Merge remote-tracking branch 'origin/master' into refactor-reading

cmake/Modules/Documentation.cmake

@@ -29,8 +29,8 @@ if(BUILD_DOC)
     OUTPUT requirements.txt
     DEPENDS docenv
     COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt
-    COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade
     COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
+    COMMAND ${DOCENV_BINARY_DIR}/pip install --use-feature=2020-resolver -r requirements.txt --upgrade
   )
 
   # download mathjax distribution and unpack to folder "mathjax"

doc/Makefile

@@ -194,7 +194,7 @@ $(VENV):
 		$(VIRTUALENV) -p $(PYTHON) $(VENV); \
 		. $(VENV)/bin/activate; \
 		pip install --upgrade pip; \
-		pip install -r requirements.txt; \
+		pip install --use-feature=2020-resolver -r requirements.txt; \
 		deactivate;\
 	)
 

doc/src/Build_development.rst

@@ -159,8 +159,8 @@ A test run is then a a collection multiple individual test runs each
 with many comparisons to reference results based on template input
 files, individual command settings, relative error margins, and
 reference data stored in a YAML format file with ``.yaml``
-suffix. Currently the programs ``pair_style``, ``bond_style``, and
+suffix. Currently the programs ``test_pair_style``, ``test_bond_style``, and
-``angle_style`` are implemented.  They will compare forces, energies and
+``test_angle_style`` are implemented.  They will compare forces, energies and
 (global) stress for all atoms after a ``run 0`` calculation and after a
 few steps of MD with :doc:`fix nve <fix_nve>`, each in multiple variants
 with different settings and also for multiple accelerated styles. If a
@@ -172,7 +172,7 @@ Below is an example command and output:
 
 .. parsed-literal::
 
-   [tests]$ pair_style mol-pair-lj_cut.yaml
+   [tests]$ test_pair_style mol-pair-lj_cut.yaml
    [==========] Running 6 tests from 1 test suite.
    [----------] Global test environment set-up.
    [----------] 6 tests from PairStyle
@@ -259,13 +259,61 @@ and working.
      of mis-compiled code (or an undesired large loss of precision due
      to significant reordering of operations and thus less error cancellation).
 
+Unit tests for timestepping related fixes
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+A substantial subset of :doc:`fix styles <fix>` are invoked regularly
+during MD timestepping and manipulate per-atom properties like
+positions, velocities, and forces.  For those fix styles, testing can be
+done in a very similar fashion as for force fields and thus there is a
+test program `test_fix_timestep` that shares a lot of code, properties,
+and command line flags with the force field style testers described in
+the previous section.
+
+This tester will set up a small molecular system run with verlet run
+style for 4 MD steps, then write a binary restart and continue for
+another 4 MD steps. At this point coordinates and velocities are
+recorded and compared to reference data. Then the system is cleared,
+restarted and running the second 4 MD steps again and the data is
+compared to the same reference. That is followed by another restart
+after which per atom type masses are replaced with per-atom masses and
+the second 4 MD steps are repeated again and compared to the same
+reference.  Also global scalar and vector data of the fix is recorded
+and compared.  If the fix is a thermostat and thus the internal property
+``t_target`` can be extracted, then this is compared to the reference
+data.  The tests are repeated with the respa run style.
+
+If the fix has a multi-threaded version in the USER-OMP package, then
+the entire set of tests is repeated for that version as well.
+
+For this to work, some additional conditions have to be met by the
+YAML format test inputs.
+
+- The fix to be tested (and only this fix), should be listed in the
+  ``prerequisites:`` section
+- The fix to be tested must be specified in the ``post_commands:``
+  section with the fix-ID ``test``.  This section may contain other
+  commands and other fixes (e.g. an instance of fix nve for testing
+  a thermostat or force manipulation fix)
+- For fixes that can tally contributions to the global virial, the
+  line ``fix_modify test virial yes`` should be included in the
+  ``post_commands:`` section of the test input.
+- For thermostat fixes the target temperature should be ramped from
+  an arbitrary value (e.g. 50K) to a pre-defined target temperature
+  entered as ``${t_target}``.
+- For fixes that have thermostatting support included, but do not
+  have it enabled in the input (e.g. fix rigid with default settings),
+  the ``post_commands:`` section should contain the line
+  ``variable t_target delete`` to disable the target temperature ramp
+  check to avoid false positives.
+
 Use custom linker for faster link times when ENABLE_TESTING is active
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
 When compiling LAMMPS with enabled tests, most test executables will
-need to be linked against the LAMMPS library.  Since this can be a
+need to be linked against the LAMMPS library.  Since this can be a very
-large with many C++ objects when many packages are enabled, link times
+large library with many C++ objects when many packages are enabled, link
-can become very long on machines that use the GNU BFD linker (e.g.
+times can become very long on machines that use the GNU BFD linker (e.g.
 Linux systems).  Alternatives like the ``lld`` linker of the LLVM project
 or the ``gold`` linker available with GNU binutils can speed up this step
 substantially. CMake will by default test if any of the two can be

doc/src/Commands_bond.rst

@@ -46,6 +46,7 @@ OPT.
    * :doc:`oxdna2/fene <bond_oxdna>`
    * :doc:`oxrna2/fene <bond_oxdna>`
    * :doc:`quartic (o) <bond_quartic>`
+   * :doc:`special <bond_special>`
    * :doc:`table (o) <bond_table>`
 
 .. _angle:

doc/src/bond_none.rst

@@ -13,7 +13,7 @@ Syntax
 Examples
 """"""""
 
-.. code-blocK:: LAMMPS
+.. code-block:: LAMMPS
 
    bond_style none
 

doc/src/bond_special.rst

@@ -0,0 +1,106 @@
+.. index:: bond_style special
+
+bond_style special command
+=================================
+
+Syntax
+""""""
+
+
+.. code-block:: LAMMPS
+
+   bond_style special
+
+Examples
+""""""""
+
+
+.. code-block:: LAMMPS
+
+   bond_style special
+   bond_coeff 0.5 0.5
+
+Description
+"""""""""""
+
+The *special* bond style can be used to create conceptual bonds which
+effectively impose weightings on the pairwise Lennard Jones and/or
+Coulombic interactions between selected pairs of particles in the
+system.  The form of the pairwise interaction will be whatever is
+computed by the :doc:`pair_style <pair_style>` command defined for the
+system; this command defines the weightings for its two terms.
+
+This command can thus be useful to apply weightings that cannot be
+handled by the :doc:`special_bonds <special_bonds>` command, such as
+on 1-5 or 1-6 interactions.  Or it can be used to add pairwise forces
+between one or more pairs of atoms that otherwise would not be include
+in the :doc:`pair_style <pair_style>` computation.
+
+The potential for this bond style has the form
+
+.. math::
+
+   E =  w_{LJ} E_{LJ} + w_{Coul} E_{Coul}
+
+The following coefficients must be defined for each bond type via the
+:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data <read_data>`
+or :doc:`read_restart <read_restart>` commands:
+
+* :math:`w_{LJ}` weight (0.0 to 1.0) on pairwise Lennard-Jones interactions
+
+* :math:`w_{Coul}` weight (0.0 to 1.0) on pairwise Coulombic interactions
+
+----------
+
+Normally this bond style should be used in conjunction with one (or
+more) other bond styles which compute forces between atoms directly
+bonded to each other in a molecule.  This means the :doc:`bond_style
+hybrid <bond_hybrid>` command should be used with bond_style special
+as one of its sub-styles.
+
+Note that the same as for any other bond style, pairs of bonded atoms
+must be enumerated in the data file read by the :doc:`read_data
+<read_data>` command.  Thus if this command is used to weight all 1-5
+interactions in the system, all the 1-5 pairs of atoms must be listed
+in the "Bonds" section of the data file.
+
+This bond style imposes strict requirements on settings made with the
+:doc:`special_bonds <special_bonds>` command.  These requirements
+ensure that the new bonds created by this style do not create spurious
+1-2, 1-3, or 1-4 interactions within the molecular topology.
+
+Specifically 1-2 interactions must have weights of zero, 1-3
+interactions must either have weights of unity or :doc:`special_bonds
+angle yes <special_bonds>` must be used, and 1-4 interactions must
+have weights of unity or :doc:`special_bonds dihedral yes <special_bonds>` 
+must be used.
+
+If this command is used to create bonded interactions between
+particles that are further apart than usual (e.g. 1-5 or 1-6
+interactions), this style may require an increase in the communication
+cutoff via the :doc:`comm_modify cutoff <comm_modify>` command.  If
+LAMMPS cannot find a partner atom in a bond, an error will be issued.
+
+Restrictions
+""""""""""""
+
+This bond style can only be used if LAMMPS was built with the
+USER-MISC package.  See the :doc:`Build package <Build_package>` doc
+page for more info.
+
+This bond style requires the use of a :doc:`pair_style <pair_style>` which
+computes a pairwise additive interaction and provides the ability to
+compute interactions for individual pairs of atoms.  Manybody potentials
+are not compatible in general, but also some other pair styles are missing
+the required functionality and thus will cause an error.
+
+This command is not compatible with long-range Coulombic interactions. If a 
+`kspace_style <kspace_style>` is declared, an error will be issued.
+
+Related commands
+""""""""""""""""
+
+:doc:`bond_coeff <bond_coeff>`, :doc:`special_bonds <special_bonds>`
+
+**Default:** none

doc/src/fix_temp_berendsen.rst

@@ -119,7 +119,11 @@ thermal degrees of freedom, and the bias is added back in.
 
 **Restart, fix_modify, output, run start/stop, minimize info:**
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+This fix writes the cumulative global energy change to
+:doc:`binary restart files <restart>`.  See the
+:doc:`read_restart <read_restart>` command for info on how to
+re-specify a fix in an input script that reads a restart file,
+so that the fix continues in an uninterrupted fashion.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
 fix.  You can use it to assign a temperature :doc:`compute <compute>`

doc/src/fix_temp_csvr.rst

@@ -127,6 +127,14 @@ thermal degrees of freedom, and the bias is added back in.
 
 **Restart, fix_modify, output, run start/stop, minimize info:**
 
+These fixes write the cumulative global energy change and the
+random number generator states to :doc:`binary restart files <restart>`.
+See the :doc:`read_restart <read_restart>` command for info on how to
+re-specify a fix in an input script that reads a restart file,
+so that the selected fix continues in an uninterrupted fashion.  The
+random number generator state can only be restored when the number
+of processors remains unchanged from what is recorded in the restart file.
+
 No information about these fixes are written to :doc:`binary restart files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *temp* option is supported by these

doc/src/lattice.rst

@@ -260,12 +260,8 @@ of Aidan Thompson), with its 8 atom unit cell.
    variable b equal  $a*sqrt(3.0)
    variable c equal  $a*sqrt(8.0/3.0)
 
-   variable 1_3 equal 1.0/3.0
+   variable third equal 1.0/3.0
-   variable 2_3 equal 2.0/3.0
+   variable five6 equal 5.0/6.0
-   variable 1_6 equal 1.0/6.0
-   variable 5_6 equal 5.0/6.0
-   variable 1_12 equal 1.0/12.0
-   variable 5_12 equal 5.0/12.0
 
    lattice custom    1.0     &
            a1      $a       0.0     0.0     &
@@ -273,12 +269,12 @@ of Aidan Thompson), with its 8 atom unit cell.
            a3      0.0      0.0     $c      &
            basis   0.0      0.0     0.0     &
            basis   0.5      0.5     0.0     &
-           basis   ${1_3}  0.0     0.5     &
+           basis   ${third} 0.0     0.5     &
-           basis   ${5_6}  0.5     0.5     &
+           basis   ${five6} 0.5     0.5     &
            basis   0.0      0.0     0.625   &
            basis   0.5      0.5     0.625   &
-           basis   ${1_3}  0.0     0.125   &
+           basis   ${third} 0.0     0.125   &
-           basis   ${5_6}  0.5     0.125
+           basis   ${five6} 0.5     0.125
 
    region myreg block 0 1 0 1 0 1
    create_box      2 myreg

doc/src/pair_fep_soft.rst

@@ -161,11 +161,11 @@ Examples
 
    pair_style coul/long/soft 1.0 10.0 9.5
    pair_coeff * * 1.0
-   pair_coeff 1 1 1.0 9.5
+   pair_coeff 1 1 1.0
 
    pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
    pair_coeff * * 1.0
-   pair_coeff 1 1 1.0 9.5
+   pair_coeff 1 1 1.0
 
    pair_style morse/soft 4 0.9 10.0
    pair_coeff * * 100.0 2.0 1.5 1.0
@@ -284,7 +284,9 @@ core.  Hence, if used by themselves, there will be no repulsion to keep two
 oppositely charged particles from overlapping each other. In this case, if
 :math:`\lambda = 1`, a singularity may occur.  These sub-styles are suitable to
 represent charges embedded in the Lennard-Jones radius of another site (for
-example hydrogen atoms in several water models).
+example hydrogen atoms in several water models). The :math:`\lambda` must
+be defined for each pair, and *coul/cut/soft* can accept an optional cutoff as
+the second coefficient.
 
 .. note::
 

doc/src/pair_meam_spline.rst

@@ -16,7 +16,7 @@ Syntax
 Examples
 """"""""
 
-.. code:: LAMMPS
+.. code-block:: LAMMPS
 
    pair_style meam/spline
    pair_coeff * * Ti.meam.spline Ti

doc/src/pair_table.rst

@@ -60,7 +60,7 @@ For the *linear* style, the distance *R* is used to find the 2
 surrounding table values from which an energy or force is computed by
 linear interpolation.
 
-For the *spline* style, a cubic spline coefficients are computed and
+For the *spline* style, cubic spline coefficients are computed and
 stored for each of the *N* values in the table, one set of splines for
 energy, another for force.  Note that these splines are different than
 the ones used to pre-compute the *N* values.  Those splines were fit

src/KSPACE/pair_lj_charmm_coul_long.cpp

@@ -689,7 +689,7 @@ void PairLJCharmmCoulLong::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -718,7 +718,7 @@ void PairLJCharmmCoulLong::init_style()
 
   // set & error check interior rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0) {
     cut_respa = ((Respa *) update->integrate)->cutoff;
     cut_in_off = cut_respa[0];

src/KSPACE/pair_lj_cut_coul_long.cpp

@@ -545,10 +545,7 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
             }
           } else forcecoul = 0.0;
 
-          if (rsq <= cut_in_off_sq) {
+          if (rsq < cut_ljsq[itype][jtype]) {
-            r6inv = r2inv*r2inv*r2inv;
-            forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
-          } else if (rsq <= cut_in_on_sq) {
             r6inv = r2inv*r2inv*r2inv;
             forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
           }
@@ -659,7 +656,7 @@ void PairLJCutCoulLong::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -676,7 +673,7 @@ void PairLJCutCoulLong::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = NULL;

src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp

@@ -691,38 +691,20 @@ void PairLJCharmmCoulLongSoft::init_style()
   // request regular or rRESPA neighbor lists
 
   int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
   int respa = 0;
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
   }
 
-  } else irequest = neighbor->request(this,instance_me);
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+   neighbor->requests[irequest]->respaouter = 1;
+   neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   // require cut_lj_inner < cut_lj
 
@@ -739,7 +721,7 @@ void PairLJCharmmCoulLongSoft::init_style()
 
   // set & error check interior rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0) {
     cut_respa = ((Respa *) update->integrate)->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])

src/USER-FEP/pair_lj_cut_coul_long_soft.cpp

@@ -634,44 +634,26 @@ void PairLJCutCoulLongSoft::init_style()
   // request regular or rRESPA neighbor lists
 
   int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
   int respa = 0;
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
   }
 
-  } else irequest = neighbor->request(this,instance_me);
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   cut_coulsq = cut_coul * cut_coul;
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = NULL;

src/USER-FEP/pair_lj_cut_soft.cpp

@@ -512,46 +512,27 @@ void PairLJCutSoft::init_style()
   // request regular or rRESPA neighbor lists
 
   int irequest;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
   int respa = 0;
+
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-
-    if (respa == 0) irequest = neighbor->request(this,instance_me);
-    else if (respa == 1) {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
-    } else {
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 1;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respainner = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 2;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respamiddle = 1;
-      irequest = neighbor->request(this,instance_me);
-      neighbor->requests[irequest]->id = 3;
-      neighbor->requests[irequest]->half = 0;
-      neighbor->requests[irequest]->respaouter = 1;
   }
 
-  } else irequest = neighbor->request(this,instance_me);
+  irequest = neighbor->request(this,instance_me);
+
+  if (respa >= 1) {
+    neighbor->requests[irequest]->respaouter = 1;
+    neighbor->requests[irequest]->respainner = 1;
+  }
+  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = NULL;
-
 }
 
 /* ----------------------------------------------------------------------

src/USER-FEP/pair_morse_soft.cpp

@@ -333,6 +333,37 @@ void PairMorseSoft::read_restart(FILE *fp)
   }
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMorseSoft::write_restart_settings(FILE *fp)
+{
+  fwrite(&nlambda,sizeof(double),1,fp);
+  fwrite(&shift_range,sizeof(double),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMorseSoft::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error);
+    utils::sfread(FLERR,&shift_range,sizeof(double),1,fp,NULL,error);
+    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
+    utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
+  }
+  MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&shift_range,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+}
+
 
