878547215199e+00
+    6 -5.8354492582570430e+00  2.7855923148292092e+00  1.4318145567550462e+00
-    7 -3.0340486322792599e+00  1.3184658303824097e+00  3.6223571622028894e+00
+    7  1.7890721158820868e+00  6.8992160685063055e+00 -1.1136932457245847e+00
-    8  5.0115915641263573e+00 -4.9677051620674799e+00 -6.1712277135681015e+00
+    8  5.4120153449924553e+00 -3.5994382606092812e-01 -3.2708887191436808e-01
-    9 -6.1985573132343514e+00 -2.9794836727762029e+00 -1.3747449204783135e+00
+    9  5.7881794761494660e+00 -6.1254552176265298e+00 -6.1490199189764700e+00
-   10  6.8202263133821162e-02 -8.8740995444094821e+00 -3.7669178307548044e+00
+   10  4.8164597621270566e+00 -4.4686579184574908e+00  5.2515680103836004e+00
-   11  1.8229752044042762e+00  1.2148573816886858e+00 -4.4347407582895784e+00
+   11  4.2086429123657112e+00 -8.2328758425938720e+00 -3.1060548730017362e-01
-   12 -3.9294213238803009e+00  8.8686068238310583e+00 -1.5696200877040254e+00
+   12  4.7188924784061506e+00  3.1580116468695474e+00 -2.2579251614124565e+00
-   13  4.6671449089488757e+00 -4.6189653076982848e+00 -1.3124536997564062e+00
+   13  5.9604865103183027e+00  2.6846927396057372e+00  3.5343615137944799e+00
-   14  4.5651421484368113e-02 -2.3521973378049634e+00 -1.6447916834323362e+00
+   14  3.5183987706957316e+00  7.4936876877498082e-01 -4.3877154472799802e+00
-   15  2.0718235766251047e+00 -1.0016787355222116e+00  2.6102514913196893e+00
+   15 -2.5857201237785765e+00 -8.8984967505572623e+00  8.4419388786976446e-01
-   16  4.2906354719273310e+00  5.5091935314875675e+00  2.3081189742020186e-01
+   16 -6.3790360037106648e+00 -3.4247137010744733e+00  5.6009632092402084e-01
-   17  2.4088963659786491e+00  2.6695675589930521e+00  3.5122235738936918e+00
+   17  6.8014093900381329e+00  6.4725654630428648e+00  4.8638728543865142e+00
-   18  3.4512362576614999e+00 -4.1430347952161721e+00  4.2175118122911428e+00
+   18 -2.4700553932782943e-01  1.3905753516717705e+00 -2.0522890037710946e+00
-   19 -1.1172781222643726e+00  5.0374260939675146e+00  6.1287692774066489e+00
+   19  5.6796417186406014e+00 -1.3728496235202594e+00 -5.2554898977322235e+00
-   20  4.7466340882928550e+00  4.2198180415705018e+00 -8.2329099903756351e+00
+   20 -5.8145115485094490e+00  3.8264076387599641e+00 -4.3838538606987747e+00
-   21  4.9922952432844170e-01 -3.3643476589192347e+00 -3.4586600244054257e+00
+   21 -6.2453302443758076e+00  6.6621794831544410e+00  1.0191014239559351e+00
-   22  1.9519912199733915e+00  2.3651493661604901e+00  1.9718930394593539e+00
+   22  8.9712442238868295e-01 -4.3443495194647648e+00 -1.8159514646102606e-01
-   23  3.2436581993388014e+00  9.2909318945485386e-01  4.6199095913337018e+00
+   23  5.2570937097213655e+00  4.2303429620270752e+00  2.8088473969152221e+00
-   24 -4.6577163797485408e+00  1.0944440231458034e-01 -3.9975755528276791e+00
+   24 -5.4961271569978800e+00  2.9596806633454198e-01  1.7064029673830192e-01
-   25 -8.9409463869190198e+00  2.4726478248668329e+00  3.7066236847004816e+00
+   25  4.0282476230053543e+00 -4.8286997854324856e+00  7.2684638290451762e+00
-   26  1.1745295461487557e+00 -6.0775548138182502e+00  3.9173262687577626e-01
+   26  5.6837921153548354e-02 -3.3752285785643177e-01  4.4480107472333037e+00
-   27  2.1387234883139223e+00 -9.1458060453528878e-01  3.4582641764483730e+00
+   27 -8.0757599871404762e-01  4.2229293962869949e+00 -1.7316136160711428e+00
-   28 -5.4502482566484289e+00  3.4786802718788201e+00  2.2450528597292503e+00
+   28 -8.4995068885602993e+00 -3.7372509333611879e+00 -3.8455139533986062e+00
-   29 -7.5667651846088226e+00 -1.4577149705984696e+00 -3.9568568740165220e+00
+   29  4.2112944028294166e+00  6.1502884378944369e+00  6.6909132996538945e-02
-   30  3.1230549128026425e-01  1.3068114717904746e+00  1.5378868153458369e+00
+   30 -5.6752140031420162e-01  3.3303564881676357e+00 -3.8797620147611966e+00
-   31  3.8386185003687259e+00  2.2553073046534435e+00 -1.3273631790345837e+00
+   31  1.6109595211066583e+00 -4.4336201570638032e+00 -8.6055214046833439e-01
-   32  3.6895374447617666e+00  7.5079155624842708e-01 -9.7729039239942395e-01
+   32 -7.6565862529673545e+00 -1.2417860092962250e+00 -3.4045165834577240e+00
-run_vdwl: -0.05936305172833948
+run_vdwl: 2.946730704634551
-run_coul: -127.68271387147016
+run_coul: -117.63239014130372
 run_stress: ! |-
-  -2.3775085785175861e+01 -4.4287200358424037e+01 -2.5219014434426338e+01  5.0215354612619398e+00  1.6449805968891407e-01 -5.7274887432938485e+01
+  -2.2525567143236341e+01 -4.7156926714844516e+01  2.3017372730894518e+01 -6.8115721623881766e+00  1.0270080569586144e+01  2.3184821973405956e+01
 run_forces: ! |2
-    1  1.2991722692082786e+00 -3.2346896741423627e+00 -1.7041329770094276e+00
+    1 -6.3264957631043668e+00 -5.5616677894844813e+00  5.2377447488028963e+00
-    2 -8.3577389730915552e-01  8.0381530163215924e+00  3.3923109270711151e+00
+    2  2.5207850475887850e+00  3.2933848159449859e+00  5.1315455663128340e-01
-    3  1.0835047785054042e+00  6.9319911007073187e-01  6.1150295417259430e+00
+    3  2.8750295592286625e+00 -8.0138261672438134e+00  4.4151844065328429e+00
-    4 -6.2592674457409263e+00 -8.8205393549813724e+00 -6.6664974877688721e+00
+    4 -4.9347930073892989e+00  2.4187029727401019e+00 -7.4775999883115363e-01
-    5  2.8319324224275277e-01 -1.4769949542028844e+00  2.1366042708413130e-01
+    5 -8.7447100707946799e+00  6.8206185721270369e+00 -1.5619840332009798e+00
-    6 -1.0153594962155643e-01  3.0590371871661279e+00  2.6305719846785136e+00
+    6 -5.8305897654694814e+00  2.7780662546795476e+00  1.4267264531175377e+00
-    7 -3.0312781169981404e+00  1.3253014477860192e+00  3.6137212324460495e+00
+    7  1.7896384256206381e+00  6.8972435833503596e+00 -1.1125436080011231e+00
-    8  5.0065920194766118e+00 -4.9738538898220481e+00 -6.1680653045217282e+00
+    8  5.4120919552199327e+00 -3.5503131760790568e-01 -3.1974520611780971e-01
-    9 -6.1953589072633033e+00 -2.9840507476418630e+00 -1.3858506137213893e+00
+    9  5.7884847630254344e+00 -6.1307120766105445e+00 -6.1495320493381138e+00
-   10  7.2110931001166223e-02 -8.8715664120515498e+00 -3.7622114666042830e+00
+   10  4.8185686480859236e+00 -4.4762773417587027e+00  5.2481373174384505e+00
-   11  1.8261227725248501e+00  1.2127884088947380e+00 -4.4352512345078896e+00
+   11  4.2135475251874048e+00 -8.2387623515652439e+00 -3.1188179923143239e-01
-   12 -3.9286782746032927e+00  8.8761060543305845e+00 -1.5679267227812392e+00
+   12  4.7124325385207309e+00  3.1606948907632155e+00 -2.2565255296795415e+00
-   13  4.6639719242626425e+00 -4.6221575223138132e+00 -1.3189131763776332e+00
+   13  5.9544243762048774e+00  2.6912324208789991e+00  3.5211152379641941e+00
-   14  4.5202926162814835e-02 -2.3548742883712031e+00 -1.6491976796732051e+00
+   14  3.5207571976492793e+00  7.5181873269499699e-01 -4.3880524213969254e+00
-   15  2.0720535642022995e+00 -1.0069819281480463e+00  2.6083600468918844e+00
+   15 -2.5875210973741130e+00 -8.9010778414559244e+00  8.4782734849777330e-01
-   16  4.2902983639126537e+00  5.5131718679546795e+00  2.3830711385553280e-01
+   16 -6.3773119007243251e+00 -3.4198420030599590e+00  5.6623606538922155e-01
-   17  2.4096838033622459e+00  2.6710791048618789e+00  3.5085731540934209e+00
+   17  6.8009728867260311e+00  6.4705188296770970e+00  4.8651207615988579e+00
-   18  3.4514062725618015e+00 -4.1373868590762886e+00  4.2169294048595312e+00
+   18 -2.4123426888532529e-01  1.3897011792888114e+00 -2.0573303133668390e+00
-   19 -1.1264411792212099e+00  5.0227271243385347e+00  6.1237583999889607e+00
+   19  5.6650470032526172e+00 -1.3761862890657235e+00 -5.2514202264245942e+00
-   20  4.7393545880453329e+00  4.2216825100295452e+00 -8.2318896574215081e+00
+   20 -5.8202993837499326e+00  3.8258925741304184e+00 -4.3814889474065488e+00
-   21  5.0316022185802045e-01 -3.3658905024666987e+00 -3.4562503451177298e+00
+   21 -6.2459886187466838e+00  6.6655141349421223e+00  1.0181439506082162e+00
-   22  1.9368078287723918e+00  2.3534799016713426e+00  1.9729696376413666e+00
+   22  8.8992182249454221e-01 -4.3434133291733037e+00 -1.8142856053326917e-01
-   23  3.2400632484576661e+00  9.3259676426325444e-01  4.6157700185053541e+00
+   23  5.2543116984459735e+00  4.2325076585148267e+00  2.8058589684741122e+00
-   24 -4.6586992607556210e+00  1.1241261874328348e-01 -3.9896118917888690e+00
+   24 -5.5017381721075953e+00  2.9208729455984078e-01  1.7043880822112661e-01
-   25 -8.9349626587186393e+00  2.4768648221903695e+00  3.7112080381606569e+00
+   25  4.0233655159335449e+00 -4.8288192300109944e+00  7.2771341503708964e+00
-   26  1.1679346190142463e+00 -6.0828712249034158e+00  3.8801942263557465e-01
+   26  6.0207373247735951e-02 -3.4632929070626806e-01  4.4482803799386108e+00
-   27  2.1417538088342263e+00 -9.0746081465677486e-01  3.4626716637488029e+00
+   27 -8.0508089814358330e-01  4.2342919914977442e+00 -1.7273706488490252e+00
-   28 -5.4328133673274284e+00  3.4793352823397115e+00  2.2408588660642268e+00
+   28 -8.4918987161213995e+00 -3.7305556342399067e+00 -3.8360170295313090e+00
-   29 -7.5599171237192415e+00 -1.4574882072609379e+00 -3.9594670101361755e+00
+   29  4.2080753755658806e+00  6.1482903636161481e+00  6.4803422163866947e-02
-   30  3.1095531392911402e-01  1.2978745340983431e+00  1.5451191860370526e+00
+   30 -5.6440104734860830e-01  3.3297479003899353e+00 -3.8787255178702176e+00
-   31  3.8408681082369638e+00  2.2573010571848813e+00 -1.3280944539185844e+00
+   31  1.6129614203717417e+00 -4.4315790587258928e+00 -8.6310081340658296e-01
-   32  3.6805155767070339e+00  7.5369556779361924e-01 -9.7447904413958231e-01
+   32 -7.6485604224103430e+00 -1.2462344490875306e+00 -3.4009998725644341e+00
 ...

unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 2 Apr 2025
 tags: slow, unstable
-date_generated: Fri Mar 18 22:17:38 2022
+date_generated: Fri Apr 25 19:44:14 2025
 epsilon: 7.5e-09
 skip_tests: omp
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 1.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.333333333 998877
+  set type 1 type/ratio 2 0.333333333 998877
   set type 1 charge  0.01
   set type 2 charge -0.02
   velocity all create 100 4534624 loop geom
@@ -33,142 +33,142 @@ pair_coeff: ! |
   * * acks2_ff.water H O
 extract: ! ""
 natoms: 64
-init_vdwl: -1315.674323112547
+init_vdwl: -1457.0978882394859
-init_coul: -251.82520863781136
+init_coul: -281.97769540108135
-init_stress: ! |-
+init_stress: ! |2-
-  -3.6252552634610828e+02 -5.3642230434120154e+02 -3.2708821928047780e+02 -1.8739746594217769e+02 -7.3161204592256269e+01  2.8634078571435208e+02
+   5.5981958709126445e+01 -7.4730321625851434e+02 -9.5456144343352128e+02  6.5107808661942670e+02  1.5562407617027011e+02 -3.0475709482474264e+02
 init_forces: ! |2
-    1 -6.0368026319723334e-01  2.0490281105259228e+01  1.6647650192347417e+01
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-   28  8.1190626623672930e+00 -3.8523237731699100e+00 -1.5914254496826086e+01
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-   29 -1.1706723439423264e+02  7.1117332937318878e+01  1.0440215382628243e+02
+   29 -1.1131759582619462e+02  6.5859820808151795e+01  1.0308648341429061e+02
-   30  2.6668772919869735e+01 -1.1285862351526934e+02  1.8633778385120795e+01
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-   31 -1.0847428154293594e+02  1.0996582278921207e+02 -5.5617081154122886e+01
+   31 -6.4477796823725129e+01 -1.6423803627138096e+01 -2.8600832470753215e+01
-   32 -1.4603651831782168e+01  4.2816664679363605e+01  3.8851610792442827e+01
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-   33 -2.9519680131282556e+01 -7.8704683492661038e+00  4.0688290026701139e+01
+   33  2.8117580282259569e+00 -7.0841625802938509e+01 -4.2162287253397093e+00
-   34  9.4358200696983218e+01  5.1577940760121209e+01  4.9883503942774707e+00
+   34  5.3537863072282860e+01 -1.8044131206781927e+01  2.3506803235701753e+01
-   35  1.3878184805054929e+02  1.3003401024036332e+01 -3.9263099864942795e+01
+   35 -1.3144847185186094e+02  1.3190319482527150e+02  1.4151112959958670e+02
-   36 -5.4286023648995418e+01 -8.6096314968346391e+01  6.3573237117647288e+01
+   36 -5.5682016684372954e+01 -6.3743841510610075e+01 -1.7131100017320957e+01
-   37  4.8502340503125687e+01  7.1092674139180076e+01 -6.4168924259418233e+01
+   37 -2.4804206447924770e+01  9.7686065236891366e+00  2.5410228864805042e+01
-   38 -1.2068169270717785e+02 -2.3921584479385240e+02  1.0639203784120866e+02
+   38 -2.4404062590757789e+00 -1.1054300109959247e+02  7.8943460931965660e+01
-   39  4.7485776026051134e+00  1.1146641081166505e+01  9.5242256869966710e+01
+   39  3.9513844362209056e+01 -2.0422290238351351e+01  2.4473257940679112e+01
-   40 -4.2108599786857281e+00  2.8922835579037174e+00 -3.8847867381075893e+00
+   40  2.2808066767847568e+00  5.0259378480376506e+00 -2.2834196699761833e+00
-   41 -1.2582200605811198e+02 -1.1458626320666988e+02  1.5634634730428779e+01
+   41 -6.8695097273380114e+01 -5.5387949067360637e+01 -5.1456492321780686e+01
-   42  4.3298811262104522e+01 -1.1323825959325698e+02 -1.2148951307455756e+02
+   42  4.3614230324561476e+01 -1.1794918802960962e+02 -1.2316191104808772e+02
-   43 -6.1445155174009782e+00 -1.1289851749911026e+01  1.3009938178494568e+02
+   43  1.2410556382683072e+02  1.5419248393283905e+02  6.8163881032618278e+01
-   44  2.3304112892355839e+01 -7.2440612084043048e+00 -2.1407988900122422e+01
+   44  7.4714691880550774e+01 -8.2462161349280052e+01 -3.5646094112545221e+01
-   45 -2.2861406128358620e+01  1.3728999900873370e+02  1.7762870040423550e+02
+   45 -2.1379719370091596e+01  1.4305685230544594e+02  1.8308423010050225e+02
-   46  4.5768613429530582e+01 -6.7545097081622060e+01  3.7529079576855302e+01
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-   47 -3.2701732666230441e+01 -5.3001652471881712e+01 -5.4679269668412701e+01
+   47  4.7727392422655726e+01 -3.2717212570553031e+01  1.1114956120886475e+01
-   48  2.0328585168114128e+02 -3.0317396492632025e+02 -1.7385434764992988e+02
+   48 -5.1606105858794500e+01  8.0854914538139823e+01 -7.9810201577063520e+00
-   49 -6.8067688050655704e+01  3.9177224134041339e+01  3.5930110316890534e+01
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-   50  8.9327213346898784e+00  1.4185280256429226e+02  1.5862826485318126e+02
+   50 -7.2380107171375272e+01  1.0155460497771998e+01  1.9087780133747341e+02
-   51  3.5558738484365847e+01 -3.2568300408296722e+01  1.4767879474338230e+02
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-   52 -1.0584741977885415e+02  1.0312398264883062e+02 -5.0601463470758752e+01
+   52 -1.0807560922756177e+02  9.8142148985581755e+01 -5.3416845524164771e+01
-   53 -3.3993088743715688e+01  9.4956349730017635e+01 -2.0789074418856003e+02
+   53 -7.8594686660565699e+01  1.4847619046541915e+01 -2.1481917725901840e+02
-   54  3.1064727433155586e+01 -5.5559689516396887e+01  4.7459382807520264e+01
+   54  1.6270626078454669e+01  3.3848716907900915e+01  8.7258351473752299e+01
-   55  8.0177886992157639e+01 -1.2981800298783250e+02  5.6595487267941550e+01
+   55  2.0001178773512052e+01 -1.5788106239566429e+02  9.8553268898950421e+01
-   56 -1.2360401264720954e+01 -2.8594676148725313e+01 -5.6861881216640269e+00
+   56  1.1776178598679007e+02 -1.4146138861571533e+01 -1.2902168255324324e+02
-   57  4.5290952881935198e+01  1.5919551554155248e+02  9.9973551309890851e+01
+   57  1.1001310418260427e+01  4.9854837951899043e+01  4.2723283838995378e+01
-   58 -2.8760842576207317e+01  6.0634819158216445e+01 -2.3799874997643553e+01
+   58 -1.3446293297451928e+02 -6.4026291305518242e+01  8.3220782826351268e+01
-   59 -2.2258027485314665e+02  1.3033435434930627e+02  1.4065348873603111e+02
+   59  5.7480820920591668e+01 -5.2925006378894786e+01 -4.1280109521363109e+01
-   60 -2.7053242000018251e+01  1.4140890863215688e+02 -1.2766702327645474e+02
+   60 -2.9840109219026999e+01  1.2011707295697519e+02 -1.2229117904432887e+02
-   61 -6.3880091105988988e+01 -1.6334055272776587e+02 -1.2897680193744620e+02
+   61  3.2515409458936332e+01 -1.2623339975548464e+02 -6.1862716855047999e+01
-   62  6.9331724159145509e+01  6.4173290531939443e+01 -9.4050280780932169e+01
+   62  1.3257579453923380e+01  6.0276007594923783e+01  2.6035906927294644e+01
-   63  1.1093735613545634e+02 -1.8944653137110969e+01 -7.9770997264690990e+01
+   63  1.2042921036627455e+02  1.6386089692909756e+01 -9.8260527172630532e+01
-   64 -3.2080968598290363e+00  5.4907326642554835e-02  8.3750551713524164e+00
+   64  7.3573620659404568e+01  6.9980998327504309e+01 -4.0464852761315164e+01
 ...