 /* ----------------------------------------------------------------------
    proc 0 writes to data file

src/USER-FEP/pair_morse_soft.h

@@ -38,6 +38,8 @@ class PairMorseSoft : public PairMorse {
   virtual double init_one(int, int);
   virtual void write_restart(FILE *);
   virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
 
   void write_data(FILE *);
   void write_data_all(FILE *);

src/USER-MISC/README

@@ -26,6 +26,7 @@ angle_style dipole, Mario Orsi, orsimario at gmail.com, 10 Jan 12
 angle_style quartic, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12
 bond_style harmonic/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
 bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
+bond_style special, David Nicholson, davidanich at gmail.com, 31 Jan 2020
 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017

src/USER-MISC/bond_special.cpp

@@ -0,0 +1,222 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing Author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "bond_special.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondSpecial::BondSpecial(LAMMPS *lmp) : Bond(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+BondSpecial::~BondSpecial()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(factor_lj);
+    memory->destroy(factor_coul);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondSpecial::init_style()
+{
+  if (force->pair == NULL) error->all(FLERR,"No pair style defined");
+  else if ((force->pair->single_enable == 0) || force->pair->manybody_flag)
+    error->all(FLERR,"Pair style does not support bond style special");
+
+  if (force->special_lj[1] != 0.0 || force->special_coul[1] != 0)
+    error->all(FLERR,"Invalid 1-2 setting for bond style special.");
+
+  if (force->special_angle != 1 && (force->special_lj[2] != 1.0 ||
+                                    force->special_coul[2] != 1.0))
+    error->all(FLERR,"Invalid 1-3 setting for bond style special.");
+
+  if (force->special_dihedral != 1 && (force->special_lj[3] != 1.0 ||
+                                       force->special_coul[3] != 1.0))
+    error->all(FLERR,"Invalid 1-4 setting for bond style special.");
+
+  if (force->kspace != NULL)
+    error->all(FLERR,"Bond style special is not compatible with long range "
+        "Coulombic interactions");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondSpecial::compute(int eflag, int vflag)
+{
+  int i1,i2,i1type,i2type,n,type;
+  double delx,dely,delz,ebond,fbond;
+  double rsq;
+
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  for (n = 0; n < nbondlist; n++) {
+    i1 = bondlist[n][0];
+    i2 = bondlist[n][1];
+    type = bondlist[n][2];
+
+    i1type = atom->type[i1];
+    i2type = atom->type[i2];
+
+    delx = x[i1][0] - x[i2][0];
+    dely = x[i1][1] - x[i2][1];
+    delz = x[i1][2] - x[i2][2];
+
+    rsq = delx*delx + dely*dely + delz*delz;
+
+    ebond = force->pair->single(i1,i2,i1type,i2type,rsq,factor_lj[type],
+        factor_coul[type],fbond);
+
+    // apply force to each of 2 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += delx*fbond;
+      f[i1][1] += dely*fbond;
+      f[i1][2] += delz*fbond;
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= delx*fbond;
+      f[i2][1] -= dely*fbond;
+      f[i2][2] -= delz*fbond;
+    }
+
+    if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondSpecial::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memory->create(factor_lj,n+1,"bond:factor_lj");
+  memory->create(factor_coul,n+1,"bond:factor_coul");
+
+  memory->create(setflag,n+1,"bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondSpecial::coeff(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Incorrect args for bond coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
+
+  double factor_lj_one = force->numeric(FLERR,arg[1]);
+  double factor_coul_one = force->numeric(FLERR,arg[2]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    factor_lj[i] = factor_lj_one;
+    factor_coul[i] = factor_coul_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   return an equilbrium bond length
+------------------------------------------------------------------------- */
+
+double BondSpecial::equilibrium_distance(int i)
+{
+  return 0.;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void BondSpecial::write_restart(FILE *fp)
+{
+  fwrite(&factor_lj[1],sizeof(double),atom->nbondtypes,fp);
+  fwrite(&factor_coul[1],sizeof(double),atom->nbondtypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void BondSpecial::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    fread(&factor_lj[1],sizeof(double),atom->nbondtypes,fp);
+    fread(&factor_coul[1],sizeof(double),atom->nbondtypes,fp);
+  }
+  MPI_Bcast(&factor_lj[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&factor_coul[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondSpecial::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g %g\n",i,factor_lj[i],factor_coul[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondSpecial::single(int type, double rsq, int i, int j,
+                        double &fforce)
+{
+  int itype = atom->type[i];
+  int jtype = atom->type[j];
+  double ebond;
+  ebond = force->pair->single(i,j,itype,jtype,rsq,factor_lj[type],
+      factor_coul[type],fforce);
+  return ebond;
+}
+
+

src/USER-MISC/bond_special.h

@@ -0,0 +1,78 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Contributing Author: David Nicholson (MIT)
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(special,BondSpecial)
+
+#else
+
+#ifndef LMP_BOND_SPECIAL_H
+#define LMP_BOND_SPECIAL_H
+
+#include <cstdio>
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondSpecial: public Bond {
+ public:
+  BondSpecial(class LAMMPS *);
+  virtual ~BondSpecial();
+  void init_style();
+  void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_distance(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+  double single(int, double, int, int, double &);
+
+ protected:
+  double *factor_lj,*factor_coul;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Invalid 1-2 setting for bond style special.
+
+Bond style special must be used with zero factors for 1-2 special bonds.
+
+E: Invalid 1-3 setting for bond style special.
+
+Bond style special must be used with 1.0 factors for 1-3 special bonds or the
+angle keyword set to yes.
+
+E: Invalid 1-4 setting for bond style special.
+
+Bond style special must be used with 1.0 factors for 1-4 special bonds or the
+dihedral keyword set to yes.
+
+E: Bond style special is not compatible with long range Coulombic interactions.
+
+Self-explanatory.
+
+*/

src/USER-MISC/pair_e3b.cpp

@@ -382,8 +382,6 @@ void PairE3B::settings(int narg, char **arg)
 {
   if (narg != 1) error->all(FLERR,"Illegal pair_style command");
   typeO=force->inumeric(FLERR,arg[0]);
-  if (typeO<1 || typeO>atom->ntypes)
-    error->all(FLERR,"Invalid Otype: out of bounds");
 }
 
 /* ----------------------------------------------------------------------
@@ -477,6 +475,8 @@ void PairE3B::init_style()
     error->all(FLERR,"Pair style E3B requires atom IDs");
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style E3B requires newton pair on");
+  if (typeO<1 || typeO>atom->ntypes)
+    error->all(FLERR,"Invalid Otype: out of bounds");
 
   // need a half neighbor list
   neighbor->request(this,instance_me);

src/USER-MISC/pair_edip.cpp

@@ -51,7 +51,13 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairEDIP::PairEDIP(LAMMPS *lmp) : Pair(lmp)
+PairEDIP::PairEDIP(LAMMPS *lmp) :
+  Pair(lmp), preInvR_ij(NULL), preExp3B_ij(NULL), preExp3BDerived_ij(NULL),
+  preExp2B_ij(NULL), preExp2BDerived_ij(NULL), prePow2B_ij(NULL),
+  preForceCoord(NULL), cutoffFunction(NULL), cutoffFunctionDerived(NULL),
+  pow2B(NULL), exp2B(NULL), exp3B(NULL),  qFunctionGrid(NULL),
+  expMinusBetaZeta_iZeta_iGrid(NULL), tauFunctionGrid(NULL),
+  tauFunctionDerivedGrid(NULL)
 {
   single_enable = 0;
   restartinfo = 0;
@@ -503,6 +509,8 @@ void PairEDIP::allocateGrids(void)
   double maxArgumentExpMinusBetaZeta_iZeta_i;
   double const leftLimitToZero = -DBL_MIN * 1000.0;
 
+  deallocateGrids();
+
   // tauFunctionGrid
 
   maxArgumentTauFunctionGrid = leadDimInteractionList;
@@ -561,6 +569,7 @@ void PairEDIP::allocatePreLoops(void)
 {
   int nthreads = comm->nthreads;
 
+  deallocatePreLoops();
   memory->create(preInvR_ij,nthreads*leadDimInteractionList,"edip:preInvR_ij");
   memory->create(preExp3B_ij,nthreads*leadDimInteractionList,"edip:preExp3B_ij");
   memory->create(preExp3BDerived_ij,nthreads*leadDimInteractionList,

src/USER-MISC/pair_lennard_mdf.cpp

@@ -226,8 +226,8 @@ void PairLennardMDF::coeff(int narg, char **arg)
     cut_inner_one = force->numeric(FLERR,arg[4]);
     cut_one = force->numeric(FLERR,arg[5]);
   }
-  if (cut_inner_global <= 0.0 || cut_inner_global > cut_global)
+  if (cut_inner_one <= 0.0 || cut_inner_one > cut_one)
-    error->all(FLERR,"Illegal pair_style command");
+    error->all(FLERR,"Illegal pair_coeff command");
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
@@ -328,6 +328,8 @@ void PairLennardMDF::read_restart(FILE *fp)
 void PairLennardMDF::write_restart_settings(FILE *fp)
 {
   fwrite(&mix_flag,sizeof(int),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&cut_inner_global,sizeof(double),1,fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -339,8 +341,12 @@ void PairLennardMDF::read_restart_settings(FILE *fp)
   int me = comm->me;
   if (me == 0) {
     utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
+    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
+    utils::sfread(FLERR,&cut_inner_global,sizeof(double),1,fp,NULL,error);
   }
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_inner_global,1,MPI_DOUBLE,0,world);
 }
 
 /* ----------------------------------------------------------------------

src/USER-MISC/pair_lj_expand_coul_long.cpp

@@ -53,6 +53,7 @@ PairLJExpandCoulLong::PairLJExpandCoulLong(LAMMPS *lmp) : Pair(lmp)
   writedata = 1;
   ftable = NULL;
   qdist = 0.0;
+  cut_respa = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -167,7 +168,7 @@ void PairLJExpandCoulLong::compute(int eflag, int vflag)
           rshift2inv = 1.0/rshiftsq;
           r6inv = rshift2inv*rshift2inv*rshift2inv;
           forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
-          forcelj = factor_lj*forcelj/rshift/r;
+          forcelj *= factor_lj/rshift/r;
         } else forcelj = 0.0;
 
         fpair = forcecoul*r2inv + forcelj;
@@ -276,7 +277,7 @@ void PairLJExpandCoulLong::compute_inner()
           rshift2inv = 1.0/rshiftsq;
           r6inv = rshift2inv*rshift2inv*rshift2inv;
           forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
-          forcelj = factor_lj*forcelj/rshift/r;
+          forcelj *= factor_lj/rshift/r;
         } else forcelj = 0.0;
 
         fpair = forcecoul*r2inv + forcelj;
@@ -371,7 +372,7 @@ void PairLJExpandCoulLong::compute_middle()
           rshift2inv = 1.0/rshiftsq;
           r6inv = rshift2inv*rshift2inv*rshift2inv;
           forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
-          forcelj = factor_lj*forcelj/rshift/r;
+          forcelj *= factor_lj/rshift/r;
         } else forcelj = 0.0;
 
         fpair = forcecoul*r2inv + forcelj;
@@ -506,7 +507,7 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
           rshift2inv = 1.0/rshiftsq;
           r6inv = rshift2inv*rshift2inv*rshift2inv;
           forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
-          forcelj = factor_lj*forcelj/rshift/r;
+          forcelj *= factor_lj/rshift/r;
           if (rsq < cut_in_on_sq) {
             rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
             forcelj *= rsw*rsw*(3.0 - 2.0*rsw);
@@ -524,6 +525,7 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
           f[j][2] -= delz*fpair;
         }
 
+        if (evflag) ecoul = evdwl = 0.0;
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq) {
@@ -538,14 +540,18 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
                 ecoul -= (1.0-factor_coul)*prefactor;
               }
             }
-          } else ecoul = 0.0;
+          }
 
           if (rsq < cut_ljsq[itype][jtype]) {
-            r6inv = r2inv*r2inv*r2inv;
+            r = sqrt(rsq);
+            rshift = r - shift[itype][jtype];
+            rshiftsq = rshift*rshift;
+            rshift2inv = 1.0/rshiftsq;
+            r6inv = rshift2inv*rshift2inv*rshift2inv;
             evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
               offset[itype][jtype];
             evdwl *= factor_lj;
-          } else evdwl = 0.0;
+          }
         }
 
         if (vflag) {
@@ -564,15 +570,18 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
             }
           } else forcecoul = 0.0;
 
-          if (rsq <= cut_in_off_sq) {
+          if (rsq < cut_ljsq[itype][jtype]) {
-            r6inv = r2inv*r2inv*r2inv;
+            r = sqrt(rsq);
+            rshift = r - shift[itype][jtype];
+            rshiftsq = rshift*rshift;
+            rshift2inv = 1.0/rshiftsq;
+            r6inv = rshift2inv*rshift2inv*rshift2inv;
             forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
-          } else if (rsq <= cut_in_on_sq) {
+            forcelj *= factor_lj/rshift/r;
-            r6inv = r2inv*r2inv*r2inv;
+          } else forcelj = 0.0;
-            forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+
-          }
+          fpair = forcecoul*r2inv + forcelj;
-          fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+        } else fpair = 0.0;
-        }
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
                              evdwl,ecoul,fpair,delx,dely,delz);
@@ -946,11 +955,16 @@ double PairLJExpandCoulLong::single(int i, int j, int itype, int jtype,
   } else forcecoul = 0.0;
 
   if (rsq < cut_ljsq[itype][jtype]) {
-    r6inv = r2inv*r2inv*r2inv;
+    r = sqrt(rsq);
+    double rshift = r - shift[itype][jtype];
+    double rshiftsq = rshift*rshift;
+    double rshift2inv = 1.0/rshiftsq;
+    r6inv = rshift2inv*rshift2inv*rshift2inv;
     forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+    forcelj *= factor_lj/rshift/r;
   } else forcelj = 0.0;
 
-  fforce = (forcecoul + factor_lj*forcelj) * r2inv;
+  fforce = forcecoul*r2inv + forcelj;
 
   double eng = 0.0;
   if (rsq < cut_coulsq) {

src/USER-MISC/pair_meam_spline.cpp

@@ -57,6 +57,7 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp)
 
   nelements = 0;
   elements = NULL;
+  map = NULL;
 
   Uprime_values = NULL;
   nmax = 0;
@@ -65,6 +66,14 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp)
 
   comm_forward = 1;
   comm_reverse = 0;
+
+  phis = NULL;
+  Us = NULL;
+  rhos = NULL;
+  fs = NULL;
+  gs = NULL;
+
+  zero_atom_energies = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -332,6 +341,8 @@ void PairMEAMSpline::allocate()
   allocated = 1;
   int n = nelements;
 
+  memory->destroy(setflag);
+  memory->destroy(cutsq);
   memory->create(setflag,n+1,n+1,"pair:setflag");
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
 
@@ -339,14 +350,21 @@ void PairMEAMSpline::allocate()
   //Change the functional form
   //f_ij->f_i
   //g_i(cos\theta_ijk)->g_jk(cos\theta_ijk)
+  delete[] phis;
+  delete[] Us;
+  delete[] rhos;
+  delete[] fs;
+  delete[] gs;
   phis = new SplineFunction[nmultichoose2];
   Us = new SplineFunction[n];
   rhos = new SplineFunction[n];
   fs = new SplineFunction[n];
   gs = new SplineFunction[nmultichoose2];
 
+  delete[] zero_atom_energies;
   zero_atom_energies = new double[n];
 
+  delete[] map;
   map = new int[n+1];
   for (int i=0; i <= n; ++i) map[i] = -1;
 }
@@ -470,6 +488,9 @@ void PairMEAMSpline::read_file(const char* filename)
       if (nelements < 1)
         error->one(FLERR, "Invalid number of atomic species on"
                    " meam/spline line in potential file");
+      if (elements)
+        for (int i = 0; i < nelements; i++) delete [] elements[i];
+      delete [] elements;
       elements = new char*[nelements];
       for (int i=0; i<nelements; ++i) {
         ptr = strtok(NULL," \t\n\r\f");

src/USER-MISC/pair_morse_smooth_linear.cpp

@@ -201,14 +201,6 @@ void PairMorseSmoothLinear::coeff(int narg, char **arg)
       alpha[i][j] = alpha_one;
       r0[i][j] = r0_one;
       cut[i][j] = cut_one;
-
-      morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
-
-      double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
-
-      offset[i][j]        = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
-      der_at_cutoff[i][j] = -2.0*alpha[i][j]*d0[i][j] * (exp(2.0*alpha_dr) - exp(alpha_dr));
-
       setflag[i][j] = 1;
       count++;
     }
@@ -227,6 +219,9 @@ double PairMorseSmoothLinear::init_one(int i, int j)
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
   morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
+  double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
+  offset[i][j]        = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
+  der_at_cutoff[i][j] = -2.0*alpha[i][j]*d0[i][j] * (exp(2.0*alpha_dr) - exp(alpha_dr));
 
   d0[j][i] = d0[i][j];
   alpha[j][i] = alpha[i][j];

src/USER-OMP/pair_morse_smooth_linear_omp.cpp

@@ -35,8 +35,6 @@ PairMorseSmoothLinearOMP::PairMorseSmoothLinearOMP(LAMMPS *lmp) :
   respa_enable = 0;
 }
 
-
-
 /* ---------------------------------------------------------------------- */
 
 void PairMorseSmoothLinearOMP::compute(int eflag, int vflag)
@@ -76,8 +74,6 @@ void PairMorseSmoothLinearOMP::compute(int eflag, int vflag)
   } // end of omp parallel region
 }
 
-
-
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 void PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
 {
@@ -129,7 +125,7 @@ void PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
         dexp = exp(-alpha[itype][jtype] * dr);
 
         fpartial = morse1[itype][jtype] * (dexp*dexp - dexp) / r;
-        fpair = factor_lj * ( fpartial - der_at_cutoff[itype][jtype] / r);
+        fpair = factor_lj * ( fpartial + der_at_cutoff[itype][jtype] / r);
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;
@@ -143,7 +139,7 @@ void PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
         if (EFLAG) {
           evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
                   offset[itype][jtype];
-          evdwl += ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
+          evdwl -= ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
           evdwl *= factor_lj;
         }
 

src/create_atoms.cpp

@@ -71,6 +71,20 @@ void CreateAtoms::command(int narg, char **arg)
     error->all(FLERR,"Cannot create_atoms after "
                "reading restart file with per-atom info");
 
+  // check for compatible lattice
+
+  int latsty = domain->lattice->style;
+  if (domain->dimension == 2) {
+    if (latsty == Lattice::SC || latsty == Lattice::BCC
+        || latsty == Lattice::FCC || latsty == Lattice::HCP
+        || latsty == Lattice::DIAMOND)
+      error->all(FLERR,"Lattice style incompatible with simulation dimension");
+  } else {
+    if (latsty == Lattice::SQ ||latsty == Lattice::SQ2
+        || latsty == Lattice::HEX)
+      error->all(FLERR,"Lattice style incompatible with simulation dimension");
+  }
+
   // parse arguments
 
   if (narg < 2) error->all(FLERR,"Illegal create_atoms command");

src/fix_setforce.cpp

@@ -297,8 +297,14 @@ void FixSetForce::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   // set force to desired value on requested level, 0.0 on other levels
 
-  if (ilevel == ilevel_respa) post_force(vflag);
+  if (ilevel == 0) foriginal_saved[0] = foriginal_saved[1] = foriginal_saved[2] = 0.0;
-  else {
+
+  if (ilevel == ilevel_respa) {
+    post_force(vflag);
+    foriginal[0] += foriginal_saved[0];
+    foriginal[1] += foriginal_saved[1];
+    foriginal[2] += foriginal_saved[2];
+  } else {
     Region *region = NULL;
     if (iregion >= 0) {
       region = domain->regions[iregion];
@@ -313,6 +319,9 @@ void FixSetForce::post_force_respa(int vflag, int ilevel, int /*iloop*/)
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
         if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue;
+        foriginal_saved[0] += f[i][0];
+        foriginal_saved[1] += f[i][1];
+        foriginal_saved[2] += f[i][2];
         if (xstyle) f[i][0] = 0.0;
         if (ystyle) f[i][1] = 0.0;
         if (zstyle) f[i][2] = 0.0;

src/fix_setforce.h

@@ -45,7 +45,7 @@ class FixSetForce : public Fix {
   char *xstr,*ystr,*zstr;
   char *idregion;
   int xvar,yvar,zvar,xstyle,ystyle,zstyle;
-  double foriginal[3],foriginal_all[3];
+  double foriginal[3],foriginal_all[3],foriginal_saved[3];
   int force_flag;
   int nlevels_respa,ilevel_respa;
 

src/fix_temp_berendsen.cpp

@@ -43,6 +43,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
   // Berendsen thermostat should be applied every step
 
+  restart_global = 1;
   dynamic_group_allow = 1;
   nevery = 1;
   scalar_flag = 1;
@@ -241,6 +242,34 @@ double FixTempBerendsen::compute_scalar()
   return energy;
 }
 
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixTempBerendsen::write_restart(FILE *fp)
+{
+  int n = 0;
+  double list[1];
+  list[n++] = energy;
+
+  if (comm->me == 0) {
+    int size = n * sizeof(double);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(list,sizeof(double),n,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixTempBerendsen::restart(char *buf)
+{
+  double *list = (double *) buf;
+
+  energy = list[0];
+}
+
 /* ----------------------------------------------------------------------
    extract thermostat properties
 ------------------------------------------------------------------------- */

src/fix_temp_berendsen.h

@@ -34,6 +34,8 @@ class FixTempBerendsen : public Fix {
   int modify_param(int, char **);
   void reset_target(double);
   double compute_scalar();
+  void write_restart(FILE *);
+  void restart(char *buf);
   virtual void *extract(const char *, int &);
 
  private:

src/fix_temp_csld.cpp

@@ -49,6 +49,7 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
 
   // CSLD thermostat should be applied every step
 
+  restart_global = 1;
   nevery = 1;
   scalar_flag = 1;
   global_freq = nevery;
@@ -297,6 +298,46 @@ double FixTempCSLD::compute_scalar()
   return energy;
 }
 
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixTempCSLD::write_restart(FILE *fp)
+{
+  int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy
+  double *list;
+  if (comm->me == 0) list = new double[nsize];
+  list[0] = energy;
+  list[1] = comm->nprocs;
+  double state[103];
+  random->get_state(state);
+  MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world);
+
+  if (comm->me == 0) {
+    int size = nsize * sizeof(double);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(list,sizeof(double),nsize,fp);
+  }
+  if (comm->me == 0) delete[] list;
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixTempCSLD::restart(char *buf)
+{
+  double *list = (double *) buf;
+
+  energy = list[0];
+  int nprocs = (int) list[1];
+  if (nprocs != comm->nprocs) {
+    if (comm->me == 0)
+      error->warning(FLERR,"Different number of procs. Cannot restore RNG state.");
+  } else random->set_state(list+2+comm->me*103);
+}
+
 /* ----------------------------------------------------------------------
    extract thermostat properties
 ------------------------------------------------------------------------- */

src/fix_temp_csld.h

@@ -34,6 +34,8 @@ class FixTempCSLD : public Fix {
   int modify_param(int, char **);
   void reset_target(double);
   virtual double compute_scalar();
+  void write_restart(FILE *);
+  void restart(char *buf);
   virtual void *extract(const char *, int &);
 
  private:

src/fix_temp_csvr.cpp

@@ -126,6 +126,7 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
 
   // CSVR thermostat should be applied every step
 
+  restart_global = 1;
   nevery = 1;
   scalar_flag = 1;
   global_freq = nevery;
@@ -331,6 +332,45 @@ double FixTempCSVR::compute_scalar()
   return energy;
 }
 
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixTempCSVR::write_restart(FILE *fp)
+{
+  int nsize = (98+2+3)*comm->nprocs+2; // pRNG state per proc + nprocs + energy
+  double *list;
+  if (comm->me == 0) list = new double[nsize];
+  list[0] = energy;
+  list[1] = comm->nprocs;
+  double state[103];
+  random->get_state(state);
+  MPI_Gather(state,103,MPI_DOUBLE,list+2,103*comm->nprocs,MPI_DOUBLE,0,world);
+
+  if (comm->me == 0) {
+    int size = nsize * sizeof(double);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(list,sizeof(double),nsize,fp);
+  }
+  if (comm->me == 0) delete[] list;
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixTempCSVR::restart(char *buf)
+{
+  double *list = (double *) buf;
+
+  energy = list[0];
+  int nprocs = (int) list[1];
+  if (nprocs != comm->nprocs) {
+    if (comm->me == 0)
+      error->warning(FLERR,"Different number of procs. Cannot restore RNG state.");
+  } else random->set_state(list+2+comm->me*103);
+}
+
 /* ----------------------------------------------------------------------
    extract thermostat properties
 ------------------------------------------------------------------------- */

src/fix_temp_csvr.h

@@ -34,6 +34,8 @@ class FixTempCSVR : public Fix {
   int modify_param(int, char **);
   void reset_target(double);
   virtual double compute_scalar();
+  void write_restart(FILE *);
+  void restart(char *buf);
   virtual void *extract(const char *, int &);
 
  private:

src/lammps.cpp

@@ -854,9 +854,6 @@ void LAMMPS::destroy()
   delete neighbor;
   neighbor = NULL;
 
-  delete comm;
-  comm = NULL;
-
   delete force;
   force = NULL;
 
@@ -870,6 +867,10 @@ void LAMMPS::destroy()
                           //   since they delete fixes
   modify = NULL;
 
+  delete comm;            // comm must come after modify
+                          //   since fix destructors may access comm
+  comm = NULL;
+
   delete domain;          // domain must come after modify
                           //   since fix destructors access domain
   domain = NULL;

src/lattice.cpp

@@ -28,8 +28,6 @@ using namespace LAMMPS_NS;
 
 #define BIG 1.0e30
 
-enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};
-
 /* ---------------------------------------------------------------------- */
 
 Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)

src/lattice.h

@@ -20,6 +20,8 @@ namespace LAMMPS_NS {
 
 class Lattice : protected Pointers {
  public:
+  enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};
+
   int style;                           // NONE,SC,FCC,etc
   double xlattice,ylattice,zlattice;   // lattice scale factors in 3 dims
   double a1[3],a2[3],a3[3];            // edge vectors of unit cell

src/pair_lj_cut.cpp

@@ -484,7 +484,7 @@ void PairLJCut::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -499,7 +499,7 @@ void PairLJCut::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = NULL;

src/pair_table.cpp

@@ -458,25 +458,25 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
   }
 
   if (ferror)
-    error->warning(FLERR,fmt::format("{} of {} force values in table are "
+    error->warning(FLERR,fmt::format("{} of {} force values in table {} are "
                                      "inconsistent with -dE/dr.\n  Should "
                                      "only be flagged at inflection points",
-                                     ferror,tb->ninput));
+                                     ferror,tb->ninput,keyword));
 
   // warn if re-computed distance values differ from file values
 
   if (rerror)
-    error->warning(FLERR,fmt::format("{} of {} distance values in table with "
+    error->warning(FLERR,fmt::format("{} of {} distance values in table {} "
-                                     "relative error\n  over {} to "
+                                     "with relative error\n  over {} to "
                                      "re-computed values",
-                                     rerror,tb->ninput,EPSILONR));
+                                     rerror,tb->ninput,EPSILONR,keyword));
 
   // warn if data was read incompletely, e.g. columns were missing
 
   if (cerror)
-    error->warning(FLERR,fmt::format("{} of {} lines in table were "
+    error->warning(FLERR,fmt::format("{} of {} lines in table {} were "
                                      "incomplete\n  or could not be parsed "
-                                     "completely",cerror,tb->ninput));
+                                     "completely",cerror,tb->ninput,keyword));
 }
 
 /* ----------------------------------------------------------------------

src/random_mars.cpp

@@ -16,6 +16,7 @@
 
 #include "random_mars.h"
 #include <cmath>
+#include <cstring>
 #include "error.h"
 #include "math_const.h"
 
@@ -36,6 +37,7 @@ RanMars::RanMars(LAMMPS *lmp, int seed) : Pointers(lmp),
 
   save = 0;
   u = new double[97+1];
+  memset(u,0,98*sizeof(double));
 
   ij = (seed-1)/30082;
   kl = (seed-1) - 30082*ij;
@@ -181,7 +183,7 @@ double RanMars::besselexp(double theta, double alpha, double cp)
 void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next)
 {
   int mode,index,oldindex,newvalue,nflip,which,niter;
-  int active[2],first[2],last[2];
+  int active[2],first[2];
   int newactive[2],newfirst[2],newlast[2];
   bigint nmark,nflipall;
   bigint activeall[2],bsum[3],bsumall[3];
@@ -191,8 +193,6 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next)
   active[1] = 0;
   first[0] = 0;
   first[1] = -1;
-  last[0] = nmine-1;
-  last[1] = -1;
 
   bigint bnmine = nmine;
   bigint bnall;
@@ -266,8 +266,6 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next)
       active[1] = newactive[1];
       first[0] = newfirst[0];
       first[1] = newfirst[1];
-      last[0] = newlast[0];
-      last[1] = newlast[1];
     }
 
     // update nmark and activeall
@@ -291,3 +289,31 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next)
     //                          niter,nmark,nactiveall,thresh,nflipall);
   }
 }
+
+/* ----------------------------------------------------------------------
+   store state in buffer
+------------------------------------------------------------------------- */
+
+void RanMars::get_state(double *state)
+{
+  for (int i=0; i < 98; ++i) state[i] = u[i];
+  state[98] = i97;
+  state[99] = j97;
+  state[100]= c;
+  state[101]= cd;
+  state[102]= cm;
+}
+
+/* ----------------------------------------------------------------------
+   restore state from buffer
+------------------------------------------------------------------------- */
+
+void RanMars::set_state(double *state)
+{
+  for (int i=0; i < 98; ++i) u[i] = state[i];
+  i97 = state[98];
+  j97 = state[99];
+  c   = state[100];
+  cd  = state[101];
+  cm  = state[102];
+}

src/random_mars.h

@@ -28,6 +28,8 @@ class RanMars : protected Pointers {
   double rayleigh(double sigma);
   double besselexp(double theta, double alpha, double cp);
   void select_subset(bigint, int, int *, int *);
+  void get_state(double *);
+  void set_state(double *);
 
  private:
   int save;

src/velocity.cpp

@@ -67,7 +67,7 @@ void Velocity::command(int narg, char **arg)
 
   // check if velocities of atoms in rigid bodies are updated
 
-  if (modify->check_rigid_group_overlap(groupbit))
+  if (modify->check_rigid_group_overlap(groupbit) && (comm->me == 0))
     error->warning(FLERR,"Changing velocities of atoms in rigid bodies. "
                      "This has no effect unless rigid bodies are rebuild");
 
@@ -200,7 +200,7 @@ void Velocity::create(double t_desired, int seed)
   // initialize temperature computation(s)
   // warn if groups don't match
 
-  if (igroup != temperature->igroup && comm->me == 0)
+  if ((igroup != temperature->igroup) && (comm->me == 0))
     error->warning(FLERR,"Mismatch between velocity and compute groups");
   temperature->init();
   temperature->setup();
@@ -596,7 +596,7 @@ void Velocity::scale(int /*narg*/, char **arg)
   // initialize temperature computation
   // warn if groups don't match
 
-  if (igroup != temperature->igroup && comm->me == 0)
+  if ((igroup != temperature->igroup) && (comm->me == 0))
     error->warning(FLERR,"Mismatch between velocity and compute groups");
   temperature->init();
   temperature->setup();

unittest/CMakeLists.txt

@@ -1,9 +1,9 @@
 include(GTest)
 
-add_subdirectory(force-styles)
 add_subdirectory(utils)
 add_subdirectory(formats)
 add_subdirectory(commands)
+add_subdirectory(force-styles)
 
 find_package(ClangFormat 8.0)
 

unittest/commands/CMakeLists.txt

@@ -3,6 +3,10 @@ add_executable(test_simple_commands test_simple_commands.cpp)
 target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 
+add_executable(test_lattice_region test_lattice_region.cpp)
+target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+
 add_executable(test_kim_commands test_kim_commands.cpp)
 target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