unittest/force-styles/tests/atomic-pair-reaxff-qtpie.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 29 Aug 2024
+lammps_version: 2 Apr 2025
 tags: slow, unstable
-date_generated: Fri Nov 15 13:22:57 2024
+date_generated: Fri Apr 25 19:44:15 2025
 epsilon: 2e-10
 skip_tests: kokkos_omp
 prerequisites: ! |
@@ -22,8 +22,8 @@ pre_commands: ! |
   mass            1 1.0
   mass            2 12.0
   mass            3 16.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
-  set type 2 type/fraction 3 0.5 887766
+  set type 2 type/ratio 3 0.5 887766
   set type 1 charge  0.00
   set type 2 charge  0.01
   set type 3 charge -0.01
@@ -36,142 +36,142 @@ pair_coeff: ! |
   * * ffield.reax.mattsson H C O
 extract: ! ""
 natoms: 64
-init_vdwl: -3296.3503506624793
+init_vdwl: -3524.467708131265
-init_coul: -268.63677950571287
+init_coul: -302.02867099328955
 init_stress: ! |-
-  -1.0115766891336298e+03 -1.2088131753999489e+03 -8.2791874767348656e+02 -2.3899453277851464e+02  1.9901049958702231e+02 -6.5090424115686358e+02
+  -1.0677680011562386e+03 -6.1615943556624609e+02 -1.1905725617489425e+03 -1.7617473887006850e+02 -1.7857285218511987e+02 -4.5170589942510560e+02
 init_forces: ! |2
-    1 -8.6436073169042203e+01 -2.4400814471028966e+01  1.0905778351740135e+02
+    1 -2.0620959441247908e+01 -2.8820697332017556e+02 -2.2672399163125171e+01
-    2 -1.0912360851161381e+02 -1.7785390915789219e+02 -2.2174396944101937e+02
+    2 -1.0143214986836621e+02 -1.1388888472939423e+02  2.6976278445027866e+01
-    3 -1.7205686042941795e+02  1.8323463801374010e+02  1.3330073949860362e+01
+    3  1.3200209041777239e+02 -1.9229725450665623e+02  1.2156996007594074e+01
-    4  3.5074883698050790e+01 -5.4658573523678996e+01  8.8946983653047340e+01
+    4  2.0117456013337167e+02  2.6993439521718074e+02 -1.2177483997484373e+02
-    5  1.8037666038924445e+02  1.5258130212658664e+01 -8.1473951707266664e+01
+    5 -7.0613645562227973e+01  1.0169064941958388e+02 -1.6196514543964639e+02
-    6  1.3687016587487102e+02 -2.9993359047535205e+02  3.1610843762057812e+01
+    6  2.9254020469168566e+01 -1.0681325418135543e+00 -3.3004963577390396e+02
-    7 -5.3040478511967407e+01 -1.2906564054460426e+02 -1.6364626011721845e+02
+    7  1.8383017268349626e+01  7.4508685004647774e+01 -2.4201433524953433e+01
-    8 -1.5098093043741406e+02  4.1651970160590970e+01  1.5340103366817354e+02
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-    9  1.7340129928959293e+01  8.8054766076132950e+01  2.4310262794648661e+01
+    9  3.9335344160688607e+01  7.5096170126298418e+01  1.5025410464937369e+01
-   10  8.3732473664111822e+01  1.4163802420547773e+02  1.2086953212785974e+02
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-   11 -4.2433035390388874e+01  6.5812517236648006e+01  1.3461956725415703e+02
+   11 -1.3605771407361792e+02 -2.1395437458065782e+01  2.1182451909806093e+02
-   12 -9.6266601388748128e+01 -2.5379001755851835e+01  7.7659919394842500e+00
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-   13 -6.5393078499150931e+01 -4.9454699468880946e+01 -3.8254305288102898e+01
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-   14  8.2607951316806449e+01 -6.8984439086417567e+01 -9.2468559306204710e+01
+   14  1.1263124700442397e+02 -3.3887875510225548e+01 -1.7753169053988785e+02
-   15 -6.6187434150450684e+01  2.1289685674401704e+02  7.8580288164394176e+01
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-   16  1.8897543273751987e+02  5.3397684583320228e+01  6.3460608305143431e+01
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-   17  1.4554759813765031e+02 -3.9370375612854211e+01 -9.7056561289015221e+01
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-   19  2.6896526778434691e+02  3.6948523216182610e+02 -3.3986956263391414e+02
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-   27 -6.4957092731555079e+01  6.8730894090822545e+01  1.7879679090575814e+02
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-   28 -3.5591147454501368e+00  3.8919120211497962e+01  3.2899891202019738e+01
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-   29 -7.1006654872719238e+01  3.4395396834237154e+01  2.5490290273424105e+01
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-   30 -1.7028325267142560e+02 -1.9865767607180553e+02 -1.1525322636144483e+02
+   30  5.3531414889082988e+01 -2.5505328713201666e+02  4.5094984039863505e+01
-   31 -1.4030343203666592e+02  1.6505252880438636e+02 -1.2536824728321348e+02
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-   32  2.8083940532792852e+01 -5.9613080258602423e+01 -1.7589243121123940e+02
+   32 -3.9359841302357175e+01 -6.1695026591294024e+01 -3.5416228135732860e+02
-   33 -6.0786787938223988e+01 -6.2914083425882403e+01  6.1724187337270543e+01
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-   34 -2.2381506031982109e+01  1.0258481649700494e+02 -7.2581426601092289e+01
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-   35  2.6826897000164860e+02 -2.1830766483611634e+02  1.2929910897210587e+02
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-   36  1.0617788606545010e+02  1.8844480945948908e+02 -1.9952637621677195e+02
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-   38 -2.9568079732966703e+02  1.0466330586524869e+02  1.5539102098367138e+02
+   38  2.3286244499276044e+01 -7.3463188419963174e+01  6.6182447168628897e+01
-   39  9.0313772894092821e+01 -5.7763893527493209e+01  2.4405485803219346e+01
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-   40  2.0368385039374967e+01 -1.0212243725288241e+02  5.8977256992383225e+01
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-   41 -5.4472403223120203e+01  1.3664060494004097e+01 -7.0498722233072925e+01
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-   42 -1.0110613172512772e+02  3.7733470557342038e+01 -7.1384152705391784e+01
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-   43  2.2496360806160274e+02  9.5374846176895645e+01  1.2314600313131321e+02
+   43  1.0644037184805237e+02 -1.1798237729343127e+01  2.2444023167465221e+02
-   44  8.9930414141415653e+01 -9.8548000406723986e+01 -8.6016793720029909e+01
+   44  7.3103033510634674e+01 -1.0639712819453868e+02 -6.4419147487218368e+01
-   45  1.8042451487789609e+01  1.2291681595021672e+02  4.8750513798444771e+01
+   45  8.2019510204274837e+01  9.9222282390238078e+01  7.4226544045696841e+01
-   46  1.4360528923605511e+01 -2.8393705665522205e+01  2.5000665776800748e+01
+   46  2.6987179031291557e+00  6.0802477196864082e+00 -4.9100091961696268e+00
-   47  3.3430180733495789e+01 -1.9134003719608592e+02 -6.9378872162649785e+01
+   47  2.8060825057219741e+01  1.1645088806762989e+00 -8.5131949431915629e+01
-   48  6.5977481507414737e+01 -2.0569144157798024e+02 -2.3305633430859448e+01
+   48 -8.2804153670198829e+01 -1.4102266794745205e+02  2.0928003362143991e+02
-   49 -3.6805309882726834e+02 -2.5080697208449138e+01  1.0725330582435194e+02
+   49 -5.8165751380485538e+01  7.1330406506573993e+01  2.0325948979895443e+01
-   50  3.3568380074196661e+01 -7.2887959381521910e+01  8.4247363622347109e+01
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-   51  1.3937571489940009e+02 -1.0241922204671263e+02  1.5837793886668237e+02
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-   52 -1.1015736921987484e+02  1.2143381508599626e+02 -1.3301954780997897e+02
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-   54 -9.3809048702850468e+00  6.3003589530582012e+01  1.8485428176102951e+02
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-   55  1.1268442794862931e+02 -1.7912573126673601e+02  7.6216834182693233e+01
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-   57  9.5486141883804535e+01  7.3675172824019725e+01 -6.4017779318177091e+01
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-   58 -2.6940387352055815e+01 -9.1882719416077734e+00 -1.6496876672222488e+01
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-   59 -6.1110604213739784e+01  1.0339564891274583e+02  8.0387279300896552e+01
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-   60 -1.3438307290047304e+01  6.2821560489016619e+01 -1.4960910695536089e+02
+   60 -9.1628091969569567e+01  1.8229641035036332e+02 -1.2725695337114045e+02
-   61 -3.7436807177941901e+01 -1.0060440409572418e+02 -7.2129567761936670e+01
+   61  9.5375196712380139e-01 -2.6509107887231515e+01 -5.0642587295592669e+00
-   62  1.5913069360497735e+01 -7.4587444709681003e+00  2.7411930168532034e+01
+   62  4.7810636503807565e+01 -2.0874245815617986e+01 -1.3364749086442728e+02
-   63  1.3132402121938716e+02 -1.2633666867998599e+02 -5.9237822651056007e+01
+   63  6.9126087516350310e+01  2.4753540632189853e+01 -6.8251279263374286e+01
-   64  1.0528416436964088e+02  1.1185676743727093e+02  7.6927706681792429e+01
+   64  7.5813761812372633e+01  1.2796479366919257e+02 -5.4612837931889025e+01
-run_vdwl: -3296.3468820327244
+run_vdwl: -3524.4640957298143
-run_coul: -268.63661874354375
+run_coul: -302.02896022824405
 run_stress: ! |-
-  -1.0114879837664473e+03 -1.2087430287015966e+03 -8.2783958944769802e+02 -2.3908224870200783e+02  1.9895929948999779e+02 -6.5093393277361292e+02
+  -1.0678086159604027e+03 -6.1620656749535647e+02 -1.1906153739938306e+03 -1.7617109472932708e+02 -1.7857773773097585e+02 -4.5169485167493195e+02
 run_forces: ! |2
-    1 -8.6437645087040067e+01 -2.4400562180957351e+01  1.0906066254553539e+02
+    1 -2.0622413686833745e+01 -2.8820193576283310e+02 -2.2669097668917704e+01
-    2 -1.0912275665241053e+02 -1.7786252590616218e+02 -2.2173930761917526e+02
+    2 -1.0143680571866237e+02 -1.1388898266692752e+02  2.6969970002799620e+01
-    3 -1.7205763157578019e+02  1.8323288100722453e+02  1.3329429976402201e+01
+    3  1.3200126141356955e+02 -1.9229335937496592e+02  1.2158093514201409e+01
-    4  3.5076762638460409e+01 -5.4659870228622246e+01  8.8949923949362500e+01
+    4  2.0117398288215077e+02  2.6993216982997205e+02 -1.2177474343956361e+02
-    5  1.8037851727311079e+02  1.5258819157296621e+01 -8.1471824505046186e+01
+    5 -7.0615035474971251e+01  1.0169131653918561e+02 -1.6196678297598515e+02
-    6  1.3693758232722558e+02 -2.9996076554788232e+02  3.1544103577304767e+01
+    6  2.9261975376719349e+01 -1.0739277626797730e+00 -3.3005756770459016e+02
-    7 -5.3040940882157734e+01 -1.2906590024224255e+02 -1.6365072194268137e+02
+    7  1.8385842816822446e+01  7.4507384367651582e+01 -2.4197811014932395e+01
-    8 -1.5098199162393547e+02  4.1652246872814757e+01  1.5340185354669362e+02
+    8 -8.9300961154990887e+01 -2.5221227087947298e+02  1.5634150185788340e+02
-    9  1.7338937131206805e+01  8.8052623671376480e+01  2.4311464733168261e+01
+    9  3.9333930830650580e+01  7.5096001349764478e+01  1.5023461366250395e+01
-   10  8.3731216255426517e+01  1.4163544349001512e+02  1.2086773194932107e+02
+   10 -7.4911063466758378e+01  1.4391362380338688e+02 -1.2206330707255816e+02
-   11 -4.2431645167783358e+01  6.5809284879610303e+01  1.3461058585127651e+02
+   11 -1.3605857752294764e+02 -2.1399862278838057e+01  2.1181472601820093e+02
-   12 -9.6268502974108401e+01 -2.5380508031933715e+01  7.7613919613213387e+00
+   12  7.2425912065508244e+00  4.9984134471503289e+01 -4.8176283210023207e+01
-   13 -6.5394480799184038e+01 -4.9454690134569510e+01 -3.8251921533789378e+01
+   13 -1.4916452466572150e+02 -9.2937737119382078e+01  1.5478918319527253e+02
-   14  8.2607648143581144e+01 -6.8981518310093449e+01 -9.2465919648906919e+01
+   14  1.1263465068882249e+02 -3.3885963290803552e+01 -1.7753423731301649e+02
-   15 -6.6184911564685194e+01  2.1289827790699042e+02  7.8579764996083128e+01
+   15  1.8566932132690619e+02  2.9765483580371711e+02  1.4649031820628238e+02
-   16  1.8897212100631526e+02  5.3401557991805042e+01  6.3454265397142500e+01
+   16 -4.1715800177771158e+01  2.1050932448552717e+02  3.1084567403208797e+02
-   17  1.4554879673647156e+02 -3.9369818695332363e+01 -9.7059433050641857e+01
+   17 -9.4919218632035018e-01  3.6273002216368431e+00 -3.0877324947577961e-01
-   18 -4.5104364652465691e+01 -1.8896630466961875e+02  1.1164283921546559e+02
+   18  2.1491828392980855e+02 -7.9512210714683889e+01  3.0313283672174407e+02
-   19  2.6896544439509694e+02  3.6948380976016932e+02 -3.3986849873937234e+02
+   19  1.0451277723711183e+02  4.7675231224717088e+01  1.6060316497541899e+02
-   20 -7.5474652635907873e+01 -8.6015213272245504e+01 -4.8259676480768809e-01
+   20  2.1792991487735500e+02  2.1056622173951092e+02  2.3922781575954716e+01
-   21 -7.3095940937548960e+01 -5.7464788467137694e+01 -1.1787855066724634e+02
+   21 -7.0832382152983271e+01  7.7611344470322496e+00 -2.1056558340803331e+01
-   22  1.5517351794732136e+02 -1.2975689546114967e+02  8.0540859481818742e+01
+   22 -9.5094074816669135e+01 -1.0164265138147877e+02 -9.5864063596900237e+01
-   23  7.9115865455975012e+01 -1.3150472802357561e+01 -2.5876503956346053e+01
+   23 -4.3994493569698548e+01 -8.7012066058884116e+01 -5.4477161477025973e+01
-   24 -2.0722276003223385e+02  2.1428270990874043e+02 -1.2405357611708547e+02
+   24 -2.8332035774767724e+02 -9.1429312116758425e+01 -1.7042298971171533e+02
-   25 -1.1375429959489580e+02  1.9146061264686494e+02 -8.3222256641294663e+01
+   25  1.1546641426471593e+01  2.1135160840748341e+01 -1.5600913686144443e+01
-   26  2.8613970510624404e+02 -2.1815485596507278e+02  2.3221441960858138e+02
+   26  1.1606254494660804e+02 -9.5607187419221251e+00  1.7371133367525132e+01
-   27 -6.4953545994003377e+01  6.8732504333245046e+01  1.7879777515705371e+02
+   27  8.5043493707906606e+01 -1.4246476176452398e+02 -8.1192577764446639e+01
-   28 -3.5609706858523174e+00  3.8914845051174211e+01  3.2895014258375397e+01
+   28 -6.2489536495260026e+01  3.4197613265923124e+01 -4.6355381286373934e+01
-   29 -7.1006962970615220e+01  3.4395946962585107e+01  2.5490302918559674e+01
+   29 -3.6716422047413765e+01  5.0785105132017371e+01  3.4422839917837486e+01
-   30 -1.7028397298399719e+02 -1.9865780309887722e+02 -1.1525330878428163e+02
+   30  5.3525854234502305e+01 -2.5504756808810566e+02  4.5091745592977979e+01
-   31 -1.4030595583104076e+02  1.6505149109610096e+02 -1.2536961295119134e+02
+   31 -3.3750216875432066e+01  4.0418627433195509e-01 -1.2106654374560462e+02
-   32  2.8084746879715730e+01 -5.9606705649399501e+01 -1.7588207877218977e+02
+   32 -3.9333921368952133e+01 -6.1710564980917923e+01 -3.5413813229581325e+02
-   33 -6.0786242960574022e+01 -6.2913885176828828e+01  6.1724433850103161e+01
+   33 -5.3391470920757719e+01 -6.3067045367496107e+01  2.8344004655424090e+01
-   34 -2.2381168039316268e+01  1.0258398798459802e+02 -7.2580420302975753e+01
+   34 -1.2028087422513809e+02  7.2783166248276061e+01 -1.0017285218897264e+02
-   35  2.6830990081622787e+02 -2.1835204404249015e+02  1.2931018843147504e+02
+   35 -2.0560641347323656e+01  1.9869830660170942e+02  7.5519877404977706e+01
-   36  1.0617963217845744e+02  1.8843796909876622e+02 -1.9952176446060335e+02
+   36  3.3638401074129831e+01 -9.6409737349492033e+01  2.7393776356194348e+01
-   37 -1.8503402227685811e+02  1.2695504061699209e+02 -6.1823411355500355e+01
+   37 -7.5204256499413837e+00 -1.1033417457119046e+02  5.3562405818863390e+01
-   38 -2.9568399770704622e+02  1.0466662636959578e+02  1.5539009610875451e+02
+   38  2.3286139705692303e+01 -7.3462281540250984e+01  6.6182227309247821e+01
-   39  9.0314570392701199e+01 -5.7764115394488343e+01  2.4405095735494033e+01
+   39 -3.3321649217589851e+01 -1.3473484935365008e+01  2.5320134490100896e+00
-   40  2.0369156227530599e+01 -1.0212187254286960e+02  5.8977622919450276e+01
+   40  1.0689809306395027e+02 -8.6544933735419448e+01  7.0815683184515578e+01
-   41 -5.4470510869266015e+01  1.3662227244573693e+01 -7.0490380604491506e+01
+   41 -1.3222516776597374e+02 -7.5378122475487800e+01 -3.0201303317934122e+02
-   42 -1.0110530047858049e+02  3.7731202989968210e+01 -7.1386374496910719e+01
+   42 -2.1543667703024141e+02  1.3826863815831948e+02  2.6203245455058457e+01
-   43  2.2495960799582232e+02  9.5372714343303912e+01  1.2314241456430595e+02
+   43  1.0642550314114835e+02 -1.1787437062227083e+01  2.2445263610680527e+02
-   44  8.9934882887196963e+01 -9.8543527246862695e+01 -8.6022172212180365e+01
+   44  7.3104497221046472e+01 -1.0639906215733886e+02 -6.4418867717943854e+01
-   45  1.8033520031139599e+01  1.2290938260195539e+02  4.8756688104804162e+01
+   45  8.2015470823910036e+01  9.9219440214538878e+01  7.4225442313100984e+01
-   46  1.4361839506594013e+01 -2.8393917262125949e+01  2.5000422631182474e+01
+   46  2.6988443815519489e+00  6.0801874561435199e+00 -4.9102291548068910e+00
-   47  3.3429877782459641e+01 -1.9133540583883391e+02 -6.9377262749149708e+01
+   47  2.8060668892889129e+01  1.1641136347786447e+00 -8.5131625509811840e+01
-   48  6.5990004078562464e+01 -2.0569338794984392e+02 -2.3314637198125183e+01
+   48 -8.2803344820086608e+01 -1.4102644306116639e+02  2.0927820887654869e+02
-   49 -3.6809322631363733e+02 -2.5025981981696823e+01  1.0734144239898833e+02
+   49 -5.8166600997434671e+01  7.1331771679688856e+01  2.0328122653374038e+01
-   50  3.3569219922950602e+01 -7.2886698417202680e+01  8.4245785013977056e+01
+   50 -7.9172443931147543e+00 -5.3645033979653363e+01  2.6216988704380775e+01
-   51  1.3937840161131851e+02 -1.0242257034381630e+02  1.5838167570232804e+02
+   51  1.4066529234354221e+02 -1.3191411335238999e+02  2.0633721647249638e+02
-   52 -1.1015632519571759e+02  1.2143397586854937e+02 -1.3302347496060023e+02
+   52 -6.0059684325586218e+01  6.7183993649086290e+01 -3.7905682410037535e+01
-   53 -5.5089426238213143e+01  3.3316281975316286e+02 -7.4271240172002706e-02
+   53 -1.9790191349595023e+02  2.0813139238151655e+02 -1.6925450810318728e+02
-   54 -9.3687742955109137e+00  6.2990741970756417e+01  1.8487238090605700e+02
+   54  1.9889101907392639e+01  1.1514089230191617e+02  2.1269139330650734e+02
-   55  1.1268678311310606e+02 -1.7912913164827566e+02  7.6217416717889748e+01
+   55 -4.3262618959665872e+01  5.7525150214720547e+01 -2.6464750475919018e+01
-   56 -4.5806154616486943e+01 -1.3684453580988600e+02  4.1676759373489766e+01
+   56 -2.8974397980366522e+01  1.0284367748153825e+01 -2.6815477033117585e+01
-   57  9.5485704227965911e+01  7.3672454441368231e+01 -6.4019152364471736e+01
+   57 -8.7930764191870630e+00  1.3174201848663994e+01  1.9345998043400019e+01
-   58 -2.6940596532815384e+01 -9.1863734979434319e+00 -1.6497051289566816e+01
+   58  8.0492196620158239e+01 -1.0419591141572728e+02  2.6806891754760034e+02
-   59 -6.1118963218972965e+01  1.0340128135495597e+02  8.0392569432165885e+01
+   59  9.2411004115920647e+01 -5.4135175827278175e+01 -5.5622747906537299e+01
-   60 -1.3439582130914836e+01  6.2820376074347955e+01 -1.4960914576393716e+02
+   60 -9.1608544923073055e+01  1.8230848861644441e+02 -1.2723866663727966e+02
-   61 -3.7435810911347573e+01 -1.0060262070691427e+02 -7.2129466739698870e+01
+   61  9.5327444014250529e-01 -2.6510578831570086e+01 -5.0649683499479599e+00
-   62  1.5913491338811767e+01 -7.4593609075659995e+00  2.7412825126279046e+01
+   62  4.7811170825553390e+01 -2.0874556679482026e+01 -1.3364552038007898e+02
-   63  1.3132146995609114e+02 -1.2633718643910591e+02 -5.9233334916534574e+01
+   63  6.9125960676341720e+01  2.4754062628588279e+01 -6.8251054194541709e+01
-   64  1.0528511106781713e+02  1.1185795842149707e+02  7.6928226208764087e+01
+   64  7.5811425465168369e+01  1.2794306814554174e+02 -5.4642679206528861e+01
 ...