unittest/commands/test_lattice_region.cpp

@@ -0,0 +1,703 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "atom.h"
+#include "domain.h"
+#include "fmt/format.h"
+#include "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "lattice.h"
+#include "region.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <cstdio>
+#include <cstring>
+#include <fstream>
+#include <iostream>
+#include <mpi.h>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+#if defined(OMPI_MAJOR_VERSION)
+const bool have_openmpi = true;
+#else
+const bool have_openmpi = false;
+#endif
+
+using LAMMPS_NS::utils::split_words;
+
+namespace LAMMPS_NS {
+using ::testing::ExitedWithCode;
+using ::testing::MatchesRegex;
+using ::testing::StrEq;
+
+#define TEST_FAILURE(errmsg, ...)                                 \
+    if (Info::has_exceptions()) {                                 \
+        ::testing::internal::CaptureStdout();                     \
+        ASSERT_ANY_THROW({__VA_ARGS__});                          \
+        auto mesg = ::testing::internal::GetCapturedStdout();     \
+        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
+    } else {                                                      \
+        if (!have_openmpi) {                                      \
+            ::testing::internal::CaptureStdout();                 \
+            ASSERT_DEATH({__VA_ARGS__}, "");                      \
+            auto mesg = ::testing::internal::GetCapturedStdout(); \
+            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
+        }                                                         \
+    }
+
+class LatticeRegionTest : public ::testing::Test {
+protected:
+    LAMMPS *lmp;
+
+    void SetUp() override
+    {
+        const char *args[] = {"LatticeRegionTest", "-log", "none", "-echo", "screen", "-nocite"};
+        char **argv        = (char **)args;
+        int argc           = sizeof(args) / sizeof(char *);
+        if (!verbose) ::testing::internal::CaptureStdout();
+        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        lmp->input->one("units metal");
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    void TearDown() override
+    {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        delete lmp;
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+};
+
+TEST_F(LatticeRegionTest, lattice_none)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice none 2.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::NONE);
+    ASSERT_EQ(lattice->xlattice, 2.0);
+    ASSERT_EQ(lattice->ylattice, 2.0);
+    ASSERT_EQ(lattice->zlattice, 2.0);
+    ASSERT_EQ(lattice->nbasis, 0);
+    ASSERT_EQ(lattice->basis, nullptr);
+
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););
+    TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("units lj");
+    lmp->input->one("lattice none 1.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lattice->xlattice, 1.0);
+    ASSERT_EQ(lattice->ylattice, 1.0);
+    ASSERT_EQ(lattice->zlattice, 1.0);
+}
+
+TEST_F(LatticeRegionTest, lattice_sc)
+{
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0");
+    auto output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+    ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*"));
+
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->xlattice, 1.5);
+    ASSERT_EQ(lattice->ylattice, 2.0);
+    ASSERT_EQ(lattice->zlattice, 3.0);
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice sc 2.0");
+    output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+    ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*"));
+
+    lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::SC);
+    ASSERT_EQ(lattice->xlattice, 2.0);
+    ASSERT_EQ(lattice->ylattice, 2.0);
+    ASSERT_EQ(lattice->zlattice, 2.0);
+    ASSERT_EQ(lattice->nbasis, 1);
+    ASSERT_NE(lattice->basis, nullptr);
+    ASSERT_EQ(lattice->a1[0], 1.0);
+    ASSERT_EQ(lattice->a1[1], 0.0);
+    ASSERT_EQ(lattice->a1[2], 0.0);
+    ASSERT_EQ(lattice->a2[0], 0.0);
+    ASSERT_EQ(lattice->a2[1], 1.0);
+    ASSERT_EQ(lattice->a2[2], 0.0);
+    ASSERT_EQ(lattice->a3[0], 0.0);
+    ASSERT_EQ(lattice->a3[1], 0.0);
+    ASSERT_EQ(lattice->a3[2], 1.0);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+                 lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+                 lmp->input->one("lattice sc 1.0 origin 1.0"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+                 lmp->input->one("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
+    TEST_FAILURE(".*ERROR: Expected floating point.*",
+                 lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
+    TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*",
+                 lmp->input->one("lattice sc 1.0 orient x 2 2 0"););
+    TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*",
+                 lmp->input->one("lattice sc 1.0 orient y 0 -1 0"););
+    TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
+                 lmp->input->one("lattice sc 1.0 spacing 0.0 1.0 1.0"););
+    TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
+                 lmp->input->one("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("units lj");
+    lmp->input->one("lattice sc 2.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
+    ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
+    ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice sc 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_bcc)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::BCC);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2);
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2);
+    ASSERT_EQ(lattice->nbasis, 2);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_EQ(lattice->basis[1][0], 0.5);
+    ASSERT_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_EQ(lattice->basis[1][2], 0.5);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice bcc 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_fcc)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::FCC);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5);
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 3.5);
+    ASSERT_EQ(lattice->nbasis, 4);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_EQ(lattice->basis[1][0], 0.5);
+    ASSERT_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_EQ(lattice->basis[1][2], 0.0);
+    ASSERT_EQ(lattice->basis[2][0], 0.5);
+    ASSERT_EQ(lattice->basis[2][1], 0.0);
+    ASSERT_EQ(lattice->basis[2][2], 0.5);
+    ASSERT_EQ(lattice->basis[3][0], 0.0);
+    ASSERT_EQ(lattice->basis[3][1], 0.5);
+    ASSERT_EQ(lattice->basis[3][2], 0.5);
+
+    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+                 lmp->input->one("lattice fcc 1.0 basis 0.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+                 lmp->input->one("lattice fcc 1.0 a1 0.0 1.0 0.0"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+                 lmp->input->one("lattice fcc 1.0 orient w 1 0 0"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice fcc 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_hcp)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice hcp 3.0 orient z 0 0 1");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::HCP);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0));
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0 * sqrt(6.0));
+    ASSERT_EQ(lattice->nbasis, 4);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_EQ(lattice->basis[1][0], 0.5);
+    ASSERT_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_EQ(lattice->basis[1][2], 0.0);
+    ASSERT_EQ(lattice->basis[2][0], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[2][1], 5.0 / 6.0);
+    ASSERT_EQ(lattice->basis[2][2], 0.5);
+    ASSERT_EQ(lattice->basis[3][0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[3][1], 1.0 / 3.0);
+    ASSERT_EQ(lattice->basis[3][2], 0.5);
+    ASSERT_EQ(lattice->a1[0], 1.0);
+    ASSERT_EQ(lattice->a1[1], 0.0);
+    ASSERT_EQ(lattice->a1[2], 0.0);
+    ASSERT_EQ(lattice->a2[0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
+    ASSERT_EQ(lattice->a2[2], 0.0);
+    ASSERT_EQ(lattice->a3[0], 0.0);
+    ASSERT_EQ(lattice->a3[1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
+
+    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+                 lmp->input->one("lattice hcp 1.0 a2 0.0 1.0 0.0"););
+    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+                 lmp->input->one("lattice hcp 1.0 a3 0.0 1.0 0.0"););
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice hcp 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_diamond)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::DIAMOND);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889);
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 7.1014083110323973);
+    ASSERT_EQ(lattice->nbasis, 8);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_EQ(lattice->basis[1][0], 0.0);
+    ASSERT_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_EQ(lattice->basis[1][2], 0.5);
+    ASSERT_EQ(lattice->basis[2][0], 0.5);
+    ASSERT_EQ(lattice->basis[2][1], 0.0);
+    ASSERT_EQ(lattice->basis[2][2], 0.5);
+    ASSERT_EQ(lattice->basis[3][0], 0.5);
+    ASSERT_EQ(lattice->basis[3][1], 0.5);
+    ASSERT_EQ(lattice->basis[3][2], 0.0);
+    ASSERT_EQ(lattice->basis[4][0], 0.25);
+    ASSERT_EQ(lattice->basis[4][1], 0.25);
+    ASSERT_EQ(lattice->basis[4][2], 0.25);
+    ASSERT_EQ(lattice->basis[5][0], 0.25);
+    ASSERT_EQ(lattice->basis[5][1], 0.75);
+    ASSERT_EQ(lattice->basis[5][2], 0.75);
+    ASSERT_EQ(lattice->basis[6][0], 0.75);
+    ASSERT_EQ(lattice->basis[6][1], 0.25);
+    ASSERT_EQ(lattice->basis[6][2], 0.75);
+    ASSERT_EQ(lattice->basis[7][0], 0.75);
+    ASSERT_EQ(lattice->basis[7][1], 0.75);
+    ASSERT_EQ(lattice->basis[7][2], 0.25);
+    ASSERT_EQ(lattice->a1[0], 1.0);
+    ASSERT_EQ(lattice->a1[1], 0.0);
+    ASSERT_EQ(lattice->a1[2], 0.0);
+    ASSERT_EQ(lattice->a2[0], 0.0);
+    ASSERT_EQ(lattice->a2[1], 1.0);
+    ASSERT_EQ(lattice->a2[2], 0.0);
+    ASSERT_EQ(lattice->a3[0], 0.0);
+    ASSERT_EQ(lattice->a3[1], 0.0);
+    ASSERT_EQ(lattice->a3[2], 1.0);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice diamond 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_sq)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    lmp->input->one("lattice sq 3.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::SQ);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0);
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 3.0);
+    ASSERT_EQ(lattice->nbasis, 1);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+
+    TEST_FAILURE(
+        ".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+        lmp->input->one("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 3");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice sq 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_sq2)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    lmp->input->one("lattice sq2 2.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::SQ2);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0);
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
+    ASSERT_EQ(lattice->nbasis, 2);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_EQ(lattice->basis[1][0], 0.5);
+    ASSERT_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_EQ(lattice->basis[1][2], 0.0);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 3");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice sq2 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_hex)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    lmp->input->one("lattice hex 2.0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::HEX);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544);
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
+    ASSERT_EQ(lattice->nbasis, 2);
+    ASSERT_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_EQ(lattice->basis[1][0], 0.5);
+    ASSERT_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_EQ(lattice->basis[1][2], 0.0);
+    ASSERT_EQ(lattice->a1[0], 1.0);
+    ASSERT_EQ(lattice->a1[1], 0.0);
+    ASSERT_EQ(lattice->a1[2], 0.0);
+    ASSERT_EQ(lattice->a2[0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
+    ASSERT_EQ(lattice->a2[2], 0.0);
+    ASSERT_EQ(lattice->a3[0], 0.0);
+    ASSERT_EQ(lattice->a3[1], 0.0);
+    ASSERT_EQ(lattice->a3[2], 1.0);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 3");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
+                 lmp->input->one("lattice hex 1.0"););
+}
+
+TEST_F(LatticeRegionTest, lattice_custom)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("variable a equal 4.34");
+    lmp->input->one("variable b equal $a*sqrt(3.0)");
+    lmp->input->one("variable c equal $a*sqrt(8.0/3.0)");
+    lmp->input->one("variable t equal 1.0/3.0");
+    lmp->input->one("variable f equal 5.0/6.0");
+    lmp->input->one("lattice custom  1.0     "
+                    "a1      $a   0.0  0.0   "
+                    "a2      0.0  $b   0.0   "
+                    "a3      0.0  0.0  $c    "
+                    "basis   0.0  0.0  0.0   "
+                    "basis   0.5  0.5  0.0   "
+                    "basis   $t   0.0  0.5   "
+                    "basis   $f   0.5  0.5   "
+                    "basis   0.0  0.0  0.625 "
+                    "basis   0.5  0.5  0.625 "
+                    "basis   $t   0.0  0.125 "
+                    "basis   $f   0.5  0.125 ");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    auto lattice = lmp->domain->lattice;
+    ASSERT_EQ(lattice->style, Lattice::CUSTOM);
+    ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34);
+    ASSERT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0));
+    ASSERT_DOUBLE_EQ(lattice->zlattice, 4.34 * sqrt(8.0 / 3.0));
+    ASSERT_EQ(lattice->nbasis, 8);
+    ASSERT_DOUBLE_EQ(lattice->basis[0][0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[0][1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[0][2], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[1][0], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[1][1], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[1][2], 0.0);
+    ASSERT_NEAR(lattice->basis[2][0], 1.0 / 3.0, 1.0e-14);
+    ASSERT_DOUBLE_EQ(lattice->basis[2][1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[2][2], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[3][0], 5.0 / 6.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[3][1], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[3][2], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[4][0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[4][1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[4][2], 0.625);
+    ASSERT_DOUBLE_EQ(lattice->basis[5][0], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[5][1], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[5][2], 0.625);
+    ASSERT_NEAR(lattice->basis[6][0], 1.0 / 3.0, 1.0e-14);
+    ASSERT_DOUBLE_EQ(lattice->basis[6][1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[6][2], 0.125);
+    ASSERT_DOUBLE_EQ(lattice->basis[7][0], 5.0 / 6.0);
+    ASSERT_DOUBLE_EQ(lattice->basis[7][1], 0.5);
+    ASSERT_DOUBLE_EQ(lattice->basis[7][2], 0.125);
+    ASSERT_DOUBLE_EQ(lattice->a1[0], 4.34);
+    ASSERT_DOUBLE_EQ(lattice->a1[1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a1[2], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a2[0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a2[1], 4.34 * sqrt(3.0));
+    ASSERT_DOUBLE_EQ(lattice->a2[2], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a3[0], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a3[1], 0.0);
+    ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
+
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+                 lmp->input->one("lattice custom 1.0 basis -0.1 0 0"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+                 lmp->input->one("lattice custom 1.0 basis 0.0 1.0 0"););
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("dimension 2");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", lmp->input->one("lattice custom 1.0"););
+    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+                 lmp->input->one("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+                 lmp->input->one("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+                 lmp->input->one("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+                 lmp->input->one("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
+}
+
+TEST_F(LatticeRegionTest, region_fail)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice none 2.0");
+    lmp->input->one("region box block 0 1 0 1 0 1");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    TEST_FAILURE(".*ERROR: Create_atoms command before simulation box is defined.*",
+                 lmp->input->one("create_atoms 1 box"););
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("create_box 1 box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Cannot create atoms with undefined lattice.*",
+                 lmp->input->one("create_atoms 1 box"););
+}
+
+TEST_F(LatticeRegionTest, region_block_lattice)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice sc 1.5");
+    lmp->input->one("region box block 0 2 0 2 0 2 units lattice");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 8);
+    ASSERT_DOUBLE_EQ(x[0][0], 0.0);
+    ASSERT_DOUBLE_EQ(x[0][1], 0.0);
+    ASSERT_DOUBLE_EQ(x[0][2], 0.0);
+    ASSERT_DOUBLE_EQ(x[1][0], 1.5);
+    ASSERT_DOUBLE_EQ(x[1][1], 0.0);
+    ASSERT_DOUBLE_EQ(x[1][2], 0.0);
+    ASSERT_DOUBLE_EQ(x[2][0], 0.0);
+    ASSERT_DOUBLE_EQ(x[2][1], 1.5);
+    ASSERT_DOUBLE_EQ(x[2][2], 0.0);
+    ASSERT_DOUBLE_EQ(x[3][0], 1.5);
+    ASSERT_DOUBLE_EQ(x[3][1], 1.5);
+    ASSERT_DOUBLE_EQ(x[3][2], 0.0);
+}
+
+TEST_F(LatticeRegionTest, region_block_box)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75");
+    lmp->input->one("region box block 0 2 0 2 0 2 units box");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 1);
+    ASSERT_DOUBLE_EQ(x[0][0], 1.125);
+    ASSERT_DOUBLE_EQ(x[0][1], 1.125);
+    ASSERT_DOUBLE_EQ(x[0][2], 1.125);
+}
+
+TEST_F(LatticeRegionTest, region_cone)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    lmp->input->one("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 region box");
+    lmp->input->one("write_dump all atom init.lammpstrj");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 42);
+}
+
+TEST_F(LatticeRegionTest, region_cylinder)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    lmp->input->one("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 region box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 114);
+}
+
+TEST_F(LatticeRegionTest, region_prism)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice bcc 2.5 origin 0.75 0.75 0.75");
+    lmp->input->one("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 1);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 16);
+}
+
+TEST_F(LatticeRegionTest, region_sphere)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    lmp->input->one("region box sphere 1.0 1.0 1.0 1.1");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 region box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 14);
+}
+
+TEST_F(LatticeRegionTest, region_union)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.1");
+    lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
+    lmp->input->one("region box union 2 part1 part2");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 region box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 67);
+}
+
+TEST_F(LatticeRegionTest, region_intersect)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.8");
+    lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
+    lmp->input->one("region box intersect 2 part1 part2");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 region box");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 21);
+}
+
+TEST_F(LatticeRegionTest, region_plane)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    lmp->input->one("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
+    lmp->input->one("region part1 plane 0.5 1.0 0.0  0.75 0.0 0.0");
+    lmp->input->one("region part2 plane 1.5 1.0 0.0  0.75 0.0 0.0 side out");
+    lmp->input->one("region atoms intersect 2 part1 part2");
+    lmp->input->one("create_box 1 box");
+    lmp->input->one("create_atoms 1 region atoms");
+    lmp->input->one("write_dump all atom init.lammpstrj");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->domain->triclinic, 0);
+
+    auto x = lmp->atom->x;
+    ASSERT_EQ(lmp->atom->natoms, 16);
+}
+
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. "
+                     "Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}

unittest/commands/test_reset_ids.cpp

@@ -660,6 +660,8 @@ TEST_F(ResetIDsTest, TopologyData)
 
 TEST_F(ResetIDsTest, DeathTests)
 {
+    if (lmp->atom->natoms == 0) GTEST_SKIP();
+
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", lmp->input->one("reset_mol_ids"););
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
                  lmp->input->one("reset_mol_ids all offset 1 1"););

unittest/force-styles/CMakeLists.txt

@@ -114,3 +114,16 @@ foreach(TEST ${KSPACE_TESTS})
   add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
   set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
+
+# tester for timestepping fixes
+add_executable(test_fix_timestep test_fix_timestep.cpp)
+target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)
+
+# tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)
+file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
+foreach(TEST ${FIX_TIMESTEP_TESTS})
+  string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
+  add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
+endforeach()
+

unittest/force-styles/check_tests.py

@@ -55,6 +55,7 @@ kspace = {}
 pair = {}
 
 style_pattern = re.compile("(.+)Style\((.+),(.+)\)")
+upper = re.compile("[A-Z]+")
 gpu = re.compile("(.+)/gpu$")
 intel = re.compile("(.+)/intel$")
 kokkos = re.compile("(.+)/kk$")
@@ -85,7 +86,7 @@ for header in headers:
             for m in matches:
                 # skip over internal styles w/o explicit documentation
                 style = m[1]
-                if style.isupper():
+                if upper.match(style):
                     continue
 
                 # detect, process, and flag suffix styles:
@@ -131,6 +132,8 @@ for header in headers:
                     register_style(kspace,style,info)
                 elif m[0] == 'Pair':
                     register_style(pair,style,info)
+                elif m[0] == 'Fix':
+                    register_style(fix,style,info)
 
 
 
@@ -179,6 +182,8 @@ counter += check_tests('improper',improper,'improper-*.yaml',
                        '.*improper_style:\s*((\S+).*)?')
 counter += check_tests('kspace',kspace,'kspace-*.yaml',
                        '.*kspace_style\s*((\S+).*)?')
+counter += check_tests('fix',fix,'fix-*.yaml',
+                       '  fix\s+((\S+)\s*)?')
 
-total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)
+total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)+len(fix)
 print(f"\nTotal tests missing: {counter} of {total}")

unittest/force-styles/error_stats.h

@@ -29,6 +29,7 @@ public:
     double dev() const;
     double max() const { return maxerr; }
     double idx() const { return maxidx; }
+    bool has_data() const { return num > 0; }
 
 private:
     double sum, sumsq, maxerr;

unittest/force-styles/test_config.h

@@ -58,15 +58,21 @@ public:
     double run_coul;
     stress_t init_stress;
     stress_t run_stress;
+    double global_scalar;
+    std::vector<double> global_vector;
     std::vector<coord_t> init_forces;
     std::vector<coord_t> run_forces;
+    std::vector<coord_t> run_pos;
+    std::vector<coord_t> restart_pos;
+    std::vector<coord_t> run_vel;
+    std::vector<coord_t> restart_vel;
 
     TestConfig() :
         lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
         pair_style("zero"), bond_style("zero"), angle_style("zero"), dihedral_style("zero"),
         improper_style("zero"), kspace_style("none"), natoms(0), init_energy(0), run_energy(0),
         init_vdwl(0), run_vdwl(0), init_coul(0), run_coul(0), init_stress({0, 0, 0, 0, 0, 0}),
-        run_stress({0, 0, 0, 0, 0, 0})
+        run_stress({0, 0, 0, 0, 0, 0}), global_scalar(0)
     {
         prerequisites.clear();
         pre_commands.clear();
@@ -79,6 +85,11 @@ public:
         extract.clear();
         init_forces.clear();
         run_forces.clear();
+        run_pos.clear();
+        restart_pos.clear();
+        run_vel.clear();
+        restart_vel.clear();
+        global_vector.clear();
     }
     virtual ~TestConfig(){};
 

unittest/force-styles/test_config_reader.cpp

@@ -40,6 +40,8 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
     consumers["run_stress"]     = &TestConfigReader::run_stress;
     consumers["init_forces"]    = &TestConfigReader::init_forces;
     consumers["run_forces"]     = &TestConfigReader::run_forces;
+    consumers["run_pos"]        = &TestConfigReader::run_pos;
+    consumers["run_vel"]        = &TestConfigReader::run_vel;
 
     consumers["pair_style"] = &TestConfigReader::pair_style;
     consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
@@ -48,6 +50,9 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
     consumers["run_vdwl"]   = &TestConfigReader::run_vdwl;
     consumers["run_coul"]   = &TestConfigReader::run_coul;
 
+    consumers["global_scalar"] = &TestConfigReader::global_scalar;
+    consumers["global_vector"] = &TestConfigReader::global_vector;
+
     consumers["bond_style"]  = &TestConfigReader::bond_style;
     consumers["bond_coeff"]  = &TestConfigReader::bond_coeff;
     consumers["angle_style"] = &TestConfigReader::angle_style;
@@ -176,6 +181,36 @@ void TestConfigReader::run_forces(const yaml_event_t &event)
     }
 }
 
+void TestConfigReader::run_pos(const yaml_event_t &event)
+{
+    config.run_pos.clear();
+    config.run_pos.resize(config.natoms + 1);
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        int tag;
+        coord_t xyz;
+        sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
+        config.run_pos[tag] = xyz;
+    }
+}
+
+void TestConfigReader::run_vel(const yaml_event_t &event)
+{
+    config.run_vel.clear();
+    config.run_vel.resize(config.natoms + 1);
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        int tag;
+        coord_t xyz;
+        sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
+        config.run_vel[tag] = xyz;
+    }
+}
+
 void TestConfigReader::pair_style(const yaml_event_t &event)
 {
     config.pair_style = (char *)event.data.scalar.value;
@@ -267,3 +302,21 @@ void TestConfigReader::run_energy(const yaml_event_t &event)
 {
     config.run_energy = atof((char *)event.data.scalar.value);
 }
+
+void TestConfigReader::global_scalar(const yaml_event_t &event)
+{
+    config.global_scalar = atof((char *)event.data.scalar.value);
+}
+
+void TestConfigReader::global_vector(const yaml_event_t &event)
+{
+    std::stringstream data((char *)event.data.scalar.value);
+    config.global_vector.clear();
+    double value;
+    std::size_t num;
+    data >> num;
+    for (std::size_t i = 0; i < num; ++i) {
+        data >> value;
+        config.global_vector.push_back(value);
+    }
+}

unittest/force-styles/test_config_reader.h

@@ -36,6 +36,8 @@ public:
     void run_stress(const yaml_event_t &event);
     void init_forces(const yaml_event_t &event);
     void run_forces(const yaml_event_t &event);
+    void run_pos(const yaml_event_t &event);
+    void run_vel(const yaml_event_t &event);
     void pair_style(const yaml_event_t &event);
     void pair_coeff(const yaml_event_t &event);
     void bond_style(const yaml_event_t &event);
@@ -49,6 +51,8 @@ public:
     void run_coul(const yaml_event_t &event);
     void init_energy(const yaml_event_t &event);
     void run_energy(const yaml_event_t &event);
+    void global_scalar(const yaml_event_t &event);
+    void global_vector(const yaml_event_t &event);
 };
 
 #endif

unittest/force-styles/test_error_stats.cpp

@@ -29,12 +29,14 @@ TEST(ErrorStats, test)
     ASSERT_EQ(out.str(), "Average:  5.800e-01 StdDev:  7.305e-01 MaxErr:  2.000e+00 @ item: 3.0");
 
     stats.reset();
+    ASSERT_EQ(stats.has_data(), false);
     ASSERT_DOUBLE_EQ(stats.avg(), 0.0);
     ASSERT_DOUBLE_EQ(stats.dev(), 0.0);
     ASSERT_DOUBLE_EQ(stats.max(), 0.0);
     ASSERT_EQ(stats.idx(), -1);
 
     stats.add(1.0);
+    ASSERT_EQ(stats.has_data(), true);
     ASSERT_DOUBLE_EQ(stats.avg(), 1.0);
     ASSERT_DOUBLE_EQ(stats.dev(), 0.0);
     ASSERT_DOUBLE_EQ(stats.max(), 1.0);

unittest/force-styles/test_main.cpp

@@ -102,13 +102,16 @@ int main(int argc, char **argv)
         if (strcmp(argv[iarg], "-g") == 0) {
             if (iarg + 1 < argc) {
                 generate_yaml_file(argv[iarg + 1], test_config);
+                MPI_Finalize();
                 return 0;
             } else {
                 usage(std::cerr, argv[0]);
+                MPI_Finalize();
                 return 1;
             }
         } else if (strcmp(argv[iarg], "-u") == 0) {
             generate_yaml_file(argv[1], test_config);
+            MPI_Finalize();
             return 0;
         } else if (strcmp(argv[iarg], "-d") == 0) {
             if (iarg + 1 < argc) {
@@ -116,6 +119,7 @@ int main(int argc, char **argv)
                 iarg += 2;
             } else {
                 usage(std::cerr, argv[0]);
+                MPI_Finalize();
                 return 1;
             }
         } else if (strcmp(argv[iarg], "-s") == 0) {
@@ -127,6 +131,7 @@ int main(int argc, char **argv)
         } else {
             std::cerr << "unknown option: " << argv[iarg] << "\n\n";
             usage(std::cerr, argv[0]);
+            MPI_Finalize();
             return 1;
         }
     }

unittest/force-styles/test_pair_style.cpp

@@ -1107,8 +1107,7 @@ TEST(PairStyle, single)
         (test_config.pair_style.substr(0, 14) == "yukawa/colloid") ||
         (test_config.pair_style.substr(0, 3) == "eam") ||
         ((test_config.pair_style.substr(0, 6) == "hybrid") &&
-         (test_config.pair_style.find("eam") != std::string::npos))
+         (test_config.pair_style.find("eam") != std::string::npos))) {
-        ) {
         if (!verbose) ::testing::internal::CaptureStdout();
         cleanup_lammps(lmp, test_config);
         if (!verbose) ::testing::internal::GetCapturedStdout();

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

@@ -1,7 +1,7 @@
 ---
 lammps_version: 21 Jul 2020
 date_generated: Fri Aug  7 16:11:57 202
-epsilon: 1e-14
+epsilon: 2e-14
 prerequisites: ! |
   pair edip
 pre_commands: ! |

unittest/force-styles/tests/fix-timestep-addforce-const.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 20:56:35 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix addforce
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute addforce 0.0 -0.1 0.1
+input_file: in.fourmol
+natoms: 29
+global_scalar: 1.48901835738129
+global_vector: ! |-
+  3 0.030822392996626036 0.026014193882019754 -0.017708991389909556
+run_pos: ! |2
+    1 -2.7045575291334861e-01  2.4912098953869757e+00 -1.6695239815574214e-01
+    2  3.1004076900710170e-01  2.9612149597462425e+00 -8.5464329005027972e-01
+    3 -7.0398549308743119e-01  1.2305439518786667e+00 -6.2776812583732400e-01
+    4 -1.5818160726875390e+00  1.4837199951274893e+00 -1.2538503621778578e+00
+    5 -9.0719748669903200e-01  9.2650033697311973e-01  3.9956266031649879e-01
+    6  2.4831714249110262e-01  2.8312325631591767e-01 -1.2314165454625041e+00
+    7  3.4143527198959711e-01 -2.2651747674360529e-02 -2.5292238033565768e+00
+    8  1.1743553514271237e+00 -4.8863828453992741e-01 -6.3782817835070349e-01
+    9  1.3800522445502728e+00 -2.5276822789361231e-01  2.8356018210481976e-01
+   10  2.0510765111429961e+00 -1.4604133270429198e+00 -9.8323043580441027e-01
+   11  1.7878031588883598e+00 -1.9922071845945071e+00 -1.8890394822792633e+00
+   12  3.0063007413447411e+00 -4.9014063242955885e-01 -1.6231827019640992e+00
+   13  4.0515402229636264e+00 -8.9204090546353654e-01 -1.6399797487882732e+00
+   14  2.6066963018347171e+00 -4.1791325385826189e-01 -2.6633797762015425e+00
+   15  2.9695287113240152e+00  5.5420546275525007e-01 -1.2341814098635149e+00
+   16  2.6747030089515893e+00 -2.4124189004358674e+00 -2.3428869709464669e-02
+   17  2.2153577487661584e+00 -2.0898037210104183e+00  1.1963203850079958e+00
+   18  2.1369701704121455e+00  3.0158507413641966e+00 -3.5179348337229994e+00
+   19  1.5355837136088100e+00  2.6255292355377717e+00 -4.2353987779882338e+00
+   20  2.7727573005679371e+00  3.6923910449611110e+00 -3.9330842459134390e+00
+   21  4.9040128073204006e+00 -4.0752348172958719e+00 -3.6210314709889815e+00
+   22  4.3582355554440877e+00 -4.2126119427287128e+00 -4.4612844196313990e+00
+   23  5.7439382849307599e+00 -3.5821957939275113e+00 -3.8766361295935736e+00
+   24  2.0689243582419619e+00  3.1513346907267743e+00  3.1550389754827148e+00
+   25  1.3045351331489012e+00  3.2665125705839713e+00  2.5111855257429738e+00
+   26  2.5809237402711087e+00  4.0117602605482601e+00  3.2212060529089812e+00
+   27 -1.9611343130352876e+00 -4.3563411931356626e+00  2.1098293115521889e+00
+   28 -2.7473562684513193e+00 -4.0200819932379153e+00  1.5830052163433885e+00
+   29 -1.3126000191359226e+00 -3.5962518039482334e+00  2.2746342468737333e+00
+run_vel: ! |2
+    1  8.1702613218438691e-03  1.6510191351429417e-02  4.7964973237771503e-03
+    2  5.4511084170875343e-03  5.1590481528437813e-03 -1.4175058774793692e-03
+    3 -8.2297881733875439e-03 -1.2933678261753652e-02 -4.0910944229037285e-03
+    4 -3.7701876602396953e-03 -6.5929809185369939e-03 -1.0979051123824390e-03
+    5 -1.1021655940056645e-02 -9.9111987493572112e-03 -2.8208515585563172e-03
+    6 -3.9676769272842236e-02  4.6810118626188314e-02  3.7155184099431124e-02
+    7  9.1033245554758080e-04 -1.0133704610200299e-02 -5.1562858164992204e-02
+    8  7.9067086761695892e-03 -3.3567238353401636e-03  3.4563427326757518e-02
+    9  1.5640463507800002e-03  3.7153745906232053e-03  1.5067137863525135e-02
+   10  2.9201431684716742e-02 -2.9256524162078218e-02 -1.5011015513636336e-02
+   11 -4.7836707031183607e-03 -3.7689744526784260e-03 -2.3257693833597559e-03
+   12  2.2697215661243897e-03 -3.5503408953511771e-04 -3.0568221042131718e-03
+   13  2.7530266001101656e-03  5.7964078805919205e-03 -7.7394765650209171e-04
+   14  3.5245514557562165e-03 -5.8145427341994562e-03 -3.9275617105511392e-03
+   15 -1.8548103902428440e-03 -5.8759259808655083e-03  6.3145508812191310e-03
+   16  1.8681562217261326e-02 -1.3269471066222347e-02 -4.5631826406699355e-02
+   17 -1.2896316924809444e-02  9.7475788915801498e-03  3.7301887298077194e-02
+   18 -8.0065794732626385e-04 -8.6270472984577718e-04 -1.4483040728194251e-03
+   19  1.2452390837669909e-03 -2.5061097114590261e-03  7.2998631002926129e-03
+   20  3.5930060230919166e-03  3.6938860311325015e-03  3.2322732685912069e-03
+   21 -1.4689220371368486e-03 -2.7352129777820513e-04  7.0581624254054305e-04
+   22 -7.0694199254559926e-03 -4.2577148925067674e-03  2.8079117615819173e-04
+   23  6.0446963117369709e-03 -1.4000131614987045e-03  2.5819754847190117e-03
+   24  3.1926367840560363e-04 -9.9445664816168633e-04  1.4999996925784762e-04
+   25  1.3789754450351514e-04 -4.4335894890997355e-03 -8.1808136802931375e-04
+   26  2.0485904034793470e-03  2.7813358633281375e-03  4.3245727149043870e-03
+   27  4.5604120382313504e-04 -1.0305523020532397e-03  2.1188058344304351e-04
+   28 -6.2544520861381259e-03  1.4127711176493136e-03 -1.8429821884921316e-03
+   29  6.4110631547740983e-04  3.1273432720868841e-03  3.7253671104628787e-03
+...

unittest/force-styles/tests/fix-timestep-addforce-variable.yaml

@@ -0,0 +1,82 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 20:56:35 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix addforce
+pre_commands: ! ""
+post_commands: ! |
+  fix init all store/state 0 x y z
+  variable xforce delete
+  variable xforce atom f_init[1]
+  variable zforce delete
+  variable zforce equal 0.1*step/10.0
+  fix move all nve
+  fix test solute addforce v_xforce 0.0 v_zforce
+input_file: in.fourmol
+natoms: 29
+global_scalar: -66.6128081721324
+global_vector: ! |-
+  3 0.030822805860552194 0.026012717110660333 -0.017710664092739137
+run_pos: ! |2
+    1 -2.7047214228789879e-01  2.4912159473897288e+00 -1.6695741351125751e-01
+    2  3.1010217675350321e-01  2.9612343643897283e+00 -8.5465678502037923e-01
+    3 -7.0403575539675045e-01  1.2305513713119018e+00 -6.2777371590783770e-01
+    4 -1.5821400298238728e+00  1.4837402879631465e+00 -1.2538644175974110e+00
+    5 -9.0738248321725767e-01  9.2652118661051119e-01  3.9954717998547740e-01
+    6  2.4833938838692704e-01  2.8312848343353764e-01 -1.2314198266861847e+00
+    7  3.4145305574459789e-01 -2.2646551615904693e-02 -2.5292277033981856e+00
+    8  1.1744251519295958e+00 -4.8863301930795239e-01 -6.3783420180106931e-01
+    9  1.3803393322923716e+00 -2.5274719088138620e-01  2.8354262280984910e-01
+   10  2.0512157806659483e+00 -1.4604034995894550e+00 -9.8323457702970984e-01
+   11  1.7881766053556223e+00 -1.9921867592459330e+00 -1.8890557966324570e+00
+   12  3.0065163851107513e+00 -4.9013454995145816e-01 -1.6231872062008903e+00
+   13  4.0523716162518593e+00 -8.9201902994109461e-01 -1.6399944550397565e+00
+   14  2.6072370808739733e+00 -4.1789116991871833e-01 -2.6633963232657543e+00
+   15  2.9701454639399292e+00  5.5422639267898544e-01 -1.2341975484787577e+00
+   16  2.6748871049483789e+00 -2.4124111330493521e+00 -2.3431784517031026e-02
+   17  2.2154747990656891e+00 -2.0897989887607591e+00  1.1963148502274976e+00
+   18  2.1369701704176829e+00  3.0158507413681335e+00 -3.5179348337252407e+00
+   19  1.5355837136089958e+00  2.6255292355383033e+00 -4.2353987779886255e+00
+   20  2.7727573005681436e+00  3.6923910449611030e+00 -3.9330842459134483e+00
+   21  4.9040128073163958e+00 -4.0752348172839117e+00 -3.6210314709779454e+00
+   22  4.3582355554441445e+00 -4.2126119427283166e+00 -4.4612844196308510e+00
+   23  5.7439382849302527e+00 -3.5821957939267821e+00 -3.8766361295928178e+00
+   24  2.0689243582437542e+00  3.1513346907275186e+00  3.1550389754841301e+00
+   25  1.3045351331496602e+00  3.2665125705847990e+00  2.5111855257446942e+00
+   26  2.5809237402712069e+00  4.0117602605483258e+00  3.2212060529090598e+00
+   27 -1.9611343130422572e+00 -4.3563411931406684e+00  2.1098293115555511e+00
+   28 -2.7473562684515755e+00 -4.0200819932380565e+00  1.5830052163434851e+00
+   29 -1.3126000191366660e+00 -3.5962518039487934e+00  2.2746342468743648e+00
+run_vel: ! |2
+    1  8.1542005804048114e-03  1.6516352657195144e-02  4.7916994861873716e-03
+    2  5.5108616996518527e-03  5.1769592855304752e-03 -1.4262044196006701e-03
+    3 -8.2819560524694975e-03 -1.2925874484803790e-02 -4.0962172584282129e-03
+    4 -4.0886380039043026e-03 -6.5733036630979845e-03 -1.1077208107759873e-03
+    5 -1.1204698339013554e-02 -9.8903762469767197e-03 -2.8335724171420786e-03
+    6 -3.9653324695987140e-02  4.6814090441761887e-02  3.7154219827738325e-02
+    7  9.2811228899244145e-04 -1.0128521447666933e-02 -5.1566014310509153e-02
+    8  7.9768414397017682e-03 -3.3521215541620886e-03  3.4557180732453542e-02
+    9  1.8506084396989573e-03  3.7365307043657862e-03  1.5049937691527137e-02
+   10  2.9339781785645530e-02 -2.9244335397845489e-02 -1.5013285041501756e-02
+   11 -4.4111732898708574e-03 -3.7490441708152595e-03 -2.3402341830182269e-03
+   12  2.4919774686993339e-03 -3.4986602016114646e-04 -3.0596868750942985e-03
+   13  3.5708757570142549e-03  5.8192695094192127e-03 -7.8509643584213180e-04
+   14  4.0624997491302594e-03 -5.7912127152414828e-03 -3.9424433676611033e-03
+   15 -1.2427000878928462e-03 -5.8549223934944352e-03  6.3005021988472203e-03
+   16  1.8865114672276220e-02 -1.3261139374878017e-02 -4.5632510336419303e-02
+   17 -1.2778996290317002e-02  9.7520044246185329e-03  3.7296098445722708e-02
+   18 -8.0065793587999099e-04 -8.6270472146121331e-04 -1.4483040775306573e-03
+   19  1.2452390841875935e-03 -2.5061097103150493e-03  7.2998630994791933e-03
+   20  3.5930060235755922e-03  3.6938860311851785e-03  3.2322732685174278e-03
+   21 -1.4689220453590402e-03 -2.7352127317486851e-04  7.0581626525379880e-04
+   22 -7.0694199252635138e-03 -4.2577148916858000e-03  2.8079117743316296e-04
+   23  6.0446963107027478e-03 -1.4000131600045436e-03  2.5819754862959378e-03
+   24  3.1926368204184148e-04 -9.9445664667548433e-04  1.4999997209784617e-04
+   25  1.3789754604908935e-04 -4.4335894874218615e-03 -8.1808136451897351e-04
+   26  2.0485904036966728e-03  2.7813358634892773e-03  4.3245727150655168e-03
+   27  4.5604118959923195e-04 -1.0305523122762120e-03  2.1188059030274769e-04
+   28 -6.2544520866959210e-03  1.4127711173635808e-03 -1.8429821883176730e-03
+   29  6.4110631389697711e-04  3.1273432708352981e-03  3.7253671117315453e-03
+...

unittest/force-styles/tests/fix-timestep-aveforce-const.yaml

@@ -0,0 +1,76 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 20:59:48 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix aveforce
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute aveforce 0.0 -0.1 0.1
+input_file: in.fourmol
+natoms: 29
+global_vector: ! |-
+  3 0.030693239277496787 0.026836713504508225 -0.017872771454378267
+run_pos: ! |2
+    1 -2.7837937276378577e-01  2.4738323337395633e+00 -1.7244628118937513e-01
+    2  3.0739712238693778e-01  2.9607606438663985e+00 -8.4971558628080046e-01
+    3 -6.9690101126084858e-01  1.2472621905952943e+00 -6.2300348438124675e-01
+    4 -1.5790176115308630e+00  1.4890051885382072e+00 -1.2569330199852327e+00
+    5 -8.9737740636582297e-01  9.3716922702553496e-01  4.0243602458027911e-01
+    6  2.9350792503004042e-01  2.2973704675580464e-01 -1.2827110266930783e+00
+    7  3.3997804713002810e-01 -1.0668179410931006e-02 -2.4648504997159280e+00
+    8  1.1649000306414594e+00 -4.8538782401639990e-01 -6.7628963324595071e-01
+    9  1.3802414668448064e+00 -2.5900562603021171e-01  2.7102062739419147e-01
+   10  2.0194286609797985e+00 -1.4274129376624451e+00 -9.6779510337284758e-01
+   11  1.7922388743932793e+00 -1.9901831169119615e+00 -1.8898772827854291e+00
+   12  3.0051950803427370e+00 -4.9053937459745156e-01 -1.6214531896525444e+00
+   13  4.0528786674689306e+00 -8.9433183344016831e-01 -1.6399905570763349e+00
+   14  2.6030389141568233e+00 -4.1604937323184987e-01 -2.6632873866075890e+00
+   15  2.9669715603426763e+00  5.5696161645207065e-01 -1.2373368321417231e+00
+   16  2.6515621187465719e+00 -2.3967182309150830e+00  3.5904361799912736e-02
+   17  2.2323104172823971e+00 -2.1015643262334032e+00  1.1508699165079972e+00
+   18  2.1369701683126636e+00  3.0158507352292498e+00 -3.5179348302759084e+00
+   19  1.5355837134891335e+00  2.6255292349555996e+00 -4.2353987775907820e+00
+   20  2.7727573004960764e+00  3.6923910448057331e+00 -3.9330842458523567e+00
+   21  4.9040128097611282e+00 -4.0752348192998742e+00 -3.6210314741040888e+00
+   22  4.3582355555035486e+00 -4.2126119428105140e+00 -4.4612844198387114e+00
+   23  5.7439382850855170e+00 -3.5821957939653362e+00 -3.8766361297558971e+00
+   24  2.0689243589260014e+00  3.1513346914908205e+00  3.1550389767665203e+00
+   25  1.3045351340666116e+00  3.2665125708708889e+00  2.5111855275754800e+00
+   26  2.5809237403634482e+00  4.0117602606068141e+00  3.2212060530163864e+00
+   27 -1.9611343134182779e+00 -4.3563411935660996e+00  2.1098293111593480e+00
+   28 -2.7473562684449138e+00 -4.0200819932443128e+00  1.5830052163349162e+00
+   29 -1.3126000190352287e+00 -3.5962518039727378e+00  2.2746342468394127e+00
+run_vel: ! |2
+    1  7.7878588734526198e-04  5.8382345680427130e-04 -2.1588360870901697e-04
+    2  2.7133298635754447e-03  4.6080941432587817e-03  3.6012143490662431e-03
+    3 -1.2735533433080959e-03  1.6040104178824128e-03 -3.2928787663304100e-04
+    4 -9.2790908405729388e-04 -1.2743370998098266e-03 -4.0998381156616033e-03
+    5 -1.1797079389975749e-03  7.3369545190079568e-04  8.9682557646519266e-05
+    6 -3.0901428918666851e-04  1.2686815717087763e-03  8.0263701588449308e-04
+    7 -1.1028454231743601e-04 -7.7279598321444340e-04 -7.6700101339104750e-04
+    8  3.9071065119356116e-04 -8.2032217860919109e-04  1.5725797910453806e-04
+    9  1.2479299632287711e-03 -2.6813940130008974e-03  1.1324196703928796e-03
+   10  4.5021559737281377e-04  4.8844497171634344e-04 -2.2646836122846916e-04
+   11 -3.6939982362589797e-04 -1.5494557630536987e-03 -2.8969796085021034e-03
+   12  1.0852092126307005e-03 -6.5651598379105566e-04 -1.2902212798795269e-03
+   13  4.0758327867858645e-03  3.4838016716369673e-03 -7.6258549719693985e-04
+   14 -1.3799533732466697e-04 -4.0861534316170862e-03 -3.9126867377128425e-03
+   15 -4.3297938711093853e-03 -3.2008147343211384e-03  3.2244512840176650e-03
+   16 -9.6589991406029584e-05 -5.0702273154864109e-04  1.5014598698974305e-03
+   17  6.5701621273287663e-04  3.6121026772938211e-04  8.4012943587149819e-04
+   18 -8.0066194144632968e-04 -8.6271665406919022e-04 -1.4482973852517659e-03
+   19  1.2452388413347042e-03 -2.5061108560376941e-03  7.2998638677115694e-03
+   20  3.5930058301559932e-03  3.6938856643002412e-03  3.2322734436995241e-03
+   21 -1.4689171694767468e-03 -2.7352531122827996e-04  7.0581004752321775e-04
+   22 -7.0694198156340390e-03 -4.2577150557873162e-03  2.8079073381937999e-04
+   23  6.0446966473114254e-03 -1.4000132185293601e-03  2.5819751444891522e-03
+   24  3.1926504097853274e-04 -9.9445515850083571e-04  1.5000252605154639e-04
+   25  1.3789938296094050e-04 -4.4335889216404701e-03 -8.1807768663880035e-04
+   26  2.0485906001141111e-03  2.7813359981121301e-03  4.3245729315533402e-03
+   27  4.5604045866279167e-04 -1.0305531425500631e-03  2.1187980949232823e-04
+   28 -6.2544520799773665e-03  1.4127711082282343e-03 -1.8429822100198981e-03
+   29  6.4110649930657559e-04  3.1273432105699108e-03  3.7253670414334056e-03
+...