unittest/force-styles/tests/atomic-pair-reaxff.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 30 Jul 2021
+lammps_version: 2 Apr 2025
 tags: slow, unstable
-date_generated: Mon Aug 23 20:32:03 2021
+date_generated: Fri Apr 25 19:44:16 2025
 epsilon: 2e-10
 skip_tests:
 prerequisites: ! |
@@ -22,8 +22,8 @@ pre_commands: ! |
   mass            1 1.0
   mass            2 12.0
   mass            3 16.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
-  set type 2 type/fraction 3 0.5 887766
+  set type 2 type/ratio 3 0.5 887766
   set type 1 charge  0.00
   set type 2 charge  0.01
   set type 3 charge -0.01
@@ -36,142 +36,142 @@ pair_coeff: ! |
   * * ffield.reax.mattsson H C O
 extract: ! ""
 natoms: 64
-init_vdwl: -3296.3503506624793
+init_vdwl: -3524.467708131265
-init_coul: -327.06551252279405
+init_coul: -347.64664274403816
 init_stress: ! |-
-  -1.0522112314759529e+03 -1.2629480788292253e+03 -8.6765541430727546e+02 -2.5149818635822436e+02  2.0624598409299585e+02 -6.4309968343216588e+02
+  -1.1051529177610175e+03 -6.9898054108727558e+02 -1.2354119890986140e+03 -1.8088602511205445e+02 -1.6771232489482543e+02 -4.4506735206412708e+02
 init_forces: ! |2
-    1 -8.8484559491557576e+01 -2.5824737864578474e+01  1.0916228789487663e+02
+    1 -1.9975568051760412e+01 -2.9038675172531003e+02 -2.4262971074791462e+01
-    2 -1.1227736122976231e+02 -1.8092349731667568e+02 -2.2420586526896210e+02
+    2 -1.0096684921630010e+02 -1.1446632411858079e+02  2.7107768487143847e+01
-    3 -1.7210817575849001e+02  1.8292439782308699e+02  1.3552618819720600e+01
+    3  1.3570779596618439e+02 -1.9708962364052729e+02  9.1414372627491360e+00
-    4  3.2997500231086512e+01 -5.1076027616186423e+01  9.0475628837094987e+01
+    4  2.0163792773517747e+02  2.6653872421153397e+02 -1.2060099790512635e+02
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-   32  2.7179939937138652e+01 -6.0162678551485335e+01 -1.7668459764117409e+02
+   32 -3.7500759039176550e+01 -6.0047656479514636e+01 -3.5728452301791907e+02
-   33 -6.2659124615697849e+01 -6.4421915847941165e+01  6.4151176691093141e+01
+   33 -5.7427697249306938e+01 -6.7794066316939762e+01  2.7907425859183743e+01
-   34 -2.2118740875419427e+01  1.0450303589341122e+02 -7.3997370482692745e+01
+   34 -1.2191934999027400e+02  6.8647103365074955e+01 -1.0367606340867090e+02
-   35  2.6987081482968597e+02 -2.1523754104000369e+02  1.3052736086179686e+02
+   35 -2.0897696998933760e+01  2.0449496591808042e+02  7.6198711397567948e+01
-   36  1.0368798521815600e+02  1.8816694370725310e+02 -1.9748485159172913e+02
+   36  3.1472546108811954e+01 -1.0332452658786762e+02  2.6674532495368144e+01
-   37 -1.8012152564003969e+02  1.2997662140302771e+02 -6.3547259053586927e+01
+   37 -3.9182891641487032e+00 -1.0674817278677520e+02  5.4426669939481926e+01
-   38 -2.9571525697590874e+02  1.0441941743734624e+02  1.5582112543442304e+02
+   38  2.3823688143357899e+01 -7.3606214196437548e+01  6.5169031336415145e+01
-   39  8.7399620724575939e+01 -6.0025787992410734e+01  2.2209357601282722e+01
+   39 -3.3251571306393650e+01 -1.4168113735891747e+01  2.1818673759649885e+00
-   40  2.0541458171950772e+01 -1.0735817059032904e+02  5.8656280350524156e+01
+   40  1.0600741402342176e+02 -8.7425872749493209e+01  7.1268818931891602e+01
-   41 -5.8893965304898771e+01  1.1850504754315740e+01 -6.6138932259023889e+01
+   41 -1.3045962544388613e+02 -7.8939297254937330e+01 -2.9611694773461971e+02
-   42 -9.6894702780993356e+01  3.8926449644174937e+01 -7.5794133002763360e+01
+   42 -2.1462663012226312e+02  1.3932915585637832e+02  2.5524443635915620e+01
-   43  2.2475651760389374e+02  9.5503072846836602e+01  1.2308683766845417e+02
+   43  1.0622863748895415e+02 -1.1433924368638060e+01  2.2669839882863141e+02
-   44  8.9821846939843198e+01 -1.0615882525757729e+02 -8.6326896770189904e+01
+   44  7.5252755426328605e+01 -1.0611616477717826e+02 -6.4238915017796927e+01
-   45  1.7193681344342732e+01  1.2889564928820488e+02  5.2922372841251153e+01
+   45  7.8625452329720645e+01  9.4864369916197433e+01  7.4434029092446437e+01
-   46  1.3549091739280518e+01 -2.9276447091757351e+01  2.2187152043657001e+01
+   46  2.0401255029749783e+00  3.9538817739954917e+00 -4.0794059101275346e+00
-   47  3.3389460345593193e+01 -1.9217121673024394e+02 -6.9954603582952615e+01
+   47  2.5609332133324486e+01  6.3407994179053233e+00 -8.6486927019356017e+01
-   48  7.3644268618851228e+01 -2.0953201921822756e+02 -2.3192562071413256e+01
+   48 -8.6092152175950361e+01 -1.3803372609296196e+02  2.1311367949744701e+02
-   49 -3.7593958318940844e+02 -2.4028439106860226e+01  1.0779151134440963e+02
+   49 -5.9224556772478813e+01  7.0285567397228959e+01  2.3496177930449171e+01
-   50  3.8603926624327279e+01 -7.3615255297989023e+01  9.0412505212291279e+01
+   50 -8.6776170422791097e+00 -5.2941999924042754e+01  2.6585062491247836e+01
-   51  1.3736689552214187e+02 -1.0204490780187885e+02  1.5814099219652562e+02
+   51  1.3903027347755059e+02 -1.2819473529437320e+02  2.0594196049301314e+02
-   52 -1.0797151154267804e+02  1.1876989597626228e+02 -1.3296150756377062e+02
+   52 -6.1106493704673852e+01  6.7644761959361361e+01 -3.6420900035118514e+01
-   53 -5.3843453069456608e+01  3.3257024143956778e+02 -2.3416395383755173e-02
+   53 -1.9459057020142512e+02  2.0597736590718341e+02 -1.7148969961644377e+02
-   54 -1.0678049522667131e+01  6.2807424617056697e+01  1.8344969045860529e+02
+   54  2.1792803984424140e+01  1.1705885121838426e+02  2.1816856482598621e+02
-   55  1.1232135576105669e+02 -1.7906994470561887e+02  7.6534265234548087e+01
+   55 -3.8861231168562227e+01  5.0444928368787494e+01 -2.6470728767199223e+01
-   56 -4.1035945990527210e+01 -1.4084577238065111e+02  3.7489705598247944e+01
+   56 -2.5335356680495913e+01  1.5303290166246819e+01 -2.8928404325531865e+01
-   57  9.9903872061945378e+01  7.0936213558024932e+01 -6.8656338416451703e+01
+   57 -8.5836413332049499e+00  1.3417900731797710e+01  1.9293697283212957e+01
-   58 -2.7563844572723873e+01 -6.7426705471932156e+00 -1.8442803060444724e+01
+   58  8.0517329219131028e+01 -1.0356019543155350e+02  2.6833094697087506e+02
-   59 -6.6637290503388542e+01  1.0613630918459900e+02  8.7741455199771877e+01
+   59  9.5220847078450319e+01 -5.5503238673930525e+01 -5.7716388445197751e+01
-   60 -1.7749706497436613e+01  6.3756413885635709e+01 -1.5086911682892671e+02
+   60 -9.1852973158508874e+01  1.8187014698633817e+02 -1.2675125128824241e+02
-   61 -3.3559889608750574e+01 -1.0076809277084796e+02 -7.4536003122045898e+01
+   61  1.1252548815549714e+00 -2.5751305851222188e+01 -4.7749990408133192e+00
-   62  1.5883833834736391e+01 -5.8439916924705493e+00  2.8393403991146428e+01
+   62  4.8013582816585995e+01 -2.2130955596579319e+01 -1.3288156575406396e+02
-   63  1.3294237052896685e+02 -1.2724619636183077e+02 -6.4882384014218175e+01
+   63  6.9406071621032808e+01  2.5581535425999185e+01 -6.8743205502411129e+01
-   64  1.0738250214938935e+02  1.2062290362868680e+02  7.4541927445529822e+01
+   64  7.7451429132741524e+01  1.3059935131137277e+02 -5.5603940263179993e+01
 ...

unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 30 Jul 2021
+lammps_version: 2 Apr 2025
 tags: slow, unstable
-date_generated: Mon Aug 23 20:32:03 2021
+date_generated: Fri Apr 25 19:44:17 2025
 epsilon: 1e-11
 skip_tests:
 prerequisites: ! |
@@ -22,8 +22,8 @@ pre_commands: ! |
   mass            1 1.0
   mass            2 12.0
   mass            3 16.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
-  set type 2 type/fraction 3 0.5 887766
+  set type 2 type/ratio 3 0.5 887766
   set type 1 charge  0.00
   set type 2 charge  0.01
   set type 3 charge -0.01
@@ -36,142 +36,142 @@ pair_coeff: ! |
   * * ffield.reax.lg H C O
 extract: ! ""
 natoms: 64
-init_vdwl: -2454.3149508399256
+init_vdwl: -2496.1125481542695
-init_coul: -344.1380904917979
+init_coul: -368.6319568947483
 init_stress: ! |2-
-   4.8195587070292204e+03  4.4865954368949615e+03  3.2679588293062939e+03 -1.8469678134590631e+03  7.6556385424846258e+02 -4.9517278307742424e+02
+   1.6869392467797309e+03  2.8301133922869371e+03  1.4880170784765373e+03  3.6646386308977796e+01  1.6609470513189149e+02  3.2809443028426597e+02
 init_forces: ! |2
-    1 -1.9811664067580159e+02 -1.5618748554879568e+02 -1.0716617094919916e+02
+    1 -5.9749219487541559e+01 -1.8981661209604346e+02 -1.7189084816914973e+02
-    2 -4.1075966889759641e+01 -6.7708246449675286e+01 -4.2506724189242021e+01
+    2 -1.6018654381456199e+02 -4.7302744097785478e+01  1.4065596852580896e+01
-    3  3.1596544789529464e+01  8.8571277602644372e+01  1.4850846557451493e+02
+    3  1.0153905266173749e+02 -2.1318467682732856e+02  8.1755940380535122e+01
-    4  1.7447178183928258e+02  3.2866954415452341e+01 -3.1178861314763104e+01
+    4  1.3163692345475039e+02  2.1223635271692950e+02 -2.1298596181039215e+02
-    5  1.1873199005658965e+02  5.9095115842130738e+01  2.3739439807686244e+02
+    5 -3.4330736402782861e+01  2.3574152237894998e+02 -2.7854592423182261e+01
-    6  1.3052453610124785e+03 -4.4208109447712940e+02 -1.4245452171137986e+03
+    6  2.5901524942915387e+02 -1.4854201722287974e+02 -6.1000126889202306e+02
-    7 -8.7153363585940426e+01 -1.0895261162467359e+02 -3.5604687372058174e+02
+    7 -8.7701774448021510e+00  1.3375245176863316e+02 -8.8782307286439291e+01
-    8 -9.1047579854191298e+01  4.4450937169776779e+01  1.1879559986803987e+02
+    8 -2.5152187689908476e+02 -1.8292646261584389e+02  2.3501661442309762e+02
-    9  4.7456602925193152e+01  1.7227642506022326e+02 -1.4638226748448135e+01
+    9  2.3691792690519485e+01  2.1519129442142720e+01 -3.7699817692669548e+01
-   10  6.3508986324759455e+01  4.8590610415561628e+01  1.1075535682642681e+01
+   10 -1.0655036061489957e+02  1.9172583671761805e+02 -3.3034930218977884e+01
-   11 -5.1919052217198583e+01  7.3820742396411902e+01  5.1375340691983368e+01
+   11 -2.8081756703548473e+02 -7.5258217736535869e+02 -4.8049817002835186e+02
-   12 -1.0171933720752850e+02 -1.9845958414352879e+01 -1.7437665462751557e+01
+   12  4.0430818215145528e+01  1.0942910728602838e+02 -6.9823926175316046e+01
-   13 -7.3048376131505080e+01 -4.5586627360378003e+01  2.8533062846208615e+01
+   13 -7.2199265990878985e+01 -1.2310388843676040e+02  1.5875838913587515e+02
-   14  8.6287140258370783e+01 -4.1664353236768285e+01  1.7094340432183635e+01
+   14  6.8750298337783875e+01 -6.7687776370731655e+01 -1.6646468503968771e+02
-   15 -3.5690271737605578e+01  1.2671711108383596e+02  4.5865072089126130e+01
+   15  3.4048600054287755e+02  9.3352547524737338e+02  6.5067319356423059e+02
-   16  1.0608232372370705e+02  3.5980003156299965e+01  1.8676593635939877e+01
+   16  3.9038542316372267e+00  1.1101705229406329e+02  2.2089394416522637e+02
-   17  2.3577630118103406e+02 -9.8579505236746954e+01  4.1005658232556264e+01
+   17 -2.6953978131891816e+00  1.2284105720684246e+00 -2.7874123752590441e+00
-   18 -2.0815299273687838e+01 -1.1578579968450181e+02  6.5566787154472564e+01
+   18  3.1958077222302319e+02 -2.9457031875442533e+02  3.5279607883501552e+02
-   19  4.3265264076047565e+01  1.0913234729250026e+02  3.0900987497773781e+02
+   19  2.0834519987612299e+02 -5.0800230906058530e+01  2.1689314079982597e+02
-   20 -1.0086773950039212e+02  7.4841212143884178e+01 -1.6547856280073174e+02
+   20  6.9132770199664904e+01  2.1579928780954157e+02 -8.6955867438840784e+01
-   21 -8.5974538718180185e+01 -4.5982868874736553e+00 -7.3066508052443197e+01
+   21 -1.1929298155172674e+02  9.9308753705085291e+00 -2.1738150427238967e+01
-   22  1.3343492132570228e+02 -1.2211943449611935e+02  9.0328124087551714e+01
+   22 -4.3449199612317102e+01 -2.2611834293199379e+02 -9.2147511761502244e+01
-   23  5.2985077374888242e+01  2.0040750326968670e+01 -9.0416982004676285e+00
+   23 -2.9162353240421208e+01 -6.1456123952839924e+01 -5.2667536136461315e+01
-   24 -1.8957025969382900e+02  8.1671696884795594e+01 -1.2920621849543304e+01
+   24 -1.1096120573253947e+02 -7.2591228907611423e+01 -9.5256838651695901e+01
-   25 -1.0067836293726943e+02  1.3220054680372061e+02 -4.8975895235994514e+01
+   25  3.5599489266019184e+01  2.7081408393632938e+01 -2.6779602695972518e+01
-   26  2.1849478729429595e+02 -1.9386903120078873e+02  1.7116657218419905e+02
+   26  9.2391066200784078e+00 -2.2968916453192801e+01 -1.5246445927226254e+01
-   27 -3.7478069218093054e+01  3.0044804022729668e+01  9.3872627169946981e+01
+   27  8.4301377418295786e+01 -6.8245429573690117e+01 -3.6691125670706853e+01
-   28  9.9359193467603447e+01 -5.5156189036814197e+01 -3.1541196450035862e+01
+   28 -3.0350463100361214e+01  4.8447122051576521e+01 -7.6818914831685285e+00
-   29 -3.9530012231991577e+01  5.6689953230829516e+01  2.5358584427671591e+01
+   29  6.0145415351971920e-01 -1.2336625056779031e+01  5.2115510206984453e+01
-   30 -9.7652246814367359e+01 -2.2271920242502677e+02 -1.4460601547049527e+02
+   30  2.0383173645434425e+02 -3.3740173923092908e+02  7.4765149086858841e+01
-   31 -4.6192346966779660e+01  7.2790084189834801e+01  3.1159158603347159e+01
+   31 -2.7481842076079452e+01  4.1727677551950670e+01 -1.1219296376935310e+02
-   32  1.2013060628467482e+01 -3.4474347848945179e+01 -1.0622600014669111e+02
+   32 -2.3935841809989284e+02  1.5375690712299075e+02 -1.6155602962904717e+02
-   33  5.2551051115345899e+01  4.2704675585248992e+01 -3.0154896799402348e+01
+   33  7.8823030095401947e+01  1.6470032228411361e+02 -2.4915214715369562e+01
-   34  1.6822864099952508e+02 -1.6889974455174411e-02  1.1832622696299923e+02
+   34 -2.9197862419788669e+00  9.4897844183428788e+00 -3.4454398427553903e+00
-   35  5.1185090023661138e+02 -1.3214021604987868e+03  1.1319907541000705e+03
+   35 -2.4114682002772062e+02  1.9415882067189486e+02  2.2898623728112952e+02
-   36 -1.4331382529301770e+01  9.9702896436312813e+01 -1.3159358421899253e+02
+   36 -1.5234695223099358e+01 -6.2451942184415067e+01  3.2114547061042323e+01
-   37 -8.9317756897655170e+02  1.3544128453102769e+03 -7.5922493710251410e+02
+   37  7.5772802990591259e+01  4.2358100795021493e+01  8.0840908898965750e+01
-   38 -3.8384748878233495e+02  1.2143676601363995e+02  1.7580047976723245e+02
+   38  1.7388433829431364e+01 -7.3363242451352406e+01  8.4849583779819781e+01
-   39  1.6381134310552315e+02 -1.2998574463953297e+01 -7.8542909545440992e+01
+   39 -4.4540202138191951e+00  2.2240774766544483e+01  5.0013452948582881e+01
-   40  6.1412235617277069e+01 -2.0153615037329580e+01  4.3186957794586327e+01
+   40  1.9421310127906242e+01  4.4018731415108050e+01 -1.1193198296524670e+01
-   41  1.3114484088385700e+01  1.7854214885807362e+00  3.3683765652623272e+01
+   41 -2.9636520098528808e+02 -2.7241053606488487e+02 -3.5992124217653873e+02
-   42 -6.4838533708030567e+01  5.2662237041256951e+01 -6.8645855319467699e+01
+   42 -1.4685782653729663e+02  3.5819853079583766e+01  1.3293768507309352e+02
-   43  2.0925885626251986e+02  8.2942516657430446e+01  1.1786724503954716e+02
+   43  2.4841036121014760e+01 -2.6077708364675757e+01  2.9501691426197618e+02
-   44 -3.8463410277622316e+01 -7.5319916775507551e+01 -1.3445887472637637e+02
+   44  6.5952266773680776e+01 -1.0159862540920869e+02 -9.4831733758963708e+01
-   45 -3.4797907366083635e+01  7.6266761873331220e+01  4.3023416525121014e+01
+   45  3.1922935760562893e+02  3.3405700309308560e+02  1.3474726444560619e+02
-   46  2.3463432665038884e+01 -1.5313857576705434e+01 -3.8707451594217472e+00
+   46  1.5379879141775975e+01 -9.0266749789491074e-01  6.2430047633438734e-01
-   47 -3.7271493199629667e+01 -5.4876511333919964e+01 -1.9275411927395901e+01
+   47  5.6112167767713039e+01  9.7396583845521754e+00 -9.5354186718577679e+01
-   48  2.8275275023555270e+02 -1.7973942289882777e+02 -6.0167953907639026e+02
+   48 -1.5875605493702329e+02 -9.7882886194643376e+01  1.0126737958110370e+02
-   49 -2.0529905689923398e+03 -6.7838314309842900e+01  7.6230272883402529e+02
+   49 -2.8347524821517214e+02  1.0761858164321859e+02  1.6506001175992503e+02
-   50  1.3292222637274469e+02 -9.8795036249083523e+01  9.9132259532944744e+01
+   50 -3.6687309754685252e+01 -3.4841468646586378e+01  1.0676643968105390e+02
-   51  2.6168921895029325e+02 -1.9761595427509093e+02  2.4062513751852859e+02
+   51  2.0012778732430067e+02 -1.8082253491456601e+02  2.7067464503415988e+02
-   52 -1.2257063176561259e+02  1.3353869954874475e+02 -1.1598337420807951e+02
+   52 -5.8636368421617021e+01  3.9488221636495723e+01 -6.0871594306724376e+01
-   53  3.8021621191835879e+02  8.1199705966172496e+02  2.7057346247419935e+02
+   53 -1.5333495743587039e+02  2.9082676921961047e+02 -1.7525127796909626e+02
-   54  6.9440336670547481e+01 -1.1592524541887384e+02  2.2072297942372268e+02
+   54  5.4876138390508181e+01  2.3925092620987364e+01  1.5730606161757518e+02
-   55  8.7300666059627844e+01 -1.3907353173150571e+02  5.9541107879138451e+01
+   55 -2.6839666202896261e+01  3.8408370753823853e+01 -4.6678629995301890e+01
-   56  3.4771676857170365e+02 -2.4546959502036736e+02 -3.5077189358394327e+02
+   56  1.9449294032272817e+02 -1.9309019528120450e+02 -9.7002590492646931e+01
-   57  6.1706174952482442e+01  7.9893925286374284e+01  3.4373445887641214e+00
+   57 -2.0305072142998462e+01 -3.2475769884590497e+00  1.8633470848074413e+01
-   58  3.7240798760941850e+01 -1.2919400623491885e+02  3.9695110774076205e+01
+   58 -1.0595660590400778e+01 -2.6209419454594599e+01  7.1786581231638976e+01
-   59 -5.2076445103995263e+02  2.1046582886974133e+02  1.7083299176148688e+02
+   59  6.8321375371926436e+01 -3.9194115062647924e+01 -3.4219969306506023e+01
-   60 -7.8657547105874528e+01 -2.3005356890255712e+01 -1.2454833328198735e+02
+   60 -1.8486323721703445e+02  2.8304606459415493e+02 -2.2433752364284288e+02
-   61 -3.9633103573230692e+01 -5.5165443660352508e+01 -4.0780192434587299e+01
+   61  2.6061317166528067e+01 -4.4833750798675510e+01  2.5321308916142687e+01
-   62 -1.8742346202622745e+01 -1.3844690899540067e+01  2.2586546200029356e+00
+   62  4.4057103203785829e+01 -8.2857345809018401e+00 -1.0331522553740689e+02
-   63  6.5150947885421942e+01  7.1009493033300245e+01 -8.4093092375004943e+01
+   63  7.6074335425581523e+01  3.1304744285126599e+01 -9.3157787943483214e+01
-   64  4.0079516427458039e+01  9.6476598333943798e+01  9.1213458480139110e+01
+   64 -1.9667644369711677e+01 -8.1271795690709027e+01  2.0553148058945801e+01
-run_vdwl: -2454.3233099608155
+run_vdwl: -2496.108099717699
-run_coul: -344.1379608070727
+run_coul: -368.6322270706182
 run_stress: ! |2-
-   4.8194587329953774e+03  4.4865895224707238e+03  3.2679446938086630e+03 -1.8471163065259302e+03  7.6545324620048859e+02 -4.9527853267789408e+02
+   1.6870332398146152e+03  2.8302026824010104e+03  1.4880726337023248e+03  3.6531051357379894e+01  1.6614015073017021e+02  3.2800879826333949e+02
 run_forces: ! |2
-    1 -1.9811556407056088e+02 -1.5618143620847064e+02 -1.0716119874908756e+02
+    1 -5.9749682350094275e+01 -1.8981459118044359e+02 -1.7188944899332137e+02
-    2 -4.1073968384374929e+01 -6.7710647015368721e+01 -4.2502864658156838e+01
+    2 -1.6018511740452598e+02 -4.7304864759911538e+01  1.4067868655709582e+01
-    3  3.1592798331689615e+01  8.8575236369726582e+01  1.4850890801985429e+02
+    3  1.0153838318702253e+02 -2.1318403585723266e+02  8.1756272198662174e+01
-    4  1.7447282006188135e+02  3.2862369867969377e+01 -3.1175721266395321e+01
+    4  1.3163673464518220e+02  2.1223597655766673e+02 -2.1298581655432949e+02
-    5  1.1873112974792295e+02  5.9090963929047163e+01  2.3738916225937521e+02
+    5 -3.4331570326109038e+01  2.3574175336709101e+02 -2.7855925554322631e+01
-    6  1.3053008444613590e+03 -4.4210323642713900e+02 -1.4246081409032688e+03
+    6  2.5903680917807725e+02 -1.4855059966447968e+02 -6.1002167572354494e+02
-    7 -8.7152343512651242e+01 -1.0895314566818800e+02 -3.5604721285130728e+02
+    7 -8.7690113511053589e+00  1.3375254440866411e+02 -8.8780266597160491e+01
-    8 -9.1046846091347419e+01  4.4451665481009826e+01  1.1879618751723078e+02
+    8 -2.5152420906730717e+02 -1.8292610042683467e+02  2.3501790660057625e+02
-    9  4.7463133585714033e+01  1.7228438483982359e+02 -1.4645071927694708e+01
+    9  2.3692596484843598e+01  2.1519064759924404e+01 -3.7701305437543638e+01
-   10  6.3506921990797643e+01  4.8587688349158064e+01  1.1073324095442819e+01
+   10 -1.0654854010248900e+02  1.9172393042438929e+02 -3.3037041411509172e+01
-   11 -5.1917951887543289e+01  7.3818630188510255e+01  5.1369234828489255e+01
+   11 -2.8081206513081213e+02 -7.5259601378474770e+02 -4.8052165834035281e+02
-   12 -1.0172154753205881e+02 -1.9847809999838582e+01 -1.7441731987232863e+01
+   12  4.0432727355706490e+01  1.0942861691796072e+02 -6.9826736265237358e+01
-   13 -7.3048126072732174e+01 -4.5586545373889997e+01  2.8534758158919409e+01
+   13 -7.2202429248963554e+01 -1.2310276604972732e+02  1.5875997658831562e+02
-   14  8.6288077929555229e+01 -4.1660634795038746e+01  1.7096747148189305e+01
+   14  6.8751589932879838e+01 -6.7687080090359103e+01 -1.6646536711309068e+02
-   15 -3.5688114877422194e+01  1.2671728980619812e+02  4.5864235397118840e+01
+   15  3.4048661580931696e+02  9.3353232415062018e+02  6.5067648334777698e+02
-   16  1.0608395201173600e+02  3.5983845233527155e+01  1.8672925070385567e+01
+   16  3.9039409033006200e+00  1.1101777827125498e+02  2.2089153762868457e+02
-   17  2.3576828121395229e+02 -9.8577850318505497e+01  4.1004495565128636e+01
+   17 -2.6953203645517005e+00  1.2284796802413376e+00 -2.7873231283741915e+00
-   18 -2.0815095995902841e+01 -1.1578710179047313e+02  6.5566934287391334e+01
+   18  3.1965759143960679e+02 -2.9464984904975950e+02  3.5284773639149137e+02
-   19  4.3264252619510422e+01  1.0912982970441605e+02  3.0901253523346622e+02
+   19  2.0834842145582280e+02 -5.0803572283395759e+01  2.1689381430643303e+02
-   20 -1.0088948935029266e+02  7.4849484282712737e+01 -1.6550538409007447e+02
+   20  6.9133770110741779e+01  2.1579754432204234e+02 -8.6958666800412715e+01
-   21 -8.5974038585183592e+01 -4.5987854992621955e+00 -7.3065890363334759e+01
+   21 -1.1929424173241594e+02  9.9305786637969273e+00 -2.1738036191354393e+01
-   22  1.3343130763213867e+02 -1.2211553430043745e+02  9.0325064574872144e+01
+   22 -4.3450652098531442e+01 -2.2611781270353714e+02 -9.2150321330656084e+01
-   23  5.2984912690316413e+01  2.0042805349786828e+01 -9.0417924141693788e+00
+   23 -2.9163067315015351e+01 -6.1456044462648990e+01 -5.2667254988673108e+01
-   24 -1.8954830238390542e+02  8.1645824240163648e+01 -1.2893974448860810e+01
+   24 -1.1095732184091821e+02 -7.2590772645502938e+01 -9.5255607773771956e+01
-   25 -1.0068116183998585e+02  1.3220505876703569e+02 -4.8977129584747772e+01
+   25  3.5600735484668569e+01  2.7080150284997668e+01 -2.6779598820418990e+01
-   26  2.1847179335289812e+02 -1.9385136258527231e+02  1.7114800244815055e+02
+   26  9.2486494969238677e+00 -2.2976503532734082e+01 -1.5254112417290195e+01
-   27 -3.7476307441658555e+01  3.0046433191315668e+01  9.3873685757282061e+01
+   27  8.4298281178091869e+01 -6.8245115626555659e+01 -3.6689576765515376e+01
-   28  9.9355970623229155e+01 -5.5158350569167858e+01 -3.1544144508393771e+01
+   28 -3.0349466332936029e+01  4.8447530359545212e+01 -7.6685984774058067e+00
-   29 -3.9530224377034997e+01  5.6690552166969582e+01  2.5358784555345935e+01
+   29  5.9825401304827841e-01 -1.2322878804003386e+01  5.2116715786808953e+01
-   30 -9.7652510697052577e+01 -2.2271892169387428e+02 -1.4460597467192878e+02
+   30  2.0383156358458766e+02 -3.3740082165868125e+02  7.4763669289574466e+01
-   31 -4.6194950503295814e+01  7.2792554749932236e+01  3.1151667586195831e+01
+   31 -2.7482197200319131e+01  4.1726779832718762e+01 -1.1219388760650165e+02
-   32  1.2014466624027840e+01 -3.4469133688337621e+01 -1.0621837802800951e+02
+   32 -2.3945066504646371e+02  1.5383729174591318e+02 -1.6159483728890646e+02
-   33  5.2553699854340117e+01  4.2706400148047273e+01 -3.0154323622365027e+01
+   33  7.8826849922277248e+01  1.6470571189309584e+02 -2.4913874161249066e+01
-   34  1.6822906612351355e+02 -1.7651825962111040e-02  1.1832699040444544e+02
+   34 -2.9189848856155240e+00  9.4874043924281395e+00 -3.4438316245798952e+00
-   35  5.1193507571856304e+02 -1.3215008853105999e+03  1.1320319719742367e+03
+   35 -2.4114388691002540e+02  1.9416024483026385e+02  2.2898635551897667e+02
-   36 -1.4340338085502257e+01  9.9690347849156424e+01 -1.3158127406978670e+02
+   36 -1.5232414785426156e+01 -6.2446310455370416e+01  3.2110457992479574e+01
-   37 -8.9323390159980318e+02  1.3545163222654803e+03 -7.5929442355796618e+02
+   37  7.5769451449704945e+01  4.2354501302048362e+01  8.0844687722658151e+01
-   38 -3.8384755818822572e+02  1.2143789174035349e+02  1.7579570815453832e+02
+   38  1.7389072367026632e+01 -7.3362446811326834e+01  8.4849648214441132e+01
-   39  1.6381197094628581e+02 -1.2998258674043434e+01 -7.8543109639930535e+01
+   39 -4.4547422304294297e+00  2.2240459179714989e+01  5.0013341694850524e+01
-   40  6.1411228642099886e+01 -2.0154566391137791e+01  4.3186834298875425e+01
+   40  1.9421663358340485e+01  4.4017834174347904e+01 -1.1192704801984473e+01
-   41  1.3119781105417216e+01  1.7920555043088842e+00  3.3686007139292201e+01
+   41 -2.9635660246268975e+02 -2.7240156062402792e+02 -3.5991959560982144e+02
-   42 -6.4838490750750282e+01  5.2660553302313524e+01 -6.8647362072365695e+01
+   42 -1.4685843561865190e+02  3.5818748738640721e+01  1.3293695071327514e+02
-   43  2.0926308211689741e+02  8.2945847275902850e+01  1.1786850503407675e+02
+   43  2.4843529731665480e+01 -2.6078853308079548e+01  2.9501612032263353e+02
-   44 -3.8461829626420851e+01 -7.5317323697261926e+01 -1.3445959877777369e+02
+   44  6.5954293017243884e+01 -1.0159961297988438e+02 -9.4831904041526812e+01
-   45 -3.4805239678702364e+01  7.6262295586964342e+01  4.3024220690599236e+01
+   45  3.1921964947907514e+02  3.3404965835950219e+02  1.3474454798997277e+02
-   46  2.3465031078235281e+01 -1.5312554894709550e+01 -3.8725170500352220e+00
+   46  1.5380124231237289e+01 -9.0328016515719045e-01  6.2487801103069984e-01
-   47 -3.7271036720207910e+01 -5.4879638482209522e+01 -1.9275876359755962e+01
+   47  5.6111117387561691e+01  9.7411306230080363e+00 -9.5353358526837454e+01
-   48  2.8270391245290335e+02 -1.7971102191169626e+02 -6.0165064633346822e+02
+   48 -1.5875454095398374e+02 -9.7883282976150738e+01  1.0126293209645965e+02
-   49 -2.0529526126133560e+03 -6.7744467074995839e+01  7.6241869031244244e+02
+   49 -2.8349678900412925e+02  1.0762655718009194e+02  1.6508241443824818e+02
-   50  1.3291615685330240e+02 -9.8801239572741693e+01  9.9131933784098351e+01
+   50 -3.6682948783358071e+01 -3.4846028017816280e+01  1.0677296588058083e+02
-   51  2.6169570171244902e+02 -1.9762541199560980e+02  2.4063463246277200e+02
+   51  2.0013815835914141e+02 -1.8083482395076820e+02  2.7068817770370714e+02
-   52 -1.2256816067286644e+02  1.3353356136884102e+02 -1.1597765595389454e+02
+   52 -5.8636342807014586e+01  3.9488584194740298e+01 -6.0869311267141882e+01
-   53  3.8012282364003795e+02  8.1194045374755660e+02  2.7050484440708345e+02
+   53 -1.5334488819773222e+02  2.9083852848589066e+02 -1.7526566565117062e+02
-   54  6.9456553969441146e+01 -1.1593864337324254e+02  2.2074869335520964e+02
+   54  5.4875017598583398e+01  2.3924053695946164e+01  1.5730296124848667e+02
-   55  8.7303368709848456e+01 -1.3907755259033485e+02  5.9542185087028500e+01
+   55 -2.6840473690563865e+01  3.8410373385350056e+01 -4.6679884022581234e+01
-   56  3.4769731101937191e+02 -2.4546533348164306e+02 -3.5075782168770769e+02
+   56  1.9449046155000801e+02 -1.9309102814598248e+02 -9.7001429120905357e+01
-   57  6.1706155820464353e+01  7.9892471516404527e+01  3.4375912204703756e+00
+   57 -2.0304260435363286e+01 -3.2459664529605003e+00  1.8634114746759394e+01
-   58  3.7237511516194317e+01 -1.2919240641738787e+02  3.9695822512620701e+01
+   58 -1.0596666936579036e+01 -2.6209951534160329e+01  7.1787651072422406e+01
-   59 -5.2071132643271108e+02  2.1045883047165887e+02  1.7082619476821273e+02
+   59  6.8319893608607245e+01 -3.9192617032126570e+01 -3.4219181581215778e+01
-   60 -7.8658294909199697e+01 -2.3007149625533788e+01 -1.2454738729229290e+02
+   60 -1.8485499260686038e+02  2.8305583303727462e+02 -2.2432928430341721e+02
-   61 -3.9624794908667297e+01 -5.5169201638846154e+01 -4.0777145486524688e+01
+   61  2.6061068072479067e+01 -4.4835807336095002e+01  2.5319993832814450e+01
-   62 -1.8741606623350233e+01 -1.3845552517299485e+01  2.2601936169381780e+00
+   62  4.4057585739624301e+01 -8.2850202022018689e+00 -1.0331535362907114e+02
-   63  6.5142845574860317e+01  7.0992677773634298e+01 -8.4109461087570082e+01
+   63  7.6073746968160677e+01  3.1305825710528662e+01 -9.3157490618910003e+01
-   64  4.0079794681812878e+01  9.6475030340593307e+01  9.1215541718322896e+01
+   64 -1.9685819879576993e+01 -8.1279780357037055e+01  2.0545752546275725e+01
 ...

unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 2 Apr 2025
 tags: slow, unstable
-date_generated: Fri Mar 18 22:29:51 2022
+date_generated: Fri Apr 25 19:44:18 2025
 epsilon: 2e-11
 skip_tests:
 prerequisites: ! |
@@ -20,7 +20,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 12.0
   mass            2 13.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
   set type 1 charge  0.01
   set type 2 charge -0.01
   velocity all create 100 4534624 loop geom
@@ -32,141 +32,141 @@ pair_coeff: ! |
 extract: ! ""
 natoms: 64
 init_vdwl: -8975.381063460629
-init_coul: 0.5928529868716559
+init_coul: 0.6247056049568918
 init_stress: ! |-
-  -1.1526162173764687e+03 -4.6218014500723211e+02  3.1954383274884714e+02 -2.2197591028227603e+03  3.4480244373669649e+02 -1.2644452447488172e+03
+  -1.1522003809498901e+03 -4.6289046577270688e+02  3.1962936291769955e+02 -2.2196074238560545e+03  3.4470387773772359e+02 -1.2645313903143790e+03
 init_forces: ! |2
-    1 -2.0916057489019281e+02 -1.8819573882656800e+02 -2.2843342560290168e+02
+    1 -2.0914124099662672e+02 -1.8818872974175520e+02 -2.2844013105560973e+02
-    2 -5.9711660034805249e+01 -1.3795294129596448e+02 -6.1450415050409148e+01
+    2 -5.9697207359941928e+01 -1.3792144050361912e+02 -6.1449592520066616e+01
-    3  1.0924699545317881e+02  5.4683388561496862e+01  8.7122903226952957e+00
+    3  1.0925839313245984e+02  5.4684408159191555e+01  8.7078731782081178e+00
-    4  2.2394129214932281e+02 -1.2607110719575809e+02  5.6116628706921283e+01
+    4  2.2392796300657977e+02 -1.2605236051254923e+02  5.6101253514515314e+01
-    5  2.1339173392425174e+01  2.3982132147793220e+02 -1.1311227256425610e+02
+    5  2.1350560875995534e+01  2.3984047198230880e+02 -1.1311828741115013e+02
-    6 -2.3465218593173694e+02  8.7997863600775275e+01  7.1405034243397949e+01
+    6 -2.3464617129446890e+02  8.8012098463100330e+01  7.1410845592953763e+01
-    7  1.7783507933620086e+02  3.8498185748852151e+01 -2.7669272643606143e+02
+    7  1.7782687523318486e+02  3.8512608347916071e+01 -2.7668254400639216e+02
-    8 -2.1014288646597382e+01 -4.0711968506334631e+02  1.5140757706927999e+02
+    8 -2.0965411618615562e+01 -4.0707781608993452e+02  1.5137942817842071e+02
-    9 -5.9307137188585777e+01  2.6264734812019475e+02  1.7442573676385468e+01
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+   36  6.0395916700610746e+02  6.3209387521440806e+02 -1.5639704727133127e+01
-   37 -1.7702865323607537e+02 -3.4710307878941217e+02  2.0756937792988569e+02
+   37 -1.7703934343133864e+02 -3.4709303724377003e+02  2.0758245187916003e+02
-   38 -1.5990155316495614e+02  3.4380405811165076e+01 -1.1348496857139016e+02
+   38 -1.5988329386666803e+02  3.4345220890498226e+01 -1.1346014213176119e+02
-   39  1.2481655186335830e+02  3.1838210934905284e+01  2.4138399128801106e+02
+   39  1.2480662936162817e+02  3.1842458112226044e+01  2.4137915656991319e+02
-   40 -3.3940174784427819e+02 -5.2071078889465889e+02 -3.2710078405858532e+01
+   40 -3.3939496318052869e+02 -5.2071688965824330e+02 -3.2699651125044888e+01
-   41  1.5894692394219259e+01 -2.5287374067694170e+01 -6.0953115361932859e+01
+   41  1.5915545728164791e+01 -2.5289845221110099e+01 -6.0942027186387698e+01
-   42 -3.5153052244718299e+02  1.0102830549812481e+02  1.0056790310062642e+02
+   42 -3.5153711005654952e+02  1.0104890755640496e+02  1.0055749716114701e+02
-   43  1.8327499597791055e+02 -1.7817142708111664e+01  3.5817319257754207e+01
+   43  1.8328465140254673e+02 -1.7818816936341854e+01  3.5794828506361782e+01
-   44 -1.7148210647983674e+02  6.5813679084638309e+01 -3.9042611994879181e+01
+   44 -1.7146365238120029e+02  6.5793898987946221e+01 -3.9053207339644111e+01
-   45  6.8003425377666758e+01 -5.2977048819501903e+01 -1.1277968937633439e+02
+   45  6.8005269340392772e+01 -5.3006014678604274e+01 -1.1277591969643254e+02
-   46 -1.9814362259114759e+02  3.1898369061349172e+02 -1.7124898143652064e+02
+   46 -1.9815285284253972e+02  3.1896686717690585e+02 -1.7123077425475708e+02
-   47  2.3513270166768126e+02  1.7331295501003882e+02 -4.6450664399000594e+01
+   47  2.3511462879582533e+02  1.7334398823589902e+02 -4.6445142146168841e+01
-   48 -7.0870567240295701e+00 -2.1510840134220823e+02  2.8256287551251637e+02
+   48 -7.0938476033151812e+00 -2.1508864734170234e+02  2.8256649308482702e+02
-   49  2.4924760680789757e+02 -2.5986199354026777e+01 -1.9539743684221281e+02
+   49  2.4924876885609456e+02 -2.5990553887376961e+01 -1.9540088802724233e+02
-   50  9.0194077117530142e+01  2.6674400385736777e+02  4.8189887304663053e+01
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-   51  2.7001321252850289e+02 -2.5024728349358162e+02  3.3082537396992757e+02
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-   52  2.6774804404985809e+02 -1.3486815275053038e+02 -1.0995893066873337e+02
+   52  2.6772121611184275e+02 -1.3483350452185292e+02 -1.0996979086561090e+02
-   53 -3.0038420314626609e+02  1.7427256870890602e+02 -2.8369883331393498e+02
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-   54 -1.8044337650670010e+02  3.2006027628882651e+02 -2.1986948976707873e+02
+   54 -1.8044599633851573e+02  3.2006848522028349e+02 -2.1984703097519008e+02
-   55 -6.7001753892442125e+01  2.8430150309051584e+02 -1.8265115796763567e+02
+   55 -6.6978073317453905e+01  2.8427917107623398e+02 -1.8265545525090553e+02
-   56 -9.3985837397072532e+02  7.6632225180339799e+02 -4.5884355139046050e+02
+   56 -9.3982814313924780e+02  7.6631827134383423e+02 -4.5883964764640035e+02
-   57 -2.7678338148624022e+01 -1.7258885892537234e+02 -1.6210010817478278e+02
+   57 -2.7681256477142483e+01 -1.7257989437034232e+02 -1.6208550961683679e+02
-   58  7.1048197789438450e+02 -8.0911013609888573e+02  4.6702832864248001e+02
+   58  7.1045509278722113e+02 -8.0913604319450701e+02  4.6701376532841715e+02
-   59  1.5682431931196504e+02  5.9896412584257810e+01  1.2646734132724080e+02
+   59  1.5685636291434261e+02  5.9889724045596175e+01  1.2644134135206694e+02
-   60  9.4082766259420993e+01 -1.1751801568433152e+02 -2.9921033400739145e+01
+   60  9.4088118041714566e+01 -1.1754302423002507e+02 -2.9917942572075976e+01
-   61 -4.8935117837153584e+01  1.6627961752299828e+02  6.7603012413403036e+01
+   61 -4.8941897278202184e+01  1.6631010092171667e+02  6.7626150607574260e+01
-   62  1.6622090697397977e+02  7.3539705289790774e+01  2.2199414281313429e+02
+   62  1.6621288132138534e+02  7.3508136257163642e+01  2.2199877860376401e+02
-   63  4.6500905620168673e+00 -3.5581268146467818e+02 -3.8945035187443779e+01
+   63  4.6358635235246961e+00 -3.5577834648227258e+02 -3.8932725329434177e+01
-   64 -2.0020316331354053e+02 -1.1222336846987976e+02  3.0276528613232387e+02
+   64 -2.0020451298820217e+02 -1.1221396522301396e+02  3.0276234033268082e+02
 ...

unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 2 Apr 2025
 tags: slow, unstable, noWindows
-date_generated: Fri Mar 18 22:17:41 2022
+date_generated: Fri Apr 25 19:44:19 2025
 epsilon: 1e-12
 skip_tests:
 prerequisites: ! |
@@ -23,8 +23,8 @@ pre_commands: ! |
   mass            1 1.0
   mass            2 12.0
   mass            3 16.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
-  set type 2 type/fraction 3 0.5 887766
+  set type 2 type/ratio 3 0.5 887766
   set type 1 charge  0.00
   set type 2 charge  0.01
   set type 3 charge -0.01
@@ -37,142 +37,142 @@ pair_coeff: ! |
   * * ffield.reax.mattsson H C O
 extract: ! ""
 natoms: 64
-init_vdwl: -3248.7357862540734
+init_vdwl: -3462.1619265333566
-init_coul: -327.0655125227951
+init_coul: -347.646642744037
 init_stress: ! |-
-  -9.1835020319342993e+02 -1.1070721188680361e+03 -7.1558466813461689e+02 -2.3040889388184749e+02  1.9640581541966318e+02 -6.6002885423290252e+02
+  -9.5553219488299806e+02 -5.1243699099308242e+02 -1.0983994706206629e+03 -1.7124414453911609e+02 -1.7279164696898377e+02 -4.3393211860798459e+02
 init_forces: ! |2
-    1 -8.8484243142053515e+01 -2.5824351291805911e+01  1.0916231386685236e+02
+    1 -2.4428929708976259e+01 -2.8005322422146008e+02 -1.9588088700422201e+01
-    2 -1.0451347832614758e+02 -1.8136974287862017e+02 -2.1792749625845585e+02
+    2 -1.0151325930562190e+02 -1.1421387737317619e+02  2.6349780823641549e+01
-    3 -1.7141330932870576e+02  1.8106971255162952e+02  1.2675253960497237e+01
+    3  1.3156234709780310e+02 -1.9435571501873312e+02  1.4380226401776600e+01
-    4  3.2218812838206141e+01 -5.1411756251267207e+01  9.0007306757968763e+01
+    4  2.0163783809284413e+02  2.6653752261911893e+02 -1.2060076984144524e+02
-    5  1.8144819687099201e+02  1.6798395592379507e+01 -8.1726053808337198e+01
+    5 -7.1728261166459788e+01  1.0462368309034633e+02 -1.6180689013772187e+02
-    6  1.3634126802325500e+02 -3.0056831863560024e+02  2.9662272655036944e+01
+    6  2.8373124602118750e+01 -3.0466127197560411e-01 -3.2843816677741336e+02
-    7 -5.2968391883956642e+01 -1.2850613949952682e+02 -1.6373506942005392e+02
+    7  1.9477013767212231e+01  7.7516863003595645e+01 -2.3654954938990869e+01
-    8 -1.5240314403220765e+02  4.1133257093807401e+01  1.5386487473711964e+02
+    8 -8.9147655106915280e+01 -2.5164025827292301e+02  1.5630381036623402e+02
-    9  3.2812532468307644e+01  1.0176367686189263e+02  1.4294427965087884e+01
+    9  3.8838442188599409e+01  7.3659830492568290e+01  1.1430472317506112e+01
-   10  7.9509811085534338e+01  1.3053732532659745e+02  1.1246398073074891e+02
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-   11 -4.3144361329384928e+01  6.5763458097239578e+01  1.3482625633510355e+02
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-   12 -9.6706456479566242e+01 -2.5878068074726670e+01  7.8323180467847902e+00
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-   13 -6.3851121453490826e+01 -4.6607020158193130e+01 -3.6458352736129804e+01
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-   14  7.8283848679560407e+01 -6.3646790831912000e+01 -8.9030561188056907e+01
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-   15 -6.4212540181982206e+01  2.1093128152294048e+02  7.9060299592798870e+01
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-   16  1.8608410345576542e+02  5.8084942932974435e+01  5.8538920003759820e+01
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-   17  1.4285494615811757e+02 -3.9754521764346073e+01 -9.7686742464543400e+01
+   17 -9.2691448660742071e-01  4.0802527024267903e+00 -8.3991279271453265e-02
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-   19  2.6677589878662894e+02  3.7179534199156791e+02 -3.3866575926816569e+02
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-   27 -5.9769124622218207e+01  6.5221508924768258e+01  1.7553584075622010e+02
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-   29 -7.1069178571897908e+01  3.5485903180455900e+01  2.7311648896337541e+01
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-   30 -1.7036975157904510e+02 -1.9851849204561219e+02 -1.1511387046436201e+02
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-   31 -1.3744101014029070e+02  1.6223817575815920e+02 -1.1915340963940626e+02
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-   32  2.7247730686207433e+01 -6.0237587331412904e+01 -1.7664910575209942e+02
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-   33 -6.1822971861323794e+01 -6.2648749988188868e+01  6.4194672454602852e+01
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-   36  1.0192185945862155e+02  1.8671686332443750e+02 -1.9864174410201804e+02
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-   43  2.2327470123469584e+02  9.5798787537490597e+01  1.2250410628715098e+02
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-   44  8.7959342085865856e+01 -9.8740455124803333e+01 -8.4938709742755620e+01
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-   45  1.4089093363544627e+01  1.2499300233485771e+02  5.5864237375370912e+01
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-   46  1.3547776948110462e+01 -2.9276229642219235e+01  2.2187402435966465e+01
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-   47  3.3448457824361121e+01 -1.9209977417392133e+02 -6.9989895706263383e+01
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-   48  6.7827627502623770e+01 -2.0361789453088591e+02 -2.8571736118815522e+01
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-   49 -3.7476005148434723e+02 -2.4452451195186867e+01  1.0764661193358305e+02
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-   50  4.0090993029104212e+01 -7.3201402054245477e+01  8.9025922810973825e+01
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-   51  1.3736420686697036e+02 -1.0204157331499393e+02  1.5813725581140881e+02
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-   52 -1.1253479916199494e+02  1.2293268076536030e+02 -1.2940078007359944e+02
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-   55  1.1231900459987541e+02 -1.7906654831317354e+02  7.6533681064342233e+01
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-   56 -4.7772143767870254e+01 -1.3536779754026884e+02  3.4054518546944315e+01
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-   57  9.6541690594805473e+01  7.5093838528685893e+01 -6.0858704719313309e+01
+   57 -8.3967616117189579e+00  1.3139640815820220e+01  1.8776856689543692e+01
-   58 -2.0459002696752282e+01 -1.1535051272094138e+01 -1.4282722385693017e+01
+   58  8.0520346511830340e+01 -1.0356100790779284e+02  2.6833253341722650e+02
-   59 -6.9459404830700208e+01  1.0185761321965293e+02  8.3383492919158030e+01
+   59  9.5332616520452888e+01 -5.5896064623920537e+01 -5.6619747031380633e+01
-   60 -1.6658947285274955e+01  6.4062738321772684e+01 -1.5162708730048084e+02
+   60 -9.0791379544766059e+01  1.8120554124534900e+02 -1.2771516247293829e+02
-   61 -3.5221540644535935e+01 -1.0209415023871219e+02 -7.4154806308030118e+01
+   61  1.1257286974925211e+00 -2.5749832108467395e+01 -4.7742793375069290e+00
-   62  1.5375061601631625e+01 -6.3257038363617211e+00  2.7511178147388687e+01
+   62  4.8335677189028729e+01 -2.2352155494149258e+01 -1.3288428813219548e+02
-   63  1.3464841040549354e+02 -1.2416888785900652e+02 -5.8961420295343736e+01
+   63  6.9406187818858854e+01  2.5581024848345599e+01 -6.8743421173092315e+01
-   64  1.0701063550375243e+02  1.1895268715876527e+02  7.4448770962531555e+01
+   64  7.6305806582397707e+01  1.2929079621357693e+02 -5.3915818980698262e+01
-run_vdwl: -3248.732462206598
+run_vdwl: -3462.15832508689
-run_coul: -327.06539947713827
+run_coul: -347.6469056403377
 run_stress: ! |-
-  -9.1826184153105157e+02 -1.1070021528098894e+03 -7.1550580149014127e+02 -2.3049698812230326e+02  1.9635464153061940e+02 -6.6005793264640170e+02
+  -9.5557280504299797e+02 -5.1248477586174465e+02 -1.0984422767816800e+03 -1.7123999046624530e+02 -1.7279633494715245e+02 -4.3392144074134490e+02
 run_forces: ! |2
-    1 -8.8485813027205879e+01 -2.5824096764125525e+01  1.0916519811125180e+02
+    1 -2.4430315534254614e+01 -2.8004832007788019e+02 -1.9584906552543721e+01
-    2 -1.0451269244764356e+02 -1.8137828885716345e+02 -2.1792302517211803e+02
+    2 -1.0151792026844252e+02 -1.1421397443022799e+02  2.6343455460841717e+01
-    3 -1.7141411648636472e+02  1.8106803267132443e+02  1.2674658958989310e+01
+    3  1.3156161222739698e+02 -1.9435216603338736e+02  1.4381223005420141e+01
-    4  3.2220655253012147e+01 -5.1413086231066018e+01  9.0010227071395775e+01
+    4  2.0163725642626855e+02  2.6653530746001792e+02 -1.2060066880351498e+02
-    5  1.8145005123751906e+02  1.6799086578425971e+01 -8.1723924656170112e+01
+    5 -7.1729665475711499e+01  1.0462434100207217e+02 -1.6180852085636820e+02
-    6  1.3640868425590043e+02 -3.0059549892327095e+02  2.9595528779455464e+01
+    6  2.8381046384561927e+01 -3.1043522425804326e-01 -3.2844606683196230e+02
-    7 -5.2968868171259274e+01 -1.2850640761855169e+02 -1.6373951876943821e+02
+    7  1.9479825849867908e+01  7.7515561856384224e+01 -2.3651316977008587e+01
-    8 -1.5240417232930909e+02  4.1133578832982849e+01  1.5386572595284787e+02
+    8 -8.9160759632319483e+01 -2.5163455610853902e+02  1.5631618361509192e+02
-    9  3.2811395144161125e+01  1.0176141517530712e+02  1.4295529169372347e+01
+    9  3.8837107770368185e+01  7.3659635846815064e+01  1.1428587754673860e+01
-   10  7.9508569375402061e+01  1.3053469081285704e+02  1.1246210158699010e+02
+   10 -7.5379803260168089e+01  1.4391740689909756e+02 -1.2089517455268330e+02
-   11 -4.3142968406858984e+01  6.5760241919953870e+01  1.3481728343070949e+02
+   11 -1.3561687298495647e+02 -2.0418726529990266e+01  2.1196100799829293e+02
-   12 -9.6708250458846805e+01 -2.5879521605003482e+01  7.8278088000700956e+00
+   12  5.2155118264079041e+00  4.5147295071784932e+01 -4.6045731618905648e+01
-   13 -6.3852523341823662e+01 -4.6607003335506974e+01 -3.6455965991574999e+01
+   13 -1.4435391808575389e+02 -8.9565763077738936e+01  1.5656019130252011e+02
-   14  7.8283534745824994e+01 -6.3643851884097195e+01 -8.9027881489334987e+01
+   14  1.0632345883765107e+02 -3.8129104423446314e+01 -1.7501644341364280e+02
-   15 -6.4209962316685761e+01  2.1093255387179562e+02  7.9059692211125224e+01
+   15  1.8628890455248219e+02  2.9762650626245443e+02  1.4663899615626846e+02
-   16  1.8608085162130848e+02  5.8088780803195213e+01  5.8532604899052622e+01
+   16 -3.9347178810152855e+01  2.0388040019898148e+02  3.0850764218960933e+02
-   17  1.4285609630789867e+02 -3.9754014601715731e+01 -9.7689588113924316e+01
+   17 -9.2672329408236376e-01  4.0804488338941454e+00 -8.3916156460028674e-02
-   18 -4.1881237955183408e+01 -1.8477109777149803e+02  1.0708061287038574e+02
+   18  2.1334840259121864e+02 -8.1793680260789387e+01  3.0441972623043262e+02
-   19  2.6677609377410056e+02  3.7179392086487513e+02 -3.3866472006706277e+02
+   19  1.0446965451636562e+02  4.9050800677429088e+01  1.6080340169195037e+02
-   20 -7.3532190353882811e+01 -8.3895301502997327e+01 -2.5591151699003645e-01
+   20  2.0839445123442962e+02  2.0478210983373376e+02  1.7699724558753019e+01
-   21 -7.2528695460850884e+01 -5.5899068566580368e+01 -1.1975970158719973e+02
+   21 -7.0718320624765539e+01  8.2566109479585652e+00 -2.1873088514791000e+01
-   22  1.5614083463623408e+02 -1.3200472837628507e+02  8.2112156159808734e+01
+   22 -9.5218414105711190e+01 -9.9707468039054120e+01 -9.6345131695646685e+01
-   23  8.1835290134892873e+01 -1.7522433028940874e+01 -2.5648597332803881e+01
+   23 -4.4625731814109194e+01 -8.7573267265023318e+01 -5.4634346162501750e+01
-   24 -2.1834038832017586e+02  1.9455197293610044e+02 -1.0818261235148471e+02
+   24 -2.7964756788174157e+02 -8.2724984007457152e+01 -1.6822672173185802e+02
-   25 -1.1414871301032660e+02  1.9089327234338924e+02 -8.3363315092572293e+01
+   25  7.5683922540058761e+00  2.3366267836905774e+01 -1.6770506787070325e+01
-   26  2.8282661127556150e+02 -2.1478990451658234e+02  2.2874215408671139e+02
+   26  1.1604790760944783e+02 -8.9594950849273545e+00  1.7280749604512629e+01
-   27 -5.9765619577841832e+01  6.5223096224356397e+01  1.7553677772771701e+02
+   27  8.4712821576677001e+01 -1.3809303445857137e+02 -8.5964057822221662e+01
-   28 -2.9624987519851897e+00  3.8179667154298997e+01  3.2185280629057125e+01
+   28 -6.1927190495957866e+01  3.3734134390012770e+01 -4.5711024047462907e+01
-   29 -7.1069494187081887e+01  3.5486459200488106e+01  2.7311657807311299e+01
+   29 -3.5961790759317431e+01  4.9920924266276593e+01  3.3635317084946649e+01
-   30 -1.7037047317028481e+02 -1.9851861739498051e+02 -1.1511395377375443e+02
+   30  5.3869670890313749e+01 -2.5517413322313789e+02  4.4268500365661424e+01
-   31 -1.3744346258178393e+02  1.6223725554250453e+02 -1.1915482471876388e+02
+   31 -3.2202505503981591e+01  5.5828623464167020e+00 -1.1880720492640272e+02
-   32  2.7248541075000094e+01 -6.0231207974705242e+01 -1.7663875080811815e+02
+   32 -3.7500759049558795e+01 -6.0047656469966256e+01 -3.5728452302182205e+02
-   33 -6.1822398570958846e+01 -6.2648503570176707e+01  6.4194898940197433e+01
+   33 -5.5178145568566684e+01 -6.5082158533009661e+01  2.5868392220404150e+01
-   34 -1.7143769208529715e+01  9.9611942509071866e+01 -6.7436075885014773e+01
+   34 -1.1543860118441475e+02  6.8235801457627616e+01 -1.0118874088124340e+02
-   35  2.7028238194295989e+02 -2.1538301386687783e+02  1.3022488558865422e+02
+   35 -1.9207205286808197e+01  1.9102838550801960e+02  7.1031439509970141e+01
-   36  1.0192362247594411e+02  1.8671008619975396e+02 -1.9863711527085906e+02
+   36  3.0831203485775930e+01 -1.0432900155657006e+02  2.6595183087826573e+01
-   37 -1.7946751638141629e+02  1.2998098195714053e+02 -6.4345576150932018e+01
+   37 -7.5737976096649966e+00 -1.0154442829476221e+02  5.2357585878493794e+01
-   38 -2.9675376021752220e+02  1.0371435865032272e+02  1.5526896750689843e+02
+   38  2.3092498513401701e+01 -7.4102230677716619e+01  6.4780221438916143e+01
-   39  8.6950332148131821e+01 -5.9975388525041552e+01  2.1779869753193609e+01
+   39 -2.9331084576333197e+01 -6.0975367648906786e+00  6.5895688319825672e+00
-   40  2.1613442490343157e+01 -1.0242529062335275e+02  5.7271060256879721e+01
+   40  1.0600095163279190e+02 -8.7431470225864416e+01  7.1266421628039865e+01
-   41 -5.7834219239598042e+01  1.2266148111030933e+01 -6.6169611760841988e+01
+   41 -1.3017328830401735e+02 -8.1570348965554615e+01 -2.9776442172394337e+02
-   42 -9.4774021509188572e+01  3.6869981851995284e+01 -7.5005285702020970e+01
+   42 -2.1453046700154917e+02  1.3941326486318263e+02  2.5662062050342737e+01
-   43  2.2327078175416045e+02  9.5796580610065718e+01  1.2250057895428380e+02
+   43  1.0627914890319921e+02 -1.1455449124741092e+01  2.2663091287740994e+02
-   44  8.7963372590925957e+01 -9.8736166841310350e+01 -8.4943701327958024e+01
+   44  7.5019633897193856e+01 -1.0585752140897280e+02 -6.4472580116689215e+01
-   45  1.4080569929277932e+01  1.2498603359504180e+02  5.5870075675506833e+01
+   45  7.9083991392524098e+01  9.6838149770972720e+01  7.5518769048795704e+01
-   46  1.3549084713162397e+01 -2.9276453411014931e+01  2.2187141786217122e+01
+   46  2.5303987696843429e+00  4.7806955467128054e+00 -5.1809025959580906e+00
-   47  3.3448153520154300e+01 -1.9209514330879966e+02 -6.9988284949882612e+01
+   47  2.4071659181283596e+01  1.2462863374651549e+00 -8.5591229804312945e+01
-   48  6.7840148074197515e+01 -2.0361975956922043e+02 -2.8580806381848195e+01
+   48 -8.8251976448078082e+01 -1.3452581107603882e+02  2.0821861346508436e+02
-   49 -3.7480020999441189e+02 -2.4397739069897924e+01  1.0773474200196188e+02
+   49 -6.1101475523120222e+01  6.7380420842769681e+01  2.1443572066418000e+01
-   50  4.0091767398973481e+01 -7.3200211843412120e+01  8.9024460533546659e+01
+   50 -7.4108443338806698e+00 -5.1693852569340422e+01  2.8116638715409263e+01
-   51  1.3736689552057086e+02 -1.0204490779999115e+02  1.5814099219631345e+02
+   51  1.3944516462581453e+02 -1.2733817411071853e+02  2.0516259166636041e+02
-   52 -1.1253380764230057e+02  1.2293290174735424e+02 -1.2940467151627436e+02
+   52 -6.1106538326662843e+01  6.7644593844629284e+01 -3.6420697913557078e+01
-   53 -5.3596650492501226e+01  3.3350644289105054e+02 -1.1510223807931013e+00
+   53 -1.9171037461979290e+02  2.0844249498693475e+02 -1.6960212091107570e+02
-   54 -1.0666202581574392e+01  6.2798090272532065e+01  1.8346799239172432e+02
+   54  2.4882367570042433e+01  1.0595964233440492e+02  2.1250380754459579e+02
-   55  1.1232135575968978e+02 -1.7906994470748421e+02  7.6534265236354258e+01
+   55 -3.9153904305876551e+01  5.1159352836597179e+01 -2.6565172918805139e+01
-   56 -4.7780797026174341e+01 -1.3535955159718625e+02  3.4061208199866691e+01
+   56 -2.8790138923238434e+01  1.8313449942404894e+01 -2.5902299265978520e+01
-   57  9.6541265005137859e+01  7.5091144884198968e+01 -6.0860069746424841e+01
+   57 -8.3963523800333260e+00  1.3140761128226895e+01  1.8777449755091322e+01
-   58 -2.0459328007572417e+01 -1.1533053731831775e+01 -1.4282938438265299e+01
+   58  8.0517328146292854e+01 -1.0356019329999572e+02  2.6833094528089066e+02
-   59 -6.9467796604507171e+01  1.0186323697055771e+02  8.3388794196803403e+01
+   59  9.5330175717605997e+01 -5.5893277271235014e+01 -5.6618367496223406e+01
-   60 -1.6660217426513878e+01  6.4061566362646886e+01 -1.5162714312949183e+02
+   60 -9.0771794133511477e+01  1.8121760766984133e+02 -1.2769689414362621e+02
-   61 -3.5220536021453441e+01 -1.0209241739133059e+02 -7.4154706185261531e+01
+   61  1.1252548849304365e+00 -2.5751305843276146e+01 -4.7749990374823019e+00
-   62  1.5375483178245876e+01 -6.3263099051316445e+00  2.7512110875657353e+01
+   62  4.8336198365565622e+01 -2.2352464015141923e+01 -1.3288232683549251e+02
-   63  1.3464595988109846e+02 -1.2416936634154274e+02 -5.8957063242417227e+01
+   63  6.9406071564752736e+01  2.5581535338260785e+01 -6.8743205584880343e+01
-   64  1.0701154605982788e+02  1.1895382951205521e+02  7.4449321163286456e+01
+   64  7.6303354908211602e+01  1.2926893231393868e+02 -5.3945572382871710e+01
 ...