unittest/force-styles/tests/fix-timestep-aveforce-variable.yaml

@@ -0,0 +1,81 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 20:59:48 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix aveforce
+pre_commands: ! ""
+post_commands: ! |
+  fix init all store/state 0 x y z
+  variable xforce delete
+  #  variable xforce atom f_init[1]
+  variable zforce delete
+  variable zforce equal 0.1*step/10.0
+  fix move all nve
+  fix test solute aveforce 0.0 0.0 v_zforce
+input_file: in.fourmol
+natoms: 29
+global_vector: ! |-
+  3 0.030693295891580874 0.026836837377516076 -0.017872935896505737
+run_pos: ! |2
+    1 -2.7837937276374769e-01  2.4738383080233710e+00 -1.7245068722373783e-01
+    2  3.0739712238707101e-01  2.9607815224227170e+00 -8.4973098421627558e-01
+    3 -6.9690101126080417e-01  1.2472691577163619e+00 -6.2300862263309786e-01
+    4 -1.5790176115307302e+00  1.4890260670945250e+00 -1.2569484179207073e+00
+    5 -8.9737740636568974e-01  9.3719010558185345e-01  4.0242062664480416e-01
+    6  2.9350792503008483e-01  2.2974401387687254e-01 -1.2827161649449292e+00
+    7  3.3997804713006152e-01 -1.0662949214735505e-02 -2.4648543569856689e+00
+    8  1.1649000306414976e+00 -4.8538184973259202e-01 -6.7629403928031329e-01
+    9  1.3802414668449392e+00 -2.5898474747389350e-01  2.7100522945871652e-01
+   10  2.0194286609798424e+00 -1.4274059705413773e+00 -9.6780024162469869e-01
+   11  1.7922388743934128e+00 -1.9901622383556437e+00 -1.8898926807209038e+00
+   12  3.0051950803427814e+00 -4.9053240747638371e-01 -1.6214583279043955e+00
+   13  4.0528786674690629e+00 -8.9431095488385026e-01 -1.6400059550118105e+00
+   14  2.6030389141569561e+00 -4.1602849467553166e-01 -2.6633027845430655e+00
+   15  2.9669715603428100e+00  5.5698249500838870e-01 -1.2373522300771980e+00
+   16  2.6515621187466172e+00 -2.3967112637940153e+00  3.5899223548061639e-02
+   17  2.2323104172824300e+00 -2.1015590960372079e+00  1.1508660592382556e+00
+   18  2.1369701683121547e+00  3.0158507352282142e+00 -3.5179348302744962e+00
+   19  1.5355837134890704e+00  2.6255292349554118e+00 -4.2353987775904800e+00
+   20  2.7727573004960222e+00  3.6923910448056452e+00 -3.9330842458522732e+00
+   21  4.9040128097612312e+00 -4.0752348192998804e+00 -3.6210314741043286e+00
+   22  4.3582355555035486e+00 -4.2126119428105113e+00 -4.4612844198387211e+00
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+run_vel: ! |2
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+   29  6.4110649918605221e-04  3.1273432104571073e-03  3.7253670415284034e-03
+...

unittest/force-styles/tests/fix-timestep-nph.yaml

@@ -0,0 +1,76 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:15 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix nph
+pre_commands: ! ""
+post_commands: ! |
+  fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
+input_file: in.fourmol
+natoms: 29
+global_scalar: 157.324342558061
+global_vector: ! |-
+  24 0.03782582730845563 0.03782582730845563 0.08149262752796986 0.028119558903421393 0.028119558903421393 0.0527171493109954 0.10922307816947409 0.0034329971508844604 -0.00019663936227634895 0.16528845193168182 0.011258118934021979 -0.0001767050030808935 0.002791882968285112 0.002791882968285112 0.002791882968285112 23.569551012162435 23.569551012162435 82.8396274600218 0.021704883273300262 0.000682207493931851 -3.9076305819928785e-05 27.145514121895616 0.12593449698077608 3.1024924904494816e-05
+run_pos: ! |2
+    1 -2.8141343498751503e-01  2.5848081694761129e+00 -1.8309382462779311e-01
+    2  3.1986473504266399e-01  3.0737731697045190e+00 -9.2489246315700946e-01
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+    6  2.6415890533356734e-01  2.8624440159113274e-01 -1.3488296480747550e+00
+    7  3.5416346111915775e-01 -2.1111661328320430e-02 -2.7296432449044277e+00
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+   29 -1.3613559351366451e+00 -3.7380527823491150e+00  2.4606149196874831e+00
+run_vel: ! |2
+    1  7.6565961842874073e-03  1.3080850909322607e-02  1.8328859839073495e-03
+    2  1.8760112180452771e-03  2.5666078592533645e-03  2.8834568739837534e-03
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+    8  6.3829935675636983e-03 -2.2482453728018686e-03  2.9450232742979827e-02
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+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-npt_aniso.yaml

@@ -0,0 +1,76 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:15 202
+epsilon: 2e-12
+prerequisites: ! |
+  atom full
+  fix npt
+pre_commands: ! ""
+post_commands: ! |
+  fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
+input_file: in.fourmol
+natoms: 29
+global_scalar: 343.095604765377
+global_vector: ! |-
+  36 1.4104106041871818 5.544125660512262 27.686084418162828 0.7043226445808922 1.523498251021069 24.83175835256217 0.059984390584387294 0.05988360800662691 0.1289951938025459 0.033166868532850516 0.032616875459535025 0.060704622622279256 0.31065873375184067 0.031231059239067528 4.6799092315332296e-05 0.38632917344330703 0.08291085151805419 0.0013258269540048562 23.54333018009125 1.1017323658211893 5.501797245253877 4.140336471802744 0.230619999607791 61.267194471795534 0.004636061307993073 0.004636061307993073 0.004636061307993073 24.59260327356766 23.7837469738805 82.38328256037414 0.061734311712517385 0.006206257016797189 9.299946980294684e-06 111.22164657602883 5.122678041400132 0.0013099297283524043
+run_pos: ! |2
+    1 -3.8261786782382412e-01  2.6468375260657648e+00 -1.1358866558857095e-01
+    2  2.3224967663088947e-01  3.1501493306692314e+00 -8.8938943152906980e-01
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+    6  1.9734054221674935e-01  2.8196998144870555e-01 -1.3563766651121183e+00
+    7  2.7036903761914299e-01 -4.1567476799251324e-03 -2.7533565699026079e+00
+    8  1.1502376941366608e+00 -5.0399607836818472e-01 -6.6654239812129035e-01
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+run_vel: ! |2
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+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
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+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-npt_iso.yaml

@@ -0,0 +1,76 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:15 202
+epsilon: 5e-13
+prerequisites: ! |
+  atom full
+  fix npt
+pre_commands: ! ""
+post_commands: ! |
+  fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
+input_file: in.fourmol
+natoms: 29
+global_scalar: 394.052580100464
+global_vector: ! |-
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+run_pos: ! |2
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+run_vel: ! |2
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+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-npt_tri.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:15 202
+epsilon: 5e-12
+prerequisites: ! |
+  atom full
+  fix npt
+pre_commands: ! ""
+post_commands: ! |
+  change_box all triclinic
+  fix test solute npt temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
+input_file: in.fourmol
+natoms: 29
+global_scalar: 354.174797856098
+global_vector: ! |-
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+run_pos: ! |2
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+run_vel: ! |2
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+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-nve.yaml

@@ -0,0 +1,73 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:15 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  fix nve
+pre_commands: ! ""
+post_commands: ! |
+  fix test solute nve
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
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+run_vel: ! |2
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+   16  1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02
+   17 -1.2896270000483427e-02  9.7527665388161232e-03  3.7296535433762990e-02
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-nvt.yaml

@@ -0,0 +1,76 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:15 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  fix nvt
+pre_commands: ! ""
+post_commands: ! |
+  fix test solute nvt temp 50.0 ${t_target} 1.0 mtk no tchain 1
+input_file: in.fourmol
+natoms: 29
+global_scalar: 161.082193606418
+global_vector: ! |-
+  4 6.3653490700601365 4.587389017747112 60.7164687353389 100.36572487107922
+run_pos: ! |2
+    1 -2.7696909697757566e-01  2.4783666916735787e+00 -1.7050542371974803e-01
+    2  3.0475247358534557e-01  2.9550852133930978e+00 -8.5567914575251569e-01
+    3 -6.9739816438327773e-01  1.2400856795511155e+00 -6.2409863799710530e-01
+    4 -1.5786703850642763e+00  1.4890498729340644e+00 -1.2508581595004804e+00
+    5 -8.9877759710952576e-01  9.3309797898528990e-01  4.0148904545172498e-01
+    6  2.7994521821983220e-01  2.4474061566700642e-01 -1.2668688023898995e+00
+    7  3.4059860024034672e-01 -1.3530530648175014e-02 -2.4844099316976083e+00
+    8  1.1674170384630289e+00 -4.8540349079508893e-01 -6.6471919231675081e-01
+    9  1.3785602765851699e+00 -2.5381883183281273e-01  2.7313723672550161e-01
+   10  2.0284846213605978e+00 -1.4380861607528830e+00 -9.7211494825708300e-01
+   11  1.7913946552248519e+00 -1.9888180233714230e+00 -1.8859590750369315e+00
+   12  3.0041472088806827e+00 -4.8958548297015908e-01 -1.6203323200317881e+00
+   13  4.0473595725538498e+00 -8.9804811680951135e-01 -1.6390213905369104e+00
+   14  2.6042857752267574e+00 -4.1148107203534806e-01 -2.6584020615701607e+00
+   15  2.9731795843276339e+00  5.6016006278471708e-01 -1.2404481641085223e+00
+   16  2.6589894088512205e+00 -2.4010363080271988e+00  1.5175729949308553e-02
+   17  2.2261096224365753e+00 -2.0982906145850206e+00  1.1642076197266931e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  7.8424070606032009e-04  1.6957423585177817e-03  5.3293987045553042e-04
+    2  2.8408938974665233e-04  6.3401186822596671e-05 -5.0702412121826309e-04
+    3 -7.1943682951293387e-04 -1.5812016081414803e-03 -4.2848459956300902e-04
+    4 -2.9398452847843030e-04 -5.5105638181201155e-04  3.0356108858991924e-04
+    5 -1.0153174695903785e-03 -1.0991397270447010e-03 -2.9745984673366986e-04
+    6 -4.2616664324255076e-03  4.9166230021219599e-03  3.9281549764140266e-03
+    7  1.2690465637066298e-04 -1.0201658940305772e-03 -5.4345368878308906e-03
+    8  8.3338080594941018e-04 -2.8041016920393470e-04  3.6768915167210169e-03
+    9  1.2557498735649483e-05  6.4724399795980240e-04  1.3767564856324000e-03
+   10  3.0640515606253464e-03 -3.1769374504099761e-03 -1.5482422096535847e-03
+   11 -4.5803506169263681e-04 -2.2647716135831678e-04  6.0288357252089534e-05
+   12  1.2114752302890638e-04  3.5392382149094706e-05 -1.8260516713062942e-04
+   13 -1.2777289076283452e-04  2.4386857088712753e-04 -2.2245290738142125e-06
+   14  3.7600485089664203e-04 -1.9387476208267205e-04 -1.5847965685025904e-05
+   15  2.5123165119885843e-04 -2.8708143347183168e-04  3.3015492480754400e-04
+   16  2.0107337298668473e-03 -1.3643226191731759e-03 -5.0826514203549545e-03
+   17 -1.4578784011733559e-03  1.0116087441418126e-03  3.9228519733530611e-03
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml

@@ -0,0 +1,74 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:44:09 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix press/berendsen
+pre_commands: ! ""
+post_commands: ! |
+  fix all solute nve
+  fix test solute press/berendsen iso 5000.0 5000.0 10000.0
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
+    1 -3.6091419640167377e-01  2.6210042442829291e+00 -1.4984543782111359e-01
+    2  2.4583442254128229e-01  3.1176398944387440e+00 -8.6300444750170513e-01
+    3 -8.1170826716459299e-01  1.3101828007635898e+00 -6.2713226307370373e-01
+    4 -1.7336960306857696e+00  1.5686697778612544e+00 -1.2852651188809725e+00
+    5 -1.0267873549947240e+00  9.8546732001318738e-01  4.4606118426580821e-01
+    6  2.0034867210734220e-01  2.9097282985659234e-01 -1.2794959682827871e+00
+    7  2.8299304139111126e-01 -9.8971366280871109e-03 -2.6079072079700492e+00
+    8  1.1567019406452035e+00 -5.0320777137791950e-01 -6.5066789277800829e-01
+    9  1.3732138945027508e+00 -2.5804705857834254e-01  3.1851554818701366e-01
+   10  2.0708419798525339e+00 -1.5132911463394798e+00 -9.9967437361937339e-01
+   11  1.8049815045625648e+00 -2.0813005716784030e+00 -1.9515807899323248e+00
+   12  3.0834039834618219e+00 -5.0557862158481992e-01 -1.6756212406218332e+00
+   13  4.1783682097723682e+00 -9.2652704672170039e-01 -1.6934491042591890e+00
+   14  2.6655292547319247e+00 -4.2915649775420750e-01 -2.7647457742559025e+00
+   15  3.0458718015659878e+00  5.8869699617545557e-01 -1.2691368849082085e+00
+   16  2.7270813732203978e+00 -2.5185818891185647e+00  2.4266264399741999e-02
+   17  2.2587656442341126e+00 -2.1904173482747842e+00  1.2714909120545990e+00
+   18  2.1722236548934637e+00  3.1811222422167020e+00 -3.6651558864447722e+00
+   19  1.5379398556770809e+00  2.7753418525421392e+00 -4.4335720571436505e+00
+   20  2.8297017791404011e+00  3.8806130275561390e+00 -4.1086350730387107e+00
+   21  5.0810595653127395e+00 -4.2726993761468854e+00 -3.7759986457351467e+00
+   22  4.5159944054286365e+00 -4.4096375699551125e+00 -4.6625229101194083e+00
+   23  5.9544012798554879e+00 -3.7485298730844976e+00 -4.0497269160892424e+00
+   24  2.0985901295728704e+00  3.3220427620224413e+00  3.3458828955531530e+00
+   25  1.2909018438727013e+00  3.4520688721361132e+00  2.6668745139627088e+00
+   26  2.6369964922780786e+00  4.2260159402561364e+00  3.4067459518439538e+00
+   27 -2.1362659018083896e+00 -4.5674848292640569e+00  2.2474082834952522e+00
+   28 -2.9552202082294778e+00 -4.2155356436588987e+00  1.6932958531971636e+00
+   29 -1.4526234281463211e+00 -3.7726615685777620e+00  2.4133434299397827e+00
+run_vel: ! |2
+    1  6.8612579444768231e-03  9.3588988693932805e-03 -2.4583492777823684e-04
+    2 -5.0360784274195033e-04  2.9726176692813336e-04  5.5601612371459462e-03
+    3 -4.7155832907463452e-03 -5.2759387113087341e-03 -1.2616380301006356e-03
+    4  9.0720438238635814e-04 -7.5770223054582126e-03  2.0478412627257941e-03
+    5 -9.5789948666970045e-03 -7.8707074219574475e-03 -7.9287843977473432e-03
+    6 -2.5864536864176637e-02  3.1782714744452420e-02  2.5357940964759636e-02
+    7  1.7503976604491542e-04 -6.5115623482965013e-03 -3.3939736089235235e-02
+    8  6.1789956534982508e-03 -3.2385611493897320e-03  2.5198707320088474e-02
+    9 -1.0477317219362496e-03  8.0710832498008555e-04  3.3332742003808645e-03
+   10  2.0007827220591145e-02 -1.7400965483689801e-02 -1.1413325470549929e-02
+   11 -3.3990745583665129e-03 -7.3619037098941514e-04  2.4449145139565686e-03
+   12  1.3760114048527200e-03 -8.1425901890779418e-04 -2.9046493957496202e-03
+   13 -2.5828376034205732e-03  7.7834697286519742e-03 -6.8243437049079190e-04
+   14  5.4336022535973862e-03 -6.1421574327034621e-03  1.3592225966609420e-03
+   15 -1.7549740615613416e-03 -1.1133323565619430e-02  4.2071260576439420e-03
+   16  1.0367443974825941e-02 -6.4589866626159186e-03 -2.8766731056347843e-02
+   17 -7.5963042220266912e-03  6.0593621716489411e-03  2.3127705683585555e-02
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-rattle_angle.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:21 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix rattle
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solvent rattle 1.0e-5 20 4 b 5 a 1
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |-
+  -6.7489444076122581e+01 -3.6466857275816793e+01 -4.1453650662488030e+01 -3.0881715538687999e+01 -2.8271646386126275e+01  1.8512924155867125e-01
+run_pos: ! |2
+    1 -2.7045559935221097e-01  2.4912159904412490e+00 -1.6695851634760922e-01
+    2  3.1004029578877490e-01  2.9612354630874571e+00 -8.5466363025011627e-01
+    3 -7.0398551512563201e-01  1.2305509950678348e+00 -6.2777526850896104e-01
+    4 -1.5818159336526965e+00  1.4837407818978032e+00 -1.2538710835933191e+00
+    5 -9.0719763671886688e-01  9.2652103888784798e-01  3.9954210492830977e-01
+    6  2.4831720377219527e-01  2.8313021315702186e-01 -1.2314233326160173e+00
+    7  3.4143527702622734e-01 -2.2646549532188382e-02 -2.5292291427264142e+00
+    8  1.1743552220275317e+00 -4.8863228684188359e-01 -6.3783432829693443e-01
+    9  1.3800524229360562e+00 -2.5274721027441394e-01  2.8353985886396749e-01
+   10  2.0510765212518995e+00 -1.4604063737408786e+00 -9.8323745028431875e-01
+   11  1.7878031941850188e+00 -1.9921863270751916e+00 -1.8890602447198563e+00
+   12  3.0063007040149974e+00 -4.9013350636226771e-01 -1.6231898103008302e+00
+   13  4.0515402958586257e+00 -8.9202011560301075e-01 -1.6400005529400123e+00
+   14  2.6066963345427290e+00 -4.1789253956770167e-01 -2.6634003609341543e+00
+   15  2.9695287185432337e+00  5.5422613169503154e-01 -1.2342022022205887e+00
+   16  2.6747029683763714e+00 -2.4124119045309693e+00 -2.3435744689915886e-02
+   17  2.2153577782070029e+00 -2.0897985186673269e+00  1.1963150798970605e+00
+   18  2.1373900776464936e+00  3.0170538457970628e+00 -3.5215797395725530e+00
+   19  1.5430025676651555e+00  2.6303296449949269e+00 -4.2266668834718990e+00
+   20  2.7636622208420851e+00  3.6827879501178424e+00 -3.9272659545237363e+00
+   21  4.9052192222681876e+00 -4.0732760101811269e+00 -3.6279255237131718e+00
+   22  4.3519818207040561e+00 -4.2184829355532472e+00 -4.4481958001084010e+00
+   23  5.7453761098416072e+00 -3.5841442260372478e+00 -3.8622042082027339e+00
+   24  2.0680414913289775e+00  3.1533722552525343e+00  3.1535500327643740e+00
+   25  1.3065720083112300e+00  3.2620808683235558e+00  2.5145299517967921e+00
+   26  2.5824112033661786e+00  4.0080581544027423e+00  3.2238053751629132e+00
+   27 -1.9611343130357310e+00 -4.3563411931359832e+00  2.1098293115523683e+00
+   28 -2.7473562684513424e+00 -4.0200819932379339e+00  1.5830052163433954e+00
+   29 -1.3126000191366676e+00 -3.5962518039489830e+00  2.2746342468733833e+00
+run_vel: ! |2
+    1  8.1705729507146642e-03  1.6516406093744641e-02  4.7902279090199888e-03
+    2  5.4501493276694407e-03  5.1791698760542655e-03 -1.4372929651720373e-03
+    3 -8.2298303446991499e-03 -1.2926552110646281e-02 -4.0984171815350119e-03
+    4 -3.7699042793691621e-03 -6.5722892086671888e-03 -1.1184640147877227e-03
+    5 -1.1021961023179821e-02 -9.8906780808723574e-03 -2.8410737186752391e-03
+    6 -3.9676664596302022e-02  4.6817059618450917e-02  3.7148492579484563e-02
+    7  9.1034031301509934e-04 -1.0128522664904629e-02 -5.1568252954671358e-02
+    8  7.9064703413713518e-03 -3.3507265483952130e-03  3.4557099321061970e-02
+    9  1.5644176069499445e-03  3.7365546445246702e-03  1.5047408832397751e-02
+   10  2.9201446099433200e-02 -2.9249578511256979e-02 -1.5018076911020584e-02
+   11 -4.7835964007472438e-03 -3.7481383012996799e-03 -2.3464103653896319e-03
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+   22 -1.5884120818688635e-03 -1.5258102513021705e-03  1.4829681808138718e-03
+   23  2.8156640545678882e-04 -3.9296161403347832e-03 -3.6141019321529006e-04
+   24  8.5788311101024021e-04 -9.4446252118115083e-04  5.5288135210022535e-04
+   25  1.6004033600709000e-03 -2.2093786373070566e-03 -5.4710565574674660e-04
+   26 -1.5640453234916207e-03  3.5755082486241615e-04  2.4453236849039262e-03
+   27  4.5604120291777391e-04 -1.0305523027099432e-03  2.1188058380935704e-04
+   28 -6.2544520861865490e-03  1.4127711176129324e-03 -1.8429821884795277e-03
+   29  6.4110631474916110e-04  3.1273432713407900e-03  3.7253671102111473e-03
+...