unittest/force-styles/tests/atomic-pair-reaxff_tabulate_flag.yaml

@@ -1,7 +1,7 @@
 ---
-lammps_version: 17 Feb 2022
+lammps_version: 2 Apr 2025
 tags: slow, unstable, noWindows
-date_generated: Fri Mar 18 22:17:41 2022
+date_generated: Fri Apr 25 19:44:19 2025
 epsilon: 1e-10
 skip_tests:
 prerequisites: ! |
@@ -23,8 +23,8 @@ pre_commands: ! |
   mass            1 1.0
   mass            2 12.0
   mass            3 16.0
-  set type 1 type/fraction 2 0.5 998877
+  set type 1 type/ratio 2 0.5 998877
-  set type 2 type/fraction 3 0.5 887766
+  set type 2 type/ratio 3 0.5 887766
   set type 1 charge  0.00
   set type 2 charge  0.01
   set type 3 charge -0.01
@@ -37,142 +37,142 @@ pair_coeff: ! |
   * * ffield.reax.mattsson H C O
 extract: ! ""
 natoms: 64
-init_vdwl: -3296.3503506626616
+init_vdwl: -3524.4677081314376
-init_coul: -327.0655125227951
+init_coul: -347.646642744037
 init_stress: ! |-
-  -1.0522112314767739e+03 -1.2629480788300507e+03 -8.6765541430813960e+02 -2.5149818635818815e+02  2.0624598409312082e+02 -6.4309968343211722e+02
+  -1.1051529177618340e+03 -6.9898054108811152e+02 -1.2354119890995198e+03 -1.8088602511199127e+02 -1.6771232489480590e+02 -4.4506735206404625e+02
 init_forces: ! |2
-    1 -8.8484559491556382e+01 -2.5824737864573983e+01  1.0916228789487873e+02
+    1 -1.9975568051763766e+01 -2.9038675172530105e+02 -2.4262971074787028e+01
-    2 -1.1227736122977277e+02 -1.8092349731667605e+02 -2.2420586526897370e+02
+    2 -1.0096684921630765e+02 -1.1446632411858414e+02  2.7107768487136340e+01
-    3 -1.7210817575848947e+02  1.8292439782307875e+02  1.3552618819708533e+01
+    3  1.3570779596617965e+02 -1.9708962364053605e+02  9.1414372627359324e+00
-    4  3.2997500231077154e+01 -5.1076027616179601e+01  9.0475628837081842e+01
+    4  2.0163792773517079e+02  2.6653872421153721e+02 -1.2060099790513077e+02
-    5  1.8144778146276349e+02  1.6797701000585050e+01 -8.1725507301130364e+01
+    5 -7.1849159814082867e+01  1.0447379081879131e+02 -1.6169651782023629e+02
-    6  1.3634094180728192e+02 -3.0056789473999623e+02  2.9661495129810405e+01
+    6  2.9518740900702255e+01 -3.0496184460491804e-01 -3.2988641889433922e+02
-    7 -5.3287158661290789e+01 -1.2872927610193449e+02 -1.6347871108898252e+02
+    7  1.8870799339147972e+01  7.8648477976005751e+01 -2.2724554420025640e+01
-    8 -1.5334883257588743e+02  4.0171483324132680e+01  1.5317461163040250e+02
+    8 -8.9147833235523834e+01 -2.5164010033629114e+02  1.5630382929053300e+02
-    9  1.8364155867626959e+01  8.1986572088184701e+01  2.8272397798085894e+01
+    9  3.9476418396821494e+01  7.8951585581062034e+01  1.3508270465629579e+01
-   10  8.4246730110715987e+01  1.4177487113457067e+02  1.2330079878579899e+02
+   10 -7.6070515048249959e+01  1.4252415664560385e+02 -1.2227741520158062e+02
-   11 -4.3218423112503842e+01  6.5551082199269587e+01  1.3464882148701912e+02
+   11 -1.3561600551375744e+02 -2.0414301666437318e+01  2.1197081239379023e+02
-   12 -9.7317470492945631e+01 -2.6234999414165472e+01  7.2277941881737764e+00
+   12  5.8639561536255123e+00  4.3384249886616288e+01 -4.6636308382060832e+01
-   13 -6.3183329836750836e+01 -4.7368101002963598e+01 -3.7592654029327193e+01
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+   40  1.0600741402342236e+02 -8.7425872749494417e+01  7.1268818931890607e+01
-   41 -5.8893965304960851e+01  1.1850504754255528e+01 -6.6138932258972062e+01
+   41 -1.3045962544394851e+02 -7.8939297254989782e+01 -2.9611694773457310e+02
-   42 -9.6894702780974654e+01  3.8926449644123046e+01 -7.5794133002818327e+01
+   42 -2.1462663012225050e+02  1.3932915585634356e+02  2.5524443635879599e+01
-   43  2.2475651760389815e+02  9.5503072846826939e+01  1.2308683766845016e+02
+   43  1.0622863748895166e+02 -1.1433924368647574e+01  2.2669839882863400e+02
-   44  8.9821846939836348e+01 -1.0615882525758136e+02 -8.6326896770196470e+01
+   44  7.5252755426331106e+01 -1.0611616477718482e+02 -6.4238915017800906e+01
-   45  1.7193681344320908e+01  1.2889564928825573e+02  5.2922372841304046e+01
+   45  7.8625452329699698e+01  9.4864369916223907e+01  7.4434029092481126e+01
-   46  1.3549091739277930e+01 -2.9276447091759820e+01  2.2187152043657580e+01
+   46  2.0401255029724541e+00  3.9538817739924235e+00 -4.0794059101240485e+00
-   47  3.3389460345593911e+01 -1.9217121673024212e+02 -6.9954603582949275e+01
+   47  2.5609332133327545e+01  6.3407994179109934e+00 -8.6486927019345472e+01
-   48  7.3644268618798534e+01 -2.0953201921818703e+02 -2.3192562071378255e+01
+   48 -8.6092152175977517e+01 -1.3803372609293939e+02  2.1311367949746872e+02
-   49 -3.7593958318940093e+02 -2.4028439106856851e+01  1.0779151134440758e+02
+   49 -5.9224556772467871e+01  7.0285567397232910e+01  2.3496177930450429e+01
-   50  3.8603926624309118e+01 -7.3615255297997692e+01  9.0412505212301113e+01
+   50 -8.6776170422875953e+00 -5.2941999924050130e+01  2.6585062491255510e+01
-   51  1.3736689552205237e+02 -1.0204490780180465e+02  1.5814099219642898e+02
+   51  1.3903027347739931e+02 -1.2819473529424036e+02  2.0594196049284392e+02
-   52 -1.0797151154268903e+02  1.1876989597627045e+02 -1.3296150756378304e+02
+   52 -6.1106493704696781e+01  6.7644761959382109e+01 -3.6420900035134117e+01
-   53 -5.3843453069379898e+01  3.3257024143948752e+02 -2.3416395286623981e-02
+   53 -1.9459057020128685e+02  2.0597736590704500e+02 -1.7148969961627557e+02
-   54 -1.0678049522660420e+01  6.2807424617051971e+01  1.8344969045861674e+02
+   54  2.1792803984442983e+01  1.1705885121837125e+02  2.1816856482601818e+02
-   55  1.1232135576105584e+02 -1.7906994470562006e+02  7.6534265234549238e+01
+   55 -3.8861231168564871e+01  5.0444928368786300e+01 -2.6470728767195713e+01
-   56 -4.1035945990491449e+01 -1.4084577238057412e+02  3.7489705598223743e+01
+   56 -2.5335356680443674e+01  1.5303290166316913e+01 -2.8928404325571542e+01
-   57  9.9903872061949045e+01  7.0936213558029181e+01 -6.8656338416446431e+01
+   57 -8.5836413332033743e+00  1.3417900731802796e+01  1.9293697283217941e+01
-   58 -2.7563844572722548e+01 -6.7426705471903254e+00 -1.8442803060446984e+01
+   58  8.0517329219141303e+01 -1.0356019543154989e+02  2.6833094697087910e+02
-   59 -6.6637290503326170e+01  1.0613630918456353e+02  8.7741455199743655e+01
+   59  9.5220847078485619e+01 -5.5503238673952843e+01 -5.7716388445215031e+01
-   60 -1.7749706497443636e+01  6.3756413885649643e+01 -1.5086911682893643e+02
+   60 -9.1852973158515354e+01  1.8187014698635195e+02 -1.2675125128825071e+02
-   61 -3.3559889608753323e+01 -1.0076809277084797e+02 -7.4536003122045486e+01
+   61  1.1252548815501979e+00 -2.5751305851216742e+01 -4.7749990408088641e+00
-   62  1.5883833834736718e+01 -5.8439916924713371e+00  2.8393403991140676e+01
+   62  4.8013582816582840e+01 -2.2130955596585032e+01 -1.3288156575407896e+02
-   63  1.3294237052897660e+02 -1.2724619636182842e+02 -6.4882384014242263e+01
+   63  6.9406071621040510e+01  2.5581535426003192e+01 -6.8743205502425113e+01
-   64  1.0738250214939008e+02  1.2062290362869123e+02  7.4541927445538832e+01
+   64  7.7451429132742334e+01  1.3059935131137956e+02 -5.5603940263176803e+01
 ...

unittest/force-styles/tests/kspace-scafacos_direct.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 28 Jul 2021
+lammps_version: 2 Apr 2025
-date_generated: Thu Jul 29 13:45:54 2021
+date_generated: Fri Apr 25 19:54:58 2025
 epsilon: 7.5e-14
 skip_tests: extract gpu intel omp opt single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -39,137 +39,137 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1  5.9853519421758639e-01  1.3735181867021682e+00  1.3553118398123448e+01
+    1  3.6470257993570548e-01  9.8206701934591378e-01  1.3822548047760129e+01
-    2  1.5495977417051812e+01  4.0901064482224800e+00  3.9689142760273075e+00
+    2  1.5337971999541661e+01  3.5666245557635063e+00  4.8574851771828707e+00
-    3  3.9634699227586596e+00  8.4304133468572440e-01  3.5938772222134912e+00
+    3  3.8759721693446867e+00  1.9733547238100950e+00  4.3214847722289598e+00
-    4  3.1090997442702091e+00  3.1184313377967317e+00  1.4537232639476148e+01
+    4  4.6697147840364597e+00  2.9559481084481325e+00  1.5809973012706102e+01
-    5  1.8022164864743666e+00  2.1524343587962651e+00  2.6722293652717743e+00
+    5  1.8072278867253897e+00  2.1486672322513622e+00  3.0289352478353102e+00
-    6  2.5854516104749719e+00  5.4074418485650408e+00  4.7591159965835574e+00
+    6  2.0684734413450943e+00  5.3914587633563285e+00  5.1019597411634221e+00
-    7  4.5085861300980330e+00  1.8504344092729441e+00  4.4351554812905318e+00
+    7  5.5630630696976393e+00  1.9384327011202296e+00  4.2441979046275575e+00
-    8  9.1242912082495682e+00  1.0407382122243890e+01  2.9241157747521451e+00
+    8  6.3569476335525525e+00  5.2077350770315958e+00  1.4534443327706685e+00
-    9  6.3580755255701185e+00  4.5098168804963995e-01  5.2063224557530008e-01
+    9  1.5355653607572693e+01  2.1954309454936620e+00  2.9851854630789532e-01
-   10  1.3738254895326291e+01  5.9506335651750595e+00  8.3292051140478023e+00
+   10  7.2707703265962538e+00  3.7129894057926864e+00  3.3469842142521791e+00
-   11  2.1591140939862260e+01  2.7838359219866938e+01  9.0468184139203149e+00
+   11  2.0608348030060611e+01  3.1137786260506026e+01  1.3272467114973750e+01
-   12  2.6272501643226271e+01  1.1878243620706814e+00  2.9975025845644470e+01
+   12  1.0725988300668213e+01  2.3105445979277968e+00  1.4382089726618529e+01
-   13  7.9415746212212115e+00 -1.1156978846139244e-01  1.8691275434341446e+00
+   13  8.5749362180128443e+00  2.0293915054907172e+00  1.6189248857025620e+00
-   14  8.2732070516002327e+00  6.4976544568072994e+00  6.1393908897773857e+00
+   14  8.6227484562690986e+00  6.1239359151902830e+00  3.8115818083264799e+00
-   15  2.5378490179307608e+01  4.5477024819835226e+00  1.1921452546985176e+01
+   15  1.2956423208728696e+01  1.9506457336658287e+00  5.8110925785610377e+00
-   16  1.4456996027678150e+01  4.4987408448045425e+00  1.9033670617692025e+00
+   16  2.4689844208836522e+01  8.6288826520988593e+00  4.5827844793188568e+00
-   17  1.4411570771822808e+01  6.7274638192885536e+00  1.4870406187417796e+01
+   17  2.7056027266440957e+01  1.5791837356349085e+01  3.0139943878734428e+01
-   18  1.4331749175474449e+01  1.0482464376802829e+01  3.1864156534011063e+00
+   18  1.4497587903399760e+01  1.1268364744454205e+01  3.1102256153741705e+00
-   19  2.7427223228525572e+00  6.1128411765767288e+00  3.5982851250987258e+00
+   19  4.1255538695814904e+00  4.8053073265382897e+00  2.9525885952862438e+00
-   20  7.2275885421191202e+00  2.1315254859284153e+01  3.0891430823104247e+00
+   20  3.8996210093349126e+00  1.1059373349996715e+01  3.6716516102124747e-01
-   21  1.4746202231787546e+00  7.5758871882707695e+00  2.7923168502816673e+00
+   21  4.7761131190546138e+00  1.7291310697131443e+01  4.0504690770794047e+00
-   22  6.7427592804762371e-01  1.3468088160213579e+01  4.3760415389126726e+00
+   22  2.9107786026533161e-01  1.4241851719501250e+01  4.7051593623697254e+00
-   23  5.4159829386157137e+00  8.6996838351548753e+00  5.0576797231796533e+00
+   23  1.2174948858675091e+01  1.7214697513566055e+01  9.5915755775964033e+00
-   24  5.5283986126712401e+00  1.2497361525533321e+01  2.8535356015135558e+00
+   24  1.1066061163029101e+01  2.3814911030432928e+01  5.0563454733667417e+00
-   25  8.1600952427161459e+00  6.3653061368403447e+00  1.3583765810182960e+01
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-   26  5.7946796146598682e+00  1.1809911136103421e+01  5.3350205480717268e+00
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-   27  2.3222078223313545e+01  1.4308615577735122e+01  7.9092893085218252e+00
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-   28  1.1102013281586586e+01  1.0806678378903460e+01  5.1440895554828647e-01
+   28  9.9125191380858304e+00  1.0036461138450838e+01 -7.2099013124852618e-01
-   29  1.8287359787648683e+01  1.7998425806477186e+01  4.7050771715632216e+00
+   29  9.4179418788483336e+00  8.4191892989969492e+00  1.6318986711557817e+00
-   30  8.4046655442031053e+00  1.1872406117021130e+01  6.1860069056212152e+00
+   30  8.5830406917337889e+00  1.2510572410948315e+01  6.4035198715232102e+00
-   31  1.3623050695718087e+01  8.6702031218446933e+00  4.8870810919460919e+00
+   31  2.6046483714591560e+01  1.6832088287860056e+01  1.0334825828693727e+01
-   32  1.3179418229306243e+01  1.2191288089092163e+01 -9.8263947106764393e-01
+   32  2.5738187251569848e+01  2.5122366992959893e+01 -2.3815353457617006e+00
-   33  1.4297279301696596e+01  1.4239887480993310e+01  7.3729256817488258e+00
+   33  1.4054244361716629e+01  1.5091866428063664e+01  7.3896855348157500e+00
-   34  1.3998947344436507e+01  3.1776048016159746e+00  1.1298717537028205e+01
+   34  2.6584421662194760e+01  4.8648562968251516e+00  2.1718967686338321e+01
-   35  2.9468286823910446e+00  1.3366823450409385e+01  1.0833085454578157e+01
+   35  4.3649232711884540e+00  2.8199196407342100e+01  2.3096550734393688e+01
-   36  4.1478963603586596e+00  5.0950647007156658e+00  5.0657716704360372e+00
+   36  6.4071619508442099e+00  7.8336322455681486e+00  1.1890801392823949e+01
-   37  1.1983433489467215e+00  1.9399632404407634e+00  1.9304077852965200e+01
+   37 -7.1556356151974765e-01 -1.2226591768842085e-01  1.0274502446900778e+01
-   38  2.1980043519192014e+00  5.1125475297242176e+00  1.3004703369812349e+01
+   38  7.3827397126173375e+00  1.1087986213057990e+01  2.6480480522699047e+01
-   39  4.8211124323100654e+00  1.8702770784992377e+00  1.2710071889334980e+01
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-   40  1.0936291037020300e+01  1.0747641274703362e+01  1.6783616809840488e+01
+   40  1.1105250861893277e+01  1.0208685112971661e+01  1.8286410589629071e+01
-   41  1.3681312560017849e+01 -1.8629158790112621e+00  1.1701821524793388e+01
+   41  8.6851450771510841e+00  1.6493639882838321e-01  5.0368283698391965e+00
-   42  6.9467381765232679e+00  4.7637060577094568e+00  1.2746150480727133e+01
+   42  7.5796736858907607e+00  4.6703210864625184e+00  1.3797872053021031e+01
-   43  1.1453606929182719e+01  1.3963112680120156e+01  9.6285078064788561e+00
+   43  1.1237559030157840e+01  1.3846434054432040e+01  1.0522299780710878e+01
-   44  1.0957946143799083e+01  4.5241091407661083e+00  7.3426239053057962e+00
+   44  2.2920425499111143e+01  7.5016370790879945e+00  1.3250769771678982e+01
-   45  1.9993282728601553e+01  4.1095133032426308e+00  1.6164225011879978e+01
+   45  1.9526446706015022e+01  2.0392412604547330e+00  1.6635892857061716e+01
-   46  1.5413197005131515e+01  1.6418790133489544e+01  2.1119218973543749e+01
+   46  8.0306383112247630e+00  6.7349269699318075e+00  1.2731088342027412e+01
-   47  1.2975684850695831e+01  7.1446810179661902e-01  1.1664958010444126e+01
+   47  1.1842040709344468e+01  5.5668931051447668e-01  1.2238357685615172e+01
-   48  1.1811812370221400e+01  4.2851600826393925e+00  9.3546818776967093e+00
+   48  1.3414012249577207e+01  4.6647098671706306e+00  8.0217009664521619e+00
-   49 -5.6481136417776590e-01  1.3549234536083771e+01  1.2941870658558324e+01
+   49 -3.2048911022116827e-01  7.0036905115983359e+00  6.5744897939667100e+00
-   50  1.4033321448990980e+01  1.0945883537328035e+01  9.0731604549063700e+00
+   50  1.3616082676453098e+01  1.1176777697539691e+01  9.9349319730891761e+00
-   51  1.0488346642598131e+01  1.2929293844407319e+01  2.4595750765559014e+01
+   51  1.1312310729495950e+01  1.4362637559421808e+01  2.5272483923031356e+01
-   52  7.4407692960476446e+00  2.1319903892877445e+01  1.2750776806561440e+01
+   52  6.5729562936333252e+00  2.2453775768537621e+01  1.3723838232196609e+01
-   53 -4.3710058608084712e-01  1.2125072915100851e+01  5.2435758235292766e+00
+   53 -8.7708123445732333e-01  1.2235382160808985e+01  5.4867897988939047e+00
-   54  1.9049722161470140e+00  2.5506232233588406e+01  2.2648326082900361e+01
+   54  1.8922478002338179e+00  2.4524548992297401e+01  2.4785987566509721e+01
-   55  1.1447689112166964e+01  1.9561298290794014e+01  2.4876888053233074e+01
+   55  6.6893614327016637e+00  9.7644498233813746e+00  1.3337335400391650e+01
-   56  4.2811648374703983e+00  1.0489509124813502e+01  9.4149155422649500e+00
+   56  1.3568730346570431e+01  2.3105163932837538e+01  1.6610522750016251e+01
-   57  8.1948850775391833e+00  7.1137784539961881e+00  6.6071482357158144e+00
+   57  1.6916290549898687e+01  1.4533803150008247e+01  1.3716004486335214e+01
-   58  7.4000003036917663e+00  1.0621833679267610e+01  9.2458799718524940e+00
+   58  8.6215186853411598e+00  1.0951822646545297e+01  1.1005103089068163e+01
-   59  9.8498619100924500e+00  7.4220159457480621e+00  9.9248619306627575e+00
+   59  1.9999833949377624e+01  1.6384264489947743e+01  2.2173903516235409e+01
-   60  1.0686271366672448e+01  9.6778845008794434e+00  6.9750966510655816e+00
+   60  1.0766391020671371e+01  1.0424865641606702e+01  7.2862544555144275e+00
-   61  8.6872704836408019e+00  9.9086708918987974e+00  8.7659162700421884e+00
+   61  9.3113782856218990e+00  1.1934090903960318e+01  1.0451448927516276e+01
-   62  1.7584082487193914e+01  2.5499739543551133e+01  2.5412753418556658e+01
+   62  9.3381684150176820e+00  1.2487531640722098e+01  1.2951877740259501e+01
-   63  2.3929248594802253e+01  1.8678998611072483e+01  2.5689434150334090e+01
+   63  1.1471828694127590e+01  1.0585444012704135e+01  1.3289376202349732e+01
-   64  1.2397999591043442e+01  1.2131018694288985e+01  8.7020726387695753e+00
+   64  1.2317766106189719e+01  1.2613171538053210e+01  9.1443118389150015e+00
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1  6.0139042170565893e-01  1.3750160429895943e+00  1.3549432149993946e+01
+    1  3.6666754857581318e-01  9.8301494639265641e-01  1.3819474566891603e+01
-    2  1.5496275026359035e+01  4.0949723913340845e+00  3.9698806725185958e+00
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-    3  3.9625951436825182e+00  8.4924799774622872e-01  3.5978087147727069e+00
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-    4  3.1103880081589423e+00  3.1188031216258425e+00  1.4539630781212376e+01
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-    5  1.8031214860193321e+00  2.1551460580678690e+00  2.6725757139049380e+00
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-    6  2.5883246391385732e+00  5.4071946143330818e+00  4.7604710081232939e+00
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-    7  4.5094367673327076e+00  1.8523516990890936e+00  4.4374897283022205e+00
+    7  5.5627132790439484e+00  1.9406292444427968e+00  4.2467843239572414e+00
-    8  9.1244164207710163e+00  1.0411954482576713e+01  2.9308103053136705e+00
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-   15  2.5373846818471524e+01  4.5561957914239288e+00  1.1930381641603802e+01
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-   16  1.4461377278952787e+01  4.5043803025306728e+00  1.9121539902164404e+00
+   16  2.4692609484883558e+01  8.6351990563469077e+00  4.5948150704632038e+00
-   17  1.4413248865635788e+01  6.7283945480308871e+00  1.4871009800489965e+01
+   17  2.7059484734286539e+01  1.5793581277112640e+01  3.0141914236547088e+01
-   18  1.4332929534926723e+01  1.0480164740797379e+01  3.1870257912613416e+00
+   18  1.4498429368510159e+01  1.1265563333197207e+01  3.1114361912280208e+00
-   19  2.7434449476378275e+00  6.1146169188819410e+00  3.5977334668455438e+00
+   19  4.1217832516273605e+00  4.8076453960812158e+00  2.9553629885569248e+00
-   20  7.2425618295159664e+00  2.1308311673342512e+01  3.0987392400834244e+00
+   20  3.9096126967836446e+00  1.1053841285397038e+01  3.7185251237548916e-01
-   21  1.4758389050070446e+00  7.5750516387526483e+00  2.7933687185161387e+00
+   21  4.7784919935928034e+00  1.7291857377141614e+01  4.0504130172012163e+00
-   22  6.7141478473514049e-01  1.3469958638520374e+01  4.3779943760891724e+00
+   22  2.8832597196130277e-01  1.4243428368112694e+01  4.7075486114446656e+00
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+   23  1.2181470942197409e+01  1.7211005690711655e+01  9.5925803532944354e+00
-   24  5.5269673036893865e+00  1.2492417922963574e+01  2.8556988065312927e+00
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-   25  8.1538318258710483e+00  6.3767706624530396e+00  1.3577558102403296e+01
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-   26  5.7988021772932461e+00  1.1809741951167283e+01  5.3291185078128738e+00
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-   28  1.1106051994046600e+01  1.0805276884057864e+01  5.1741579430793549e-01
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-   32  1.3186838517089031e+01  1.2182289900601420e+01 -9.9163567174173251e-01
+   32  2.5747774968105958e+01  2.5110016491817010e+01 -2.3932312168751637e+00
-   33  1.4296699965522233e+01  1.4239129431431815e+01  7.3747962232206747e+00
+   33  1.4053258039434148e+01  1.5092009460858218e+01  7.3918131652630397e+00
-   34  1.3998700828162860e+01  3.1780110975159825e+00  1.1298459882457337e+01
+   34  2.6585138418784233e+01  4.8676013615927962e+00  2.1717157764575269e+01
-   35  2.9476483912265317e+00  1.3372010557159966e+01  1.0833719280799219e+01
+   35  4.3685691182735642e+00  2.8205942414244820e+01  2.3095772962023897e+01
-   36  4.1619654895335971e+00  5.1021008206871654e+00  5.0682195894306412e+00
+   36  6.4248339114728372e+00  7.8412352648917425e+00  1.1897475117239816e+01
-   37  1.1906514433043405e+00  1.9338014046160006e+00  1.9308431436871658e+01
+   37 -7.2629328951004946e-01 -1.2835191385333883e-01  1.0274454608092222e+01
-   38  2.2004201638762293e+00  5.1128284500759102e+00  1.3004657109728548e+01
+   38  7.3878139687962792e+00  1.1089063188867694e+01  2.6484283147391182e+01
-   39  4.8225894348852600e+00  1.8704934261044597e+00  1.2708889640723802e+01
+   39  5.7959670666078473e+00  2.6300636644039446e+00  1.3236970260000064e+01
-   40  1.0942823706366436e+01  1.0750486291561124e+01  1.6783164135136751e+01
+   40  1.1110717746463695e+01  1.0212943923382248e+01  1.8286244308250577e+01
-   41  1.3678519514274345e+01 -1.8710666990776754e+00  1.1702680149745367e+01
+   41  8.6836254975323577e+00  1.5832880739155897e-01  5.0370239776303194e+00
-   42  6.9519207253357109e+00  4.7611724662984853e+00  1.2733394319022967e+01
+   42  7.5864305097595457e+00  4.6691719907247560e+00  1.3785684458370172e+01
-   43  1.1455028602857045e+01  1.3963680816565688e+01  9.6305987540808538e+00
+   43  1.1239300084400051e+01  1.3847926452908828e+01  1.0522400685317780e+01
-   44  1.0954586155653484e+01  4.5217883307253395e+00  7.3439167992671770e+00
+   44  2.2913450722881727e+01  7.4988398886736150e+00  1.3255345225213720e+01
-   45  1.9990174535486407e+01  4.1204539526286199e+00  1.6179740550310733e+01
+   45  1.9526254887370740e+01  2.0508014416092446e+00  1.6647109397377950e+01
-   46  1.5411748565687001e+01  1.6381737861635120e+01  2.1116969444357832e+01
+   46  8.0292930107256186e+00  6.7240228715027337e+00  1.2728917583236258e+01
-   47  1.2973223321151385e+01  7.1619934622740544e-01  1.1664597770401203e+01
+   47  1.1840860247740727e+01  5.5775159198871016e-01  1.2237526116183885e+01
-   48  1.1808986724646296e+01  4.2841322182295656e+00  9.3555144063144020e+00
+   48  1.3416979986779197e+01  4.6649959762866535e+00  8.0197299405393778e+00
-   49 -5.5907851791814800e-01  1.3548137759415885e+01  1.2938286795065835e+01
+   49 -3.1646889567794906e-01  7.0042026083955253e+00  6.5717290678520559e+00
-   50  1.4032179586654296e+01  1.0950006910295924e+01  9.0738475969917101e+00
+   50  1.3616610013065099e+01  1.1180092239031685e+01  9.9346604723818874e+00
-   51  1.0490031569389913e+01  1.2914536741406692e+01  2.4603680675209912e+01
+   51  1.1309477223344407e+01  1.4348098453079011e+01  2.5277843756181497e+01
-   52  7.4515661707089169e+00  2.1314249566536457e+01  1.2750795317923926e+01
+   52  6.5847107207564388e+00  2.2449205011933966e+01  1.3724334291204656e+01
-   53 -4.2891500334442334e-01  1.2141839613036224e+01  5.2345380029690300e+00
+   53 -8.6926253102247175e-01  1.2250955667428620e+01  5.4793408662080996e+00
-   54  1.8924899954262138e+00  2.5513221718364392e+01  2.2640910998339503e+01
+   54  1.8864135243421234e+00  2.4527492276767770e+01  2.4781488760818029e+01
-   55  1.1456302635076725e+01  1.9550899159435200e+01  2.4883232267123113e+01
+   55  6.6932435148613632e+00  9.7591314494139869e+00  1.3339819562530417e+01
-   56  4.2820647067979252e+00  1.0494041439836217e+01  9.4156042088084035e+00
+   56  1.3565166415907450e+01  2.3106577203498432e+01  1.6615730451867247e+01
-   57  8.1930970714021889e+00  7.1119105312648907e+00  6.6053895450460978e+00
+   57  1.6913781831140387e+01  1.4532363033874740e+01  1.3713423000505934e+01
-   58  7.4041507676105507e+00  1.0620775993452371e+01  9.2472586957965639e+00
+   58  8.6240276993269944e+00  1.0951538263322217e+01  1.1006453901518944e+01
-   59  9.8451346851328267e+00  7.4219942369368415e+00  9.9290864520233093e+00
+   59  1.9991963570187657e+01  1.6382973600967052e+01  2.2179013360105518e+01
-   60  1.0684506271990418e+01  9.6783712531058708e+00  6.9769563413720874e+00
+   60  1.0764200177105844e+01  1.0425452900962087e+01  7.2883736433164401e+00
-   61  8.6907078696016260e+00  9.9128629285142456e+00  8.7704672517543916e+00
+   61  9.3160920742868711e+00  1.1939436390269599e+01  1.0455709954810954e+01
-   62  1.7585196927509358e+01  2.5509211310704064e+01  2.5408875052384264e+01
+   62  9.3390361972601799e+00  1.2492706451684207e+01  1.2949117341192872e+01
-   63  2.3929744498794761e+01  1.8683317441060030e+01  2.5686386698970402e+01
+   63  1.1474223730696522e+01  1.0587965727110488e+01  1.3287015455774439e+01
-   64  1.2397983733377961e+01  1.2131876247227028e+01  8.7023314905664169e+00
+   64  1.2318524422084360e+01  1.2614625707821277e+01  9.1449152234169357e+00
 ...

unittest/force-styles/tests/kspace-scafacos_ewald.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 28 Jul 2021
+lammps_version: 2 Apr 2025
-date_generated: Thu Jul 29 13:45:55 2021
+date_generated: Fri Apr 25 19:54:59 2025
 epsilon: 7.5e-14
 skip_tests: extract gpu intel omp opt single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -39,137 +39,137 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -3.5775283244914063e-01  7.7865587603851194e-01  8.1307158947787922e-02
+    1 -6.2296583150962104e-01  3.6651095837059638e-01  7.2037380838420748e-02
-    2  1.2922670590315029e+00  1.2619641981421184e-01 -1.6451193957400917e-01
+    2  8.0156586435527699e-01 -4.9121282892128543e-01  6.2169364251014614e-01
-    3 -3.7565791702998952e-01  4.8404562205520851e-01  5.0527543874176983e-01
+    3 -5.5579929508663717e-01  1.6312901459863476e+00  1.1425792337289711e+00
-    4 -2.7873801854386121e-01 -4.8541575968174866e-01  5.2967586744669226e-01
+    4  1.2002454321887515e+00 -7.3963869824551454e-01  1.4928053617868440e+00
-    5 -1.0334790644240251e-01  5.0145230724995660e-01  7.4440584335513060e-01
+    5 -1.2599582088810979e-01  4.7097585199942638e-01  1.0327416772357849e+00
-    6  1.6991890109622967e-01 -4.8597285067395801e-01 -1.1155285749064632e+00
+    6 -3.8455248286789834e-01 -6.3807553911573611e-01 -9.1057934465216517e-01
-    7 -6.1361115113833331e-01  1.7593891815657139e-01 -1.0492721870394777e+00
+    7  3.2874405483343683e-01  2.4256376896360005e-01 -1.3730883431636773e+00
-    8 -2.2803883914334380e+00 -8.3759535112438399e-01  5.9290646469975239e-01
+    8  5.3290029793307414e-01 -5.4628233075135590e-01  2.3665691689998902e-01
-    9 -2.0766421586072484e-01  2.3212491098505297e-01 -9.8891758370881194e-03
+    9  1.9317001993471838e+00  1.8041504447422401e+00 -8.6312565408917319e-01
-   10 -1.6344533547600255e+00 -1.3880924457341388e+00  1.9431710875846784e+00
+   10 -5.9030694346963053e-01 -3.2765692864652529e-02  6.2507172253127394e-02
-   11 -7.3362792833822799e-01  4.9488845383504998e-01  1.5364768266064170e+00
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-   12  5.5588074623242250e+00 -6.1331374125708491e+00  2.0415907387734937e+00
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-   13 -9.5439920921902188e-01 -2.4883242903650578e+00  7.6114693047507764e-01
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-   14 -3.8887904860117584e-01  8.5477116770823836e-01  9.6044593562908342e-01
+   14 -2.3999031490073158e-01  3.5230543413266241e-01 -1.4959788777232441e+00
-   15  1.2422675493506932e+00  1.1218549628173435e+00  8.1110164044734756e-01
+   15  6.1153271055640168e-01  2.1220459482374954e-01  1.2248007633213559e-01
-   16  2.1400268605383865e+00 -2.4965492266203748e-01  2.9338413334557539e-01
+   16 -5.3415563838966140e-01 -1.0958853657528234e+00  1.2510296187256229e+00
-   17  3.4606863573420726e-01 -1.6253293955348258e-01  8.3788046585182652e-01
+   17 -1.7375572002863944e+00  1.6474433039977781e+00  1.4029158375278090e+00
-   18  5.3913298050650360e-01 -3.6306149880845018e-01 -1.3644433880848611e-01
+   18  3.5633810163251184e-01  1.5202187126365829e-01 -2.8910336170982270e-01
-   19 -8.8565742855485685e-01 -5.1283565338418813e-01  3.4184803877678438e-01
+   19  4.3099683997148802e-01 -1.9752609560846046e+00 -3.9112813338838581e-01
-   20  9.0201055596643320e-01 -1.5432441180973949e-01  2.5019120318328372e+00
+   20  6.8986865231181516e-01  6.5880767259396691e-02  5.5077366031179388e-02
-   21 -8.4304500718502740e-01 -1.1086241169281315e+00  1.0670338984329906e+00
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-   22 -7.5370453705195994e-01  1.2324120063268100e+00 -1.2900280857825857e+00
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-   23  6.4692284686214085e-01  5.8355643703399025e-02  9.9059773176904661e-02
+   23  2.4395357376860685e+00 -4.6775250591808554e-01 -5.6538979591264527e-01
-   24  4.1808267149116718e-01  2.1972271676460478e-01  9.0178136144889520e-01
+   24  6.3235711178242171e-01 -1.3149795315996236e+00  1.0557073676628570e+00
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-   54 -1.7747042614438060e+00  1.9611723222936202e+00 -2.2286537149711774e+00
+   54 -1.8407150994712727e+00  4.4815199468096306e-01 -6.6284076610363563e-01
-   55 -7.0961411904806315e-01  1.7930263654460663e+00 -1.0103406695277632e+00
+   55  4.6620254891148244e-01  6.7180650541308595e-01  8.8877136455666056e-02
-   56 -1.2555251271044243e+00 -2.6388664033178353e+00  6.0588514885091604e-01
+   56  2.2349658687004266e+00 -3.7380559989769533e+00 -1.4108661187103875e+00
-   57  4.8145762540712084e-01  5.2468545137975810e-02 -1.2118211778405148e+00
+   57  1.1339411126887717e+00  8.9144279788110709e-02 -2.2899454321209154e+00
-   58 -3.4694058897032376e-01 -5.7441401293929450e-01 -1.0787871369640367e+00
+   58  6.8661191831046053e-01 -4.9796634728880679e-01  4.3631559928091651e-01
-   59 -1.3396085055318709e+00  3.1539675285445645e-01 -2.8946834728313148e-01
+   59 -2.9076126836815037e+00  1.8258123592687108e+00  1.2607022221000599e+00
-   60 -1.2379671513099984e-01 -5.1727876413981821e-01 -7.3649497602094284e-03
+   60 -3.0770739113392376e-01 -1.0430136900350858e-02  1.3924184379086882e-01
-   61  4.7619944721043755e-01  1.1605170517221104e+00 -5.6890430461321161e-02
+   61  9.0750111143979251e-01  2.9838171557172672e+00  1.4203178381513442e+00
-   62 -2.6435363946227447e-01  8.6148926212607924e-01  5.0426612977179008e-01
+   62  1.9188031562583416e-01 -1.1145021465778183e-01  1.9401583710626596e-01
-   63 -9.1855671177225018e-01  3.7209804640882943e-01  1.3718520221233417e+00
+   63 -1.2514736694138444e+00  1.2079720070729896e+00  8.3792722434625477e-01
-   64 -2.0776194241579457e-01 -1.6779892537766616e-01  2.9221070734089666e-01
+   64 -6.0374308404966204e-01  2.5686112725485963e-02  5.3714045832417978e-01
 ...