unittest/force-styles/tests/fix-timestep-rattle_bond.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:21 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix rattle
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute rattle 1.0e-5 20 4 m 4.00794
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |2-
+   3.9891557115890999e+00  3.7983351717152480e+00  7.6152694943743228e+01  5.7163462651523300e-01  3.0839737670745507e+01  3.0066936263232019e+01
+run_pos: ! |2
+    1 -2.6863205200662160e-01  2.4924200251053037e+00 -1.6940797171640173e-01
+    2  3.0314855494325726e-01  2.9555142432096928e+00 -8.4661597718762538e-01
+    3 -7.0471630526135653e-01  1.2320076232474173e+00 -6.3059972306932599e-01
+    4 -1.5777965340711875e+00  1.4826179820456016e+00 -1.2510232575394136e+00
+    5 -9.0838614372574067e-01  9.2479324973625643e-01  4.0580653202950134e-01
+    6  2.4793967906065856e-01  2.8343287430301523e-01 -1.2316652319085841e+00
+    7  3.4143850947000237e-01 -2.2651528366236746e-02 -2.5292473574049552e+00
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+   15  2.9701534707934725e+00  5.4105345536479910e-01 -1.2389976744608262e+00
+   16  2.6747027555918970e+00 -2.4124113563394012e+00 -2.3415671532678806e-02
+   17  2.2153595673079209e+00 -2.0898013762372751e+00  1.1963177401330007e+00
+   18  2.1369701694435119e+00  3.0158507393675174e+00 -3.5179348311269880e+00
+   19  1.5355837135166919e+00  2.6255292354443638e+00 -4.2353987776659867e+00
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+   24  2.0689243589978767e+00  3.1513346914192564e+00  3.1550389757754025e+00
+   25  1.3045351338498816e+00  3.2665125711118623e+00  2.5111855260643079e+00
+   26  2.5809237403158591e+00  4.0117602606099725e+00  3.2212060529034496e+00
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+   29 -1.3126000191565619e+00 -3.5962518039874860e+00  2.2746342468906682e+00
+run_vel: ! |2
+    1  7.7370763703885981e-03  1.5916623177089917e-02  5.0460584330822480e-03
+    2  6.5186940562006425e-03  6.0087223948100997e-03 -2.7579528931744326e-03
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+    7  9.1133487010599461e-04 -1.0132608633652495e-02 -5.1595915280728183e-02
+    8  7.0088514431851422e-03 -4.2477252839068919e-03  3.0986345119599783e-02
+    9  4.6374036922998555e-03  7.0470301756850907e-03  2.8627719728916035e-02
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+   21 -1.4689219027528956e-03 -2.7352134530947029e-04  7.0581593448005339e-04
+   22 -7.0694199260273143e-03 -4.2577148857392598e-03  2.8079115157198279e-04
+   23  6.0446963222438397e-03 -1.4000131442962716e-03  2.5819754631691500e-03
+   24  3.1926442964369685e-04 -9.9445591935644600e-04  1.5000033448111914e-04
+   25  1.3789825021844792e-04 -4.4335889596263511e-03 -8.1808100227326449e-04
+   26  2.0485904735292599e-03  2.7813359659683385e-03  4.3245727170611618e-03
+   27  4.5604110580961207e-04 -1.0305524671180935e-03  2.1188063421234097e-04
+   28 -6.2544520944132998e-03  1.4127711036803850e-03 -1.8429821866102578e-03
+   29  6.4110628696208052e-04  3.1273432221612541e-03  3.7253671295737062e-03
+...

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

@@ -0,0 +1,78 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:21 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  fix rigid
+pre_commands: ! ""
+post_commands: ! |
+  variable t_target delete
+  fix test all rigid group 2 solute solvent
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |-
+  -1.4245356937318927e+03 -1.4496493315649675e+03 -3.6144360984224963e+03  8.4840626828643849e+02  2.0318336761611764e+02 -6.0622397707969685e+02
+global_scalar: 15.7115214231781
+run_pos: ! |2
+    1 -2.7899546863891622e-01  2.4731857340328216e+00 -1.7290667740241872e-01
+    2  3.0296221610264007e-01  2.9517129916957545e+00 -8.5798904387772823e-01
+    3 -6.9368802364134852e-01  1.2445115421754183e+00 -6.2281111198650230e-01
+    4 -1.5764879647103172e+00  1.4919714415841274e+00 -1.2492069414674600e+00
+    5 -8.9434512967430013e-01  9.3651699743510730e-01  4.0191726558261431e-01
+    6  2.9454439634451690e-01  2.2724545792544065e-01 -1.2845195053960263e+00
+    7  3.4049112903270062e-01 -9.4655678322440595e-03 -2.4634480020857059e+00
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+   14  2.6035151245015831e+00 -4.0874995493218902e-01 -2.6555999074786611e+00
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+   16  2.6517373021566191e+00 -2.3957035508393720e+00  3.3389262100689376e-02
+   17  2.2311114924744988e+00 -2.1018393228798540e+00  1.1496088522377521e+00
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+   19  1.5353246655146275e+00  2.6305911186316124e+00 -4.2455871034737074e+00
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+   21  4.9043112657298868e+00 -4.0774268210397873e+00 -3.6200836396129810e+00
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+   25  1.3007297593169085e+00  3.2745259354179486e+00  2.5110163874103657e+00
+   26  2.5819416446099748e+00  4.0104903120756585e+00  3.2150249624526013e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  4.7093289825842518e-04  2.6351122778447999e-04 -4.4905093064114991e-04
+    2  4.9594625316470484e-04  9.4561370489631939e-05 -5.4581359894047949e-04
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+    9  2.1299362072601976e-04  1.6917140529157604e-04 -6.3528165037846039e-05
+   10  5.4261629412254251e-05 -9.4655528376811197e-05  1.0511362869146629e-04
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+   13  8.4523575162142323e-05 -4.0583135407330540e-04 -4.7551111331702706e-05
+   14  9.9954050381270240e-05 -4.2610816481298321e-04 -7.9255633594381333e-05
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+   16 -9.0958138549664179e-06  3.7774817121227626e-06  2.4035199548835075e-04
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+   23 -9.7629260480941438e-04 -1.3100872491594094e-03  7.2687284219704804e-04
+   24  4.3308126651259334e-04 -6.6527658087322747e-04  8.4451298670663595e-04
+   25  4.4565811905442911e-04 -5.1298436273584274e-04  8.5878867884521559e-04
+   26  5.9865972692022798e-04 -7.6385263287080316e-04  8.4259943226842134e-04
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+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

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

@@ -0,0 +1,78 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:21 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  fix rigid
+pre_commands: ! ""
+post_commands: ! |
+  variable t_target delete
+  fix test solvent rigid molecule
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |-
+  -4.9200116134790363e+01 -2.6907707565987732e+01 -6.0080860422282560e+00 -2.5620423972101747e+01 -1.3450224059984075e+01 -1.4947288487004844e+00
+global_scalar: 18.3405601674144
+run_pos: ! |2
+    1 -2.7993683669226832e-01  2.4726588069312840e+00 -1.7200860244148433e-01
+    2  3.0197083955402204e-01  2.9515239068888608e+00 -8.5689735572907566e-01
+    3 -6.9435377880558602e-01  1.2440473127136711e+00 -6.2233801468892025e-01
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+   16  2.6517554244980306e+00 -2.3957110424978438e+00  3.2908335999178327e-02
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+   25  1.3030170721374783e+00  3.2711173927682244e+00  2.5081940917429759e+00
+   26  2.5776230782480041e+00  4.0127347068243884e+00  3.2182355138709284e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  7.7867804888392077e-04  5.8970331623292821e-04 -2.2179517633030531e-04
+    2  2.7129529964126462e-03  4.6286427111164284e-03  3.5805549693846352e-03
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+    8  3.9060281273221989e-04 -8.1444231918053418e-04  1.5134641148324972e-04
+    9  1.2475530960659720e-03 -2.6608454451432528e-03  1.1117602907112732e-03
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+   23  2.6392672378804886e-04 -3.9375414431174760e-03 -3.6991583139728127e-04
+   24  8.6062827067890290e-04 -9.4179873474469259e-04  5.5396395550012367e-04
+   25  1.5933645477487557e-03 -2.2139156625681682e-03 -5.5078029695647412e-04
+   26 -1.5679561743998888e-03  3.5146224354725948e-04  2.4446924193334482e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

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

@@ -0,0 +1,78 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:21 202
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  fix rigid
+pre_commands: ! ""
+post_commands: ! |
+  variable t_target delete
+  fix test solute rigid single
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |-
+  -1.3754817466835852e+03 -1.4228425246165939e+03 -3.6087196201913630e+03  8.7407043149698166e+02  2.1665316519768876e+02 -6.0480791462031175e+02
+global_scalar: 4.53142303857031
+run_pos: ! |2
+    1 -2.7899546859693181e-01  2.4731857340428789e+00 -1.7290667720876129e-01
+    2  3.0296221616793595e-01  2.9517129917211555e+00 -8.5798904365355089e-01
+    3 -6.9368802362166315e-01  1.2445115422149753e+00 -6.2281111185285432e-01
+    4 -1.5764879646739509e+00  1.4919714416722003e+00 -1.2492069413381559e+00
+    5 -8.9434512967954460e-01  9.3651699743538708e-01  4.0191726569957620e-01
+    6  2.9454439635065854e-01  2.2724545796943085e-01 -1.2845195052894232e+00
+    7  3.4049112905311674e-01 -9.4655677385591108e-03 -2.4634480019885245e+00
+    8  1.1644354555589662e+00 -4.8367776651302741e-01 -6.7663643931660777e-01
+    9  1.3781717822376685e+00 -2.5332509534947545e-01  2.6864954447021527e-01
+   10  2.0186368605645773e+00 -1.4285861423742925e+00 -9.6712491246325638e-01
+   11  1.7929137227200924e+00 -1.9875455388074488e+00 -1.8836565351900403e+00
+   12  3.0032775230343129e+00 -4.8983022415935262e-01 -1.6190248016126150e+00
+   13  4.0448964161972292e+00 -9.0213155125606903e-01 -1.6385398398262687e+00
+   14  2.6035151245155346e+00 -4.0874995488538102e-01 -2.6555999073602141e+00
+   15  2.9761196776308703e+00  5.6287237451798355e-01 -1.2442626194416762e+00
+   16  2.6517373020764223e+00 -2.3957035509096416e+00  3.3389262134315478e-02
+   17  2.2311114923824862e+00 -2.1018393229879826e+00  1.1496088522768946e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  4.7093296226165759e-04  2.6351124312057328e-04 -4.4905063547614815e-04
+    2  4.9594635271877263e-04  9.4561409237138648e-05 -5.4581325723053584e-04
+    3  3.3306088119083106e-04  2.3224949911015489e-04 -2.3659435306900921e-04
+    4  3.3692332940286711e-04  2.1926824120529708e-04 -2.4716611858556546e-04
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+    6  2.0926870695908297e-04  2.6449376032441632e-05 -1.0508922741401441e-04
+    7  1.4629046128362895e-04 -1.6873362379723160e-04 -6.8353900724071678e-05
+    8  1.5844098346817962e-04  3.7728756087619151e-05 -1.9162577392849499e-05
+    9  2.1299357198253027e-04  1.6917133003966806e-04 -6.3528006071200595e-05
+   10  5.4261569071246100e-05 -9.4655546204698788e-05  1.0511372702289762e-04
+   11 -3.2194218121523160e-05 -2.2025090185602363e-04  2.0300208519292848e-04
+   12  1.2640585449263567e-04 -2.9851081600946788e-04 -7.9476186245575856e-05
+   13  8.4523551795102534e-05 -4.0583140303608248e-04 -4.7550925831931509e-05
+   14  9.9954071734163638e-05 -4.2610809338913916e-04 -7.9255453072662124e-05
+   15  2.4417483202630001e-04 -2.3521005781669064e-04 -2.4875292755152092e-04
+   16 -9.0959360838833471e-06  3.7773746063198897e-06  2.4035204669042528e-04
+   17  5.7507084250808007e-05  2.2629200960629450e-04  2.0686926033794596e-04
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