unittest/force-styles/tests/kspace-scafacos_fmm.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 28 Jul 2021
+lammps_version: 2 Apr 2025
-date_generated: Thu Jul 29 13:59:36 2021
+date_generated: Fri Apr 25 19:54:59 2025
 epsilon: 7.5e-14
 skip_tests: extract gpu intel omp opt single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -40,137 +40,137 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1  2.7339063940784997e-01  1.0398584642438784e+00  1.3876677115623822e+01
+    1  2.3205887691369973e-02  6.3393280212253666e-01  1.4195867200398856e+01
-    2  1.5449478859210185e+01  3.9807646407771706e+00  3.8452108818218989e+00
+    2  1.5295855133725613e+01  3.4551350553092592e+00  4.7268852221613935e+00
-    3  3.7922292228486154e+00  8.3278982858858719e-01  3.4558764596299913e+00
+    3  3.7113223856194844e+00  1.9883404004906591e+00  4.1634301997865197e+00
-    4  2.9439022400900794e+00  2.9425316358213460e+00  1.4537815418061934e+01
+    4  4.4996147080130546e+00  2.7699277099064288e+00  1.5834471793386012e+01
-    5  1.5918282318857477e+00  1.9466923187369278e+00  2.4920164317022322e+00
+    5  1.6095444351338370e+00  1.9506282586116983e+00  2.8219596197200150e+00
-    6  2.6259096626027763e+00  5.3690548045118343e+00  4.7280720643143459e+00
+    6  2.1299141300196949e+00  5.3563569835326943e+00  5.0721524497343689e+00
-    7  4.4364149858373381e+00  1.8830106981777381e+00  4.3927140926847876e+00
+    7  5.4990054399812767e+00  1.9902818576811001e+00  4.1984625708739509e+00
-    8  8.9994919943878458e+00  1.0319333719054111e+01  3.1325190470862920e+00
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-    9  6.2639430983643916e+00  3.5465942237364662e-01  4.4164563773324500e-01
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+   64  1.2368142862878829e+01  1.2670809135711242e+01  9.1806715765681286e+00
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1  2.7645928342823628e-01  1.0414874769541569e+00  1.3872797098516825e+01
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-    4  2.9451805373111259e+00  2.9429360447301640e+00  1.4539895148633079e+01
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-   14  8.2734278269892751e+00  6.4943525019197601e+00  6.1412707790183365e+00
+   14  8.6283075284502662e+00  6.1275010517739243e+00  3.8087369840560323e+00
-   15  2.5488062874804260e+01  4.5213602111696538e+00  1.1799160787844972e+01
+   15  1.3022123080019988e+01  1.9548691006303334e+00  5.7485723484863893e+00
-   16  1.4552522552077164e+01  4.4186396154772440e+00  1.8852927829496786e+00
+   16  2.4875686026673723e+01  8.4577785603484035e+00  4.5045781143493109e+00
-   17  1.4503712415238203e+01  6.7180064720703658e+00  1.4946857421636633e+01
+   17  2.7251930789970690e+01  1.5736113640986909e+01  3.0293585106366571e+01
-   18  1.4381417038107156e+01  1.0654921699623603e+01  3.0312536171817612e+00
+   18  1.4527852504972138e+01  1.1431892834689473e+01  2.9546046636210548e+00
-   19  2.7124846362912209e+00  6.0976659150598191e+00  3.5882418308553188e+00
+   19  4.1103051361258736e+00  4.7931559619486039e+00  2.9359247018981338e+00
-   20  6.8736393061624899e+00  2.1678287592962189e+01  3.0788359545854989e+00
+   20  3.7490504279619152e+00  1.1240141764619574e+01  3.5022143440280284e-01
-   21  1.3982139967723153e+00  7.6477981913429236e+00  2.7552681437631419e+00
+   21  4.6792878751421414e+00  1.7437978274317071e+01  3.9501167691174479e+00
-   22  6.4165959030028696e-01  1.3545384100560090e+01  4.2776575229086742e+00
+   22  2.8931353740453486e-01  1.4336300526524656e+01  4.6151428746571552e+00
-   23  5.4103215168535854e+00  8.7067972627561456e+00  5.0443795559127391e+00
+   23  1.2192591818130914e+01  1.7241001930993480e+01  9.5587819894779713e+00
-   24  5.4297900680169500e+00  1.2566185041689424e+01  2.7871913745225161e+00
+   24  1.0895337737198268e+01  2.3969910691403332e+01  4.9195544568268632e+00
-   25  8.1468669639101581e+00  6.3628898647501009e+00  1.3433089797918450e+01
+   25  8.2977071741748478e+00  6.8680938619438265e+00  1.4384373574188496e+01
-   26  5.8007811688792899e+00  1.1833064445498119e+01  5.3158411580484470e+00
+   26  7.9220475543517805e+00  1.1008794233210512e+01  4.2231422781843850e+00
-   27  2.3271906822465620e+01  1.4312483920301059e+01  7.8987915691260380e+00
+   27  1.0142943945362449e+01  7.2404064629998821e+00  3.6120633055502069e+00
-   28  1.1264973350418927e+01  1.0981086093328537e+01  5.5113566639098988e-01
+   28  1.0067315876869801e+01  1.0211198840151964e+01 -6.9237910128944891e-01
-   29  1.8360482750843289e+01  1.8116222197750265e+01  4.8005081911592908e+00
+   29  9.4551412207701109e+00  8.4780769507432705e+00  1.6699666678468059e+00
-   30  8.4676882156895292e+00  1.1833605316139382e+01  6.1285464872550097e+00
+   30  8.6393103937735596e+00  1.2480114058983217e+01  6.3480181696748001e+00
-   31  1.3576025097019080e+01  8.7326539393785705e+00  4.8222784679966155e+00
+   31  2.5936092106899387e+01  1.6943505457837578e+01  1.0197900128937981e+01
-   32  1.3392809588244059e+01  1.2328156756648957e+01 -1.1499105363143864e+00
+   32  2.6123789094386492e+01  2.5395832520373240e+01 -2.7119137641953990e+00
-   33  1.4430681800164272e+01  1.4322588936507534e+01  7.3429758520213433e+00
+   33  1.4162640181722500e+01  1.5181293661370063e+01  7.3672813790850586e+00
-   34  1.3968732976270516e+01  3.0501910387948552e+00  1.1437925490838637e+01
+   34  2.6549851362036435e+01  4.5910504887737815e+00  2.2018333895747421e+01
-   35  2.8281989792122930e+00  1.3315789510170605e+01  1.0935554719620333e+01
+   35  4.1472833222997227e+00  2.8147917689197314e+01  2.3317122238013379e+01
-   36  4.1367993635988647e+00  5.0566533382073100e+00  5.0786081191192647e+00
+   36  6.3956241554191982e+00  7.7650451652284289e+00  1.1937927781736693e+01
-   37  1.0703547950036052e+00  1.7823323008988323e+00  1.9433983977291188e+01
+   37 -7.8018890021982845e-01 -1.9779386078942612e-01  1.0356252589270934e+01
-   38  2.1530749965147367e+00  5.0165971258695849e+00  1.3059876360959187e+01
+   38  7.3058401778440603e+00  1.0885077160299488e+01  2.6637301232056419e+01
-   39  4.7199391959772772e+00  1.8255922410203618e+00  1.2784187608356872e+01
+   39  5.6927220753079242e+00  2.5903629577503025e+00  1.3336439965589250e+01
-   40  1.0921241773228969e+01  1.0721353900841990e+01  1.6787748008063314e+01
+   40  1.1105169220000544e+01  1.0195412501608255e+01  1.8304176027858869e+01
-   41  1.3583625074225633e+01 -1.5319855542348462e+00  1.1746214735518668e+01
+   41  8.6424852906989482e+00  3.5693823097956412e-01  5.0698333892623655e+00
-   42  6.9450203445377880e+00  4.7593292234126858e+00  1.2755290109879242e+01
+   42  7.5850007193777582e+00  4.6744952740644070e+00  1.3819629694881714e+01
-   43  1.1589750720538559e+01  1.3899879825058838e+01  9.7253255001354439e+00
+   43  1.1361792716599435e+01  1.3800855547762684e+01  1.0617811074069184e+01
-   44  1.0961866377642739e+01  4.5225371936228944e+00  7.3400915139637259e+00
+   44  2.2943030187448649e+01  7.5169879666032324e+00  1.3250312146084717e+01
-   45  2.0002822688042535e+01  4.2338920307134398e+00  1.6239537657955605e+01
+   45  1.9554667796458759e+01  2.1947971312776979e+00  1.6727083605473201e+01
-   46  1.5524526110327377e+01  1.6247838396911423e+01  2.0990192968324511e+01
+   46  8.0893059049793070e+00  6.6513156726621743e+00  1.2671747162535572e+01
-   47  1.3124985358203457e+01  5.9786786463874553e-01  1.1818361316796681e+01
+   47  1.2009324729164568e+01  4.3793115923380499e-01  1.2411219398126889e+01
-   48  1.1749178820490608e+01  4.2614817541886705e+00  9.3944868952059188e+00
+   48  1.3360811868696779e+01  4.6376961995144006e+00  8.0633260229781758e+00
-   49 -1.7521891902775272e-01  1.3483185129164747e+01  1.2965159377047359e+01
+   49 -9.3624463245552014e-02  6.9716208675061013e+00  6.5982736221640970e+00
-   50  1.3975886783039433e+01  1.1073558987514561e+01  9.1725533408802917e+00
+   50  1.3550790897855681e+01  1.1297967676592275e+01  1.0035436005593128e+01
-   51  1.0503391666236078e+01  1.2909681836133306e+01  2.4643380530938064e+01
+   51  1.1347296318158177e+01  1.4352529714361703e+01  2.5339252480707597e+01
-   52  7.4419925959909525e+00  2.1356768584097249e+01  1.2684440920085301e+01
+   52  6.6168938544497919e+00  2.2517294265893874e+01  1.3669526540091804e+01
-   53 -3.8607751569896770e-01  1.2157466643553416e+01  5.2631421085673731e+00
+   53 -8.0799271726069366e-01  1.2273403034380680e+01  5.5189964771917017e+00
-   54  1.6360229488516205e+00  2.5806457903826317e+01  2.2923310115486363e+01
+   54  1.6522271976730774e+00  2.4859882526534633e+01  2.5088259704620551e+01
-   55  1.1390246660004443e+01  1.9609056547183688e+01  2.4725022474251180e+01
+   55  6.6599671543284584e+00  9.7921053344185438e+00  1.3262494599330525e+01
-   56  4.2381277162112960e+00  1.0395724192373043e+01  9.4451035915336430e+00
+   56  1.3486474651973131e+01  2.2952288567928587e+01  1.6686625987114645e+01
-   57  8.1922336154166828e+00  7.1086374091057305e+00  6.6012159565487876e+00
+   57  1.6922264762741296e+01  1.4536131712917868e+01  1.3708486210764963e+01
-   58  7.4214009399531689e+00  1.0605482334487448e+01  9.2605301160066631e+00
+   58  8.6396455321068899e+00  1.0948030438159838e+01  1.1020929348032071e+01
-   59  9.8444870318141771e+00  7.4248088210650991e+00  9.9426313645506497e+00
+   59  1.9992994727894221e+01  1.6384409464583122e+01  2.2211428448933269e+01
-   60  1.0702242256884325e+01  9.6979983507969294e+00  6.9618710188678543e+00
+   60  1.0776118837369976e+01  1.0448011302703822e+01  7.2741757610491913e+00
-   61  8.6978094734358660e+00  9.9105242643572851e+00  8.7648652912736189e+00
+   61  9.3250305648893423e+00  1.1942619550306999e+01  1.0452024141195237e+01
-   62  1.7748710075687107e+01  2.5580457003967556e+01  2.5482820645277481e+01
+   62  9.4131521767964852e+00  1.2542579132010079e+01  1.2981302629838668e+01
-   63  2.4039901318373158e+01  1.8846634202899530e+01  2.5778051415591129e+01
+   63  1.1525456389481072e+01  1.0665088142388250e+01  1.3330928195872032e+01
-   64  1.2463092247507770e+01  1.2184597182851650e+01  8.7354287381704836e+00
+   64  1.2368827005358483e+01  1.2672236643121842e+01  9.1811306975964726e+00
 ...

unittest/force-styles/tests/kspace-scafacos_fmm_tuned.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 28 Jul 2021
+lammps_version: 2 Apr 2025
-date_generated: Thu Jul 29 13:50:59 2021
+date_generated: Fri Apr 25 19:55:00 2025
 epsilon: 7.5e-14
 skip_tests: extract gpu intel omp opt single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -41,137 +41,137 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1  2.7348813331578381e-01  1.0398337508932620e+00  1.3876159757936122e+01
+    1  2.3360559404503083e-02  6.3420807398471124e-01  1.4195612153647772e+01
-    2  1.5449500445625777e+01  3.9807925711395882e+00  3.8451554469155158e+00
+    2  1.5295889852432738e+01  3.4551352708496772e+00  4.7268693339120995e+00
-    3  3.7922392638729674e+00  8.3276903399611857e-01  3.4558923758723239e+00
+    3  3.7112928303351183e+00  1.9883418499829566e+00  4.1634383397465875e+00
-    4  2.9438818801998288e+00  2.9425326004887702e+00  1.4537787108189372e+01
+    4  4.4996137424816833e+00  2.7699313655248208e+00  1.5834460843827967e+01
-    5  1.5917206214898922e+00  1.9466982917982683e+00  2.4919869295950248e+00
+    5  1.6095030924249170e+00  1.9506231645580969e+00  2.8219379273588725e+00
-    6  2.6259075371703107e+00  5.3690587559849874e+00  4.7280760809090063e+00
+    6  2.1299130975303013e+00  5.3563503173223195e+00  5.0721554548436414e+00
-    7  4.4364253542789553e+00  1.8829999380617202e+00  4.3927130682638200e+00
+    7  5.4989950824597242e+00  1.9902829773850479e+00  4.1984687309200712e+00
-    8  8.9995014275062033e+00  1.0319344496761227e+01  3.1326023537694150e+00
+    8  6.3071388116113676e+00  5.1650188111386059e+00  1.5367092085598766e+00
-    9  6.2638175569366439e+00  3.5476316668194763e-01  4.4166040431977632e-01
+    9  1.5183039412179504e+01  2.0551383794925262e+00  6.1510845391346686e-02
-   10  1.3728953726809353e+01  5.9021860546627147e+00  8.3457830077413675e+00
+   10  7.2742994499893081e+00  3.6991671627720146e+00  3.3400206310323872e+00
-   11  2.1935169943515557e+01  2.7869616573716833e+01  8.7269888071726189e+00
+   11  2.0919572483051319e+01  3.1177077924079004e+01  1.2959592953626643e+01
-   12  2.6501474360021167e+01  9.2945619739867102e-01  2.9893788084785779e+01
+   12  1.0847636361629718e+01  2.1718732239263909e+00  1.4350785818654698e+01
-   13  8.0018212209254269e+00 -2.0476829653122275e-01  1.8886468465456818e+00
+   13  8.6424154273038010e+00  1.9488220810501267e+00  1.6093602423721118e+00
-   14  8.2751943329581028e+00  6.4950216944197710e+00  6.1408909216811107e+00
+   14  8.6303701352013782e+00  6.1268501831820306e+00  3.8078077336110931e+00
-   15  2.5492590440688410e+01  4.5129690225059003e+00  1.1790361371298170e+01
+   15  1.3025408786760066e+01  1.9481190252826883e+00  5.7427874954581855e+00
-   16  1.4548053703176246e+01  4.4129859630113533e+00  1.8762729984357014e+00
+   16  2.4872725079447438e+01  8.4513579394769440e+00  4.4922207416980324e+00
-   17  1.4501911070441551e+01  6.7171318111851042e+00  1.4946375871215359e+01
+   17  2.7248147787991407e+01  1.5734556229969664e+01  3.0291873032521412e+01
-   18  1.4380223720786740e+01  1.0657290731886400e+01  3.0305611923330629e+00
+   18  1.4526967882409773e+01  1.1434806978812803e+01  2.9532743052443413e+00
-   19  2.7117054831254972e+00  6.0958452763802571e+00  3.5888843335705802e+00
+   19  4.1140128416161543e+00  4.7907756589181485e+00  2.9332114102908471e+00
-   20  6.8588609322722185e+00  2.1685247490849857e+01  3.0689061298679143e+00
+   20  3.7391971632309713e+00  1.1245630084641789e+01  3.4530376865853807e-01
-   21  1.3970943275510144e+00  7.6485816765308989e+00  2.7541768792668018e+00
+   21  4.6770746906683218e+00  1.7437362257781864e+01  3.9500481199066013e+00
-   22  6.4448316569476405e-01  1.3543545509046767e+01  4.2755852447120430e+00
+   22  2.9202098805268789e-01  1.4334794525373162e+01  4.6126018358920629e+00
-   23  5.4068708057498780e+00  8.7086355398483786e+00  5.0428988259149952e+00
+   23  1.2186089465780945e+01  1.7244721839632629e+01  9.5576981317190555e+00
-   24  5.4312833896029256e+00  1.2571294549302225e+01  2.7852213701107713e+00
+   24  1.0897425861494327e+01  2.3976298951767617e+01  4.9122971612335498e+00
-   25  8.1530954705085517e+00  6.3515410254013185e+00  1.3439303825948702e+01
+   25  8.3013519437446277e+00  6.8615424458832095e+00  1.4387020043871930e+01
-   26  5.7966900211547721e+00  1.1833237493134883e+01  5.3217633843164807e+00
+   26  7.9190134672232464e+00  1.1008097771684993e+01  4.2260751532564766e+00
-   27  2.3267888779838575e+01  1.4309269348619916e+01  7.8963242010371877e+00
+   27  1.0140596263925879e+01  7.2384335412784822e+00  3.6125947977819792e+00
-   28  1.1260947273678511e+01  1.0982376414198882e+01  5.4781815763630859e-01
+   28  1.0061473504623541e+01  1.0206298016734518e+01 -6.9763989742332866e-01
-   29  1.8364371291956008e+01  1.8114567435533047e+01  4.7963836742107802e+00
+   29  9.4569313923992748e+00  8.4765587061879994e+00  1.6678022166610487e+00
-   30  8.4699088067619392e+00  1.1831148231360789e+01  6.1292915173424580e+00
+   30  8.6415508867023654e+00  1.2477777382799188e+01  6.3490707219260658e+00
-   31  1.3574908849755397e+01  8.7336218936043508e+00  4.8188371166218111e+00
+   31  2.5933200696819274e+01  1.6946123403822579e+01  1.0194263675197316e+01
-   32  1.3385387163964113e+01  1.2337118159363795e+01 -1.1407524184510009e+00
+   32  2.6114157292809860e+01  2.5408106247225142e+01 -2.6999701849684041e+00
-   33  1.4431168712277392e+01  1.4323208687692121e+01  7.3414504006410386e+00
+   33  1.4163537619788164e+01  1.5180956126291086e+01  7.3653766833181988e+00
-   34  1.3969041828620703e+01  3.0496943860655836e+00  1.1438260036991002e+01
+   34  2.6549111555645236e+01  4.5882014561684237e+00  2.2020168585514966e+01
-   35  2.8274003881940502e+00  1.3310589799922836e+01  1.0934862963723306e+01
+   35  4.1437474018711473e+00  2.8141148617219841e+01  2.3317758615943074e+01
-   36  4.1227887871968436e+00  5.0496895120609047e+00  5.0760680028349290e+00
+   36  6.3780307852802602e+00  7.7575114329005714e+00  1.1931073654499789e+01
-   37  1.0778839329208072e+00  1.7887023254017091e+00  1.9429711913612689e+01
+   37 -7.6957279486941899e-01 -1.9158940572506108e-01  1.0356339737780438e+01
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 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
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+   63  1.1525459497454007e+01  1.0665112823456411e+01  1.3330921215751877e+01
-   64  1.2463117502673011e+01  1.2184605937034160e+01  8.7354457321354815e+00
+   64  1.2368817110068770e+01  1.2672220208335444e+01  9.1811585459310798e+00
 ...

unittest/force-styles/tests/kspace-scafacos_p2nfft.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 28 Jul 2021
+lammps_version: 2 Apr 2025
-date_generated: Thu Jul 29 13:45:55 2021
+date_generated: Fri Apr 25 19:55:01 2025
 epsilon: 7.5e-14
 skip_tests: extract gpu intel omp opt single
 prerequisites: ! |
@@ -21,7 +21,7 @@ pre_commands: ! |
   displace_atoms  all random 0.1 0.1 0.1 623426
   mass            1 28.0
   mass            2 16.0
-  set type 1 type/fraction 2 0.666667 998877
+  set type 1 type/ratio 2 0.666667 998877
   set type 1 charge  0.8
   set type 2 charge  0.4
   velocity all create 100 4534624 loop geom
@@ -39,137 +39,137 @@ init_coul: 0
 init_stress: ! |2-
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 init_forces: ! |2
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