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

@@ -0,0 +1,76 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:16 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix setforce
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute setforce 0.0 NULL 0.1
+input_file: in.fourmol
+natoms: 29
+global_vector: ! |-
+  3 0.031196595768662405 0.027176378299685666 -0.018248127488959653
+run_pos: ! |2
+    1 -2.7837948059450057e-01  2.4915057595127261e+00 -1.7244621851040967e-01
+    2  3.0739674554684748e-01  2.9612812082059410e+00 -8.4971536723424157e-01
+    3 -6.9690113701142686e-01  1.2299989573015675e+00 -6.2300341128596803e-01
+    4 -1.5790179883709534e+00  1.4836808443213463e+00 -1.2569328009386738e+00
+    5 -8.9737778320591355e-01  9.2644076771112371e-01  4.0243624362683811e-01
+    6  2.9350779927946186e-01  2.9015340694208497e-01 -1.2827109535977994e+00
+    7  3.3997795272945847e-01 -2.6300572624749590e-02 -2.4648504448435284e+00
+    8  1.1648999228107455e+00 -4.8865966236488045e-01 -6.7628957056698502e-01
+    9  1.3802410900047160e+00 -2.5301023044453536e-01  2.7102084644075047e-01
+   10  2.0194285352292209e+00 -1.4622480415421317e+00 -9.6779503027756864e-01
+   11  1.7922384975531884e+00 -1.9922212161152444e+00 -1.8898770637388704e+00
+   12  3.0051949545921595e+00 -4.9025758702939209e-01 -1.6214531165572654e+00
+   13  4.0528782906288381e+00 -8.9202906696376694e-01 -1.6399903380297762e+00
+   14  2.6030385373167326e+00 -4.1792037250958114e-01 -2.6632871675610303e+00
+   15  2.9669711835025847e+00  5.5426020373538232e-01 -1.2373366130951635e+00
+   16  2.6515619929959935e+00 -2.4164580153507993e+00  3.5904434895191586e-02
+   17  2.2323103228818271e+00 -2.0866200178232570e+00  1.1508699713803967e+00
+   18  2.1369701651509190e+00  3.0158507318424936e+00 -3.5179348274555937e+00
+   19  1.5355837133081183e+00  2.6255292347922397e+00 -4.2353987772399497e+00
+   20  2.7727573004039123e+00  3.6923910447382959e+00 -3.9330842457623234e+00
+   21  4.9040128090518982e+00 -4.0752348190254066e+00 -3.6210314733741300e+00
+   22  4.3582355554811203e+00 -4.2126119427992510e+00 -4.4612844197913537e+00
+   23  5.7439382850543934e+00 -3.5821957939727862e+00 -3.8766361297296963e+00
+   24  2.0689243587550665e+00  3.1513346917712659e+00  3.1550389764758857e+00
+   25  1.3045351337111810e+00  3.2665125710954817e+00  2.5111855269473398e+00
+   26  2.5809237403311265e+00  4.0117602606155351e+00  3.2212060529773248e+00
+   27 -1.9611343135760269e+00 -4.3563411936812422e+00  2.1098293111769051e+00
+   28 -2.7473562684448014e+00 -4.0200819932539504e+00  1.5830052163387485e+00
+   29 -1.3126000190074181e+00 -3.5962518039956493e+00  2.2746342468316909e+00
+run_vel: ! |2
+    1  7.7867804888392077e-04  1.7047228530841809e-02 -2.1582089259505630e-04
+    2  2.7129529964126462e-03  5.2784482698423644e-03  3.6014335254494771e-03
+    3 -1.2736791029204805e-03 -1.3974541598892314e-02 -3.2921473803217605e-04
+    4 -9.2828595122009308e-04 -6.6991688238371011e-03 -4.0996189392783757e-03
+    5 -1.1800848061603740e-03 -1.0047153968619136e-02  8.9901734029750995e-05
+    6 -3.0914004879905335e-04  5.9226312312574469e-02  8.0271015448535863e-04
+    7 -1.1037894966874103e-04 -1.6457202942861592e-02 -7.6694610847002475e-04
+    8  3.9060281273221989e-04 -3.3092081140500625e-03  1.5732069521849873e-04
+    9  1.2475530960659720e-03  3.1932872333445845e-03  1.1326388467761117e-03
+   10  4.5008983776042893e-04 -3.2706161456987362e-02 -2.2639522262760407e-04
+   11 -3.6977669078869707e-04 -3.8208979405711181e-03 -2.8967604321188693e-03
+   12  1.0850834530183159e-03 -5.9865405325318095e-04 -1.2901481412786638e-03
+   13  4.0754559196230639e-03  5.8000556188644737e-03 -7.6236632081370817e-04
+   14 -1.3837220448746613e-04 -5.8513645592199954e-03 -3.9124675613296149e-03
+   15 -4.3301707382721859e-03 -5.7874916835632612e-03  3.2246704604008991e-03
+   16 -9.6715751018414326e-05 -2.0337180407622942e-02  1.5015330084982936e-03
+   17  6.5692180538157174e-04  1.5347761197837848e-02  8.4018434079252094e-04
+   18 -8.0066836980328829e-04 -8.6272352268198973e-04 -1.4482916287850436e-03
+   19  1.2452384523271498e-03 -2.5061112055692661e-03  7.2998645869741070e-03
+   20  3.5930056005389279e-03  3.6938854790338886e-03  3.2322736694535342e-03
+   21 -1.4689186150745120e-03 -2.7352475069894054e-04  7.0581153530664112e-04
+   22 -7.0694198605565570e-03 -4.2577150334417316e-03  2.8079083578864353e-04
+   23  6.0446965741464556e-03 -1.4000132401387128e-03  2.5819752034683392e-03
+   24  3.1926469085296537e-04 -9.9445460268275231e-04  1.5000192558511910e-04
+   25  1.3789867280959912e-04 -4.4335884662300897e-03 -8.1807894939305860e-04
+   26  2.0485905358907184e-03  2.7813360186345780e-03  4.3245728521738580e-03
+   27  4.5604013457189150e-04 -1.0305533784689190e-03  2.1187984562018490e-04
+   28 -6.2544520812349144e-03  1.4127710889363602e-03 -1.8429822031806322e-03
+   29  6.4110655335636812e-04  3.1273431604200374e-03  3.7253670254479500e-03
+...

unittest/force-styles/tests/fix-timestep-setforce-region.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 15:15:21 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix setforce
+pre_commands: ! ""
+post_commands: ! |
+  region half block 0 EDGE EDGE EDGE EDGE EDGE
+  fix move all nve
+  fix test solute setforce 0.0 0.0 0.0 region half
+input_file: in.fourmol
+natoms: 29
+global_vector: ! |-
+  3 30.2599905309868 33.68278530642225 -29.246531241430393
+run_pos: ! |2
+    1 -2.7049035247384523e-01  2.4911810898708389e+00 -1.6691641634960069e-01
+    2  3.0739674554684748e-01  2.9607811923110940e+00 -8.4973624579030649e-01
+    3 -7.0353916519192539e-01  1.2301035175216133e+00 -6.2811850060979157e-01
+    4 -1.5818280599335734e+00  1.4837673105082276e+00 -1.2538397846300477e+00
+    5 -9.0717031790556124e-01  9.2648976564062635e-01  3.9953566633035209e-01
+    6  2.9350779927946186e-01  2.2974390371946465e-01 -1.2827179207187822e+00
+    7  3.3997795272945847e-01 -1.0663031909560207e-02 -2.4648556750396611e+00
+    8  1.1648999228107455e+00 -4.8538194419221331e-01 -6.7629554485072030e-01
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+   12  3.0051949545921595e+00 -4.9053251763379130e-01 -1.6214600836782489e+00
+   13  4.0528782906288381e+00 -8.9431128499547308e-01 -1.6400112165858416e+00
+   14  2.6030385373167326e+00 -4.1602882478715481e-01 -2.6633080461170948e+00
+   15  2.9669711835025847e+00  5.5698216489676589e-01 -1.2373574916512289e+00
+   16  2.6515619929959935e+00 -2.3967113739514225e+00  3.5897467774208235e-02
+   17  2.2323103228818271e+00 -2.1015591787320327e+00  1.1508647411842645e+00
+   18  2.1369701686610401e+00  3.0158507356865694e+00 -3.5179348303585480e+00
+   19  1.5355837135232193e+00  2.6255292349839952e+00 -4.2353987776244075e+00
+   20  2.7727573004961963e+00  3.6923910448188275e+00 -3.9330842458397517e+00
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+   24  2.0689243586287684e+00  3.1513346918425076e+00  3.1550389761993376e+00
+   25  1.3045351332139172e+00  3.2665125707733642e+00  2.5111855259275875e+00
+   26  2.5809237402965892e+00  4.0117602605909184e+00  3.2212060529312576e+00
+   27 -1.9611343134166486e+00 -4.3563411935496905e+00  2.1098293111410187e+00
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+   29 -1.3126000190355391e+00 -3.5962518039701115e+00  2.2746342468355896e+00
+run_vel: ! |2
+    1  8.0968238327908306e-03  1.6439353504426914e-02  4.8774271710863440e-03
+    2  2.7129529964126462e-03  4.6286427111164284e-03  3.5805549693846352e-03
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+    8  3.9060281273221989e-04 -8.1444231918053418e-04  1.5134641148324972e-04
+    9  1.2475530960659720e-03 -2.6608454451432528e-03  1.1117602907112732e-03
+   10  4.5008983776042893e-04  4.9530197647538077e-04 -2.3336234361093645e-04
+   11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+   12  1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+   13  4.0754559196230639e-03  3.5043502394946119e-03 -7.8324487687854666e-04
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+   20  3.5930058351021075e-03  3.6938856958711494e-03  3.2322734653392029e-03
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+   22 -7.0694198156406830e-03 -4.2577150557698900e-03  2.8079073380301450e-04
+   23  6.0446966473130361e-03 -1.4000132185117897e-03  2.5819751444708279e-03
+   24  3.1926444029166840e-04 -9.9445445081424041e-04  1.5000138266644348e-04
+   25  1.3789768148904548e-04 -4.4335891153916762e-03 -8.1808099807448656e-04
+   26  2.0485904659168050e-03  2.7813359700824256e-03  4.3245727588882886e-03
+   27  4.5604046194129701e-04 -1.0305531094668544e-03  2.1187977265303768e-04
+   28 -6.2544520782408771e-03  1.4127711142458772e-03 -1.8429822149784341e-03
+   29  6.4110649875996400e-04  3.1273432160629365e-03  3.7253670337420121e-03
+...

unittest/force-styles/tests/fix-timestep-setforce-variable.yaml

@@ -0,0 +1,81 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:31:40 202
+epsilon: 2e-13
+prerequisites: ! |
+  atom full
+  fix setforce
+pre_commands: ! ""
+post_commands: ! |
+  fix init all store/state 0 x y z
+  variable xforce delete
+  variable xforce atom f_init[1]
+  variable zforce delete
+  variable zforce equal 0.1*step/10.0
+  fix move all nve
+  fix test solute setforce v_xforce NULL v_zforce
+input_file: in.fourmol
+natoms: 29
+global_vector: ! |-
+  3 0.031197043446070438 0.027174896355546707 -0.0182497728803952
+run_pos: ! |2
+    1 -2.7839620481540395e-01  2.4915057673839494e+00 -1.7245062454466442e-01
+    2  3.0745979269788315e-01  2.9612799003321073e+00 -8.4973076516933943e-01
+    3 -6.9694951347924872e-01  1.2299993897604549e+00 -6.2300854953769325e-01
+    4 -1.5793472769015238e+00  1.4836803404053602e+00 -1.2569481988737716e+00
+    5 -8.9756464996015772e-01  9.2644083748828165e-01  4.0242084569174030e-01
+    6  2.9352829139925574e-01  2.9015145323915886e-01 -1.2827160918495246e+00
+    7  3.3999574578926306e-01 -2.6300640916517719e-02 -2.4648543021131757e+00
+    8  1.1649694705659248e+00 -4.8866051448760073e-01 -6.7629397660123991e-01
+    9  1.3805287434723772e+00 -2.5300998557235649e-01  2.7100544850565261e-01
+   10  2.0195691685418340e+00 -1.4622448609143475e+00 -9.6780016852929396e-01
+   11  1.7926128454807839e+00 -1.9922215118728828e+00 -1.8898924616739676e+00
+   12  3.0054041789622765e+00 -4.9025864489097593e-01 -1.6214582548089909e+00
+   13  4.0537227713022892e+00 -8.9202793537180580e-01 -1.6400057359648736e+00
+   14  2.6035820719573719e+00 -4.1791903022039290e-01 -2.6633025654961284e+00
+   15  2.9675924523988120e+00  5.5426053668143505e-01 -1.2373520110302618e+00
+   16  2.6517467440046008e+00 -2.4164567727480781e+00  3.5899296643466388e-02
+   17  2.2324270083733913e+00 -2.0866208488166604e+00  1.1508661141107490e+00
+   18  2.1369701651563577e+00  3.0158507318463847e+00 -3.5179348274587312e+00
+   19  1.5355837133083070e+00  2.6255292347928294e+00 -4.2353987772404720e+00
+   20  2.7727573004041375e+00  3.6923910447383275e+00 -3.9330842457623802e+00
+   21  4.9040128090474138e+00 -4.0752348190131000e+00 -3.6210314733626974e+00
+   22  4.3582355554811585e+00 -4.2126119427988371e+00 -4.4612844197907773e+00
+   23  5.7439382850538623e+00 -3.5821957939720512e+00 -3.8766361297289245e+00
+   24  2.0689243587569925e+00  3.1513346917721052e+00  3.1550389764777305e+00
+   25  1.3045351337120681e+00  3.2665125710962655e+00  2.5111855269493146e+00
+   26  2.5809237403312411e+00  4.0117602606156098e+00  3.2212060529774256e+00
+   27 -1.9611343135827304e+00 -4.3563411936860819e+00  2.1098293111801389e+00
+   28 -2.7473562684450474e+00 -4.0200819932540828e+00  1.5830052163388388e+00
+   29 -1.3126000190081526e+00 -3.5962518039961902e+00  2.2746342468323033e+00
+run_vel: ! |2
+    1  7.6195382798044376e-04  1.7047294266563661e-02 -2.1940546283620574e-04
+    2  2.7760001474483962e-03  5.2757744130340666e-03  3.5889063918105712e-03
+    3 -1.3220555707422056e-03 -1.3973728740579328e-02 -3.3339501062217507e-04
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+    6 -2.8864792900532157e-04  5.9222680386688660e-02  7.9852988189535858e-04
+    7 -9.2585889864279630e-05 -1.6457340485619719e-02 -7.7008422614923192e-04
+    8  4.6015056791200718e-04 -3.3109316498999594e-03  1.5373612497734929e-04
+    9  1.5352065637273457e-03  3.1937624988604553e-03  1.1201117131372088e-03
+   10  5.9072315037472388e-04 -3.2700043246480542e-02 -2.3057549521760353e-04
+   11  4.5712368059701517e-06 -3.8214916428847890e-03 -2.9092875657577752e-03
+   12  1.2943078231358680e-03 -6.0079494716434921e-04 -1.2943284138686624e-03
+   13  4.9199365930735345e-03  5.8023312918586692e-03 -7.7489345445261120e-04
+   14  4.0516243615214899e-04 -5.8486182036653431e-03 -3.9249946949685144e-03
+   15 -3.7089018420464036e-03 -5.7868019097368261e-03  3.2121433267619931e-03
+   16  8.8035257588441089e-05 -2.0334633672149962e-02  1.4973527359082950e-03
+   17  7.7360729694572576e-04  1.5346061058559362e-02  8.3704622311331378e-04
+   18 -8.0066835867995026e-04 -8.6272351468143541e-04 -1.4482916352603645e-03
+   19  1.2452384527498459e-03 -2.5061112043225221e-03  7.2998645858971855e-03
+   20  3.5930056010593471e-03  3.6938854791676847e-03  3.2322736692798068e-03
+   21 -1.4689186242560829e-03 -2.7352472551473247e-04  7.0581155868180371e-04
+   22 -7.0694198604028301e-03 -4.2577150325890274e-03  2.8079083711864800e-04
+   23  6.0446965730643750e-03 -1.4000132386422566e-03  2.5819752050698025e-03
+   24  3.1926469474555008e-04 -9.9445460100738717e-04  1.5000192930508560e-04
+   25  1.3789867459853888e-04 -4.4335884646610046e-03 -8.1807894538992332e-04
+   26  2.0485905361409002e-03  2.7813360188135763e-03  4.3245728523802927e-03
+   27  4.5604012089853278e-04 -1.0305533883296402e-03  2.1187985225197545e-04
+   28 -6.2544520817733613e-03  1.4127710886673889e-03 -1.8429822030169415e-03
+   29  6.4110655177640171e-04  3.1273431592077948e-03  3.7253670266864263e-03
+...

unittest/force-styles/tests/fix-timestep-shake_angle.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:22 202
+epsilon: 2e-12
+prerequisites: ! |
+  atom full
+  fix shake
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solvent shake 1.0e-5 20 4 b 5 a 1
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |-
+  -6.7489461181454146e+01 -3.6466852749734755e+01 -4.1453635345326461e+01 -3.0881721833345594e+01 -2.8271651455044346e+01  1.8512237607314627e-01
+run_pos: ! |2
+    1 -2.7045559935221097e-01  2.4912159904412490e+00 -1.6695851634760922e-01
+    2  3.1004029578877490e-01  2.9612354630874571e+00 -8.5466363025011627e-01
+    3 -7.0398551512563190e-01  1.2305509950678348e+00 -6.2777526850896104e-01
+    4 -1.5818159336526965e+00  1.4837407818978032e+00 -1.2538710835933191e+00
+    5 -9.0719763671886688e-01  9.2652103888784798e-01  3.9954210492830977e-01
+    6  2.4831720377219527e-01  2.8313021315702191e-01 -1.2314233326160173e+00
+    7  3.4143527702622728e-01 -2.2646549532188483e-02 -2.5292291427264142e+00
+    8  1.1743552220275317e+00 -4.8863228684188353e-01 -6.3783432829693443e-01
+    9  1.3800524229360562e+00 -2.5274721027441394e-01  2.8353985886396749e-01
+   10  2.0510765212518995e+00 -1.4604063737408786e+00 -9.8323745028431875e-01
+   11  1.7878031941850188e+00 -1.9921863270751916e+00 -1.8890602447198563e+00
+   12  3.0063007040149974e+00 -4.9013350636226771e-01 -1.6231898103008302e+00
+   13  4.0515402958586257e+00 -8.9202011560301075e-01 -1.6400005529400123e+00
+   14  2.6066963345427290e+00 -4.1789253956770167e-01 -2.6634003609341543e+00
+   15  2.9695287185432337e+00  5.5422613169503154e-01 -1.2342022022205887e+00
+   16  2.6747029683763714e+00 -2.4124119045309693e+00 -2.3435744689915879e-02
+   17  2.2153577782070029e+00 -2.0897985186673269e+00  1.1963150798970605e+00
+   18  2.1373900776598025e+00  3.0170538458090777e+00 -3.5215797395691513e+00
+   19  1.5430025676356878e+00  2.6303296449526830e+00 -4.2266668834026815e+00
+   20  2.7636622208184249e+00  3.6827879501121257e+00 -3.9272659546065309e+00
+   21  4.9052192222610893e+00 -4.0732760101838785e+00 -3.6279255237118848e+00
+   22  4.3519818207211687e+00 -4.2184829355408970e+00 -4.4481958001387492e+00
+   23  5.7453761098528204e+00 -3.5841442260386134e+00 -3.8622042081775270e+00
+   24  2.0680414913305336e+00  3.1533722552494279e+00  3.1535500327659949e+00
+   25  1.3065720083048245e+00  3.2620808683257665e+00  2.5145299517926252e+00
+   26  2.5824112033663726e+00  4.0080581544129315e+00  3.2238053751606111e+00
+   27 -1.9611343130357310e+00 -4.3563411931359832e+00  2.1098293115523683e+00
+   28 -2.7473562684513424e+00 -4.0200819932379339e+00  1.5830052163433954e+00
+   29 -1.3126000191366676e+00 -3.5962518039489830e+00  2.2746342468733833e+00
+run_vel: ! |2
+    1  8.1705729507146694e-03  1.6516406093744648e-02  4.7902279090199758e-03
+    2  5.4501493276694424e-03  5.1791698760542673e-03 -1.4372929651720338e-03
+    3 -8.2298303446991464e-03 -1.2926552110646276e-02 -4.0984171815350275e-03
+    4 -3.7699042793691569e-03 -6.5722892086671888e-03 -1.1184640147877201e-03
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+    7  9.1034031301506118e-04 -1.0128522664904683e-02 -5.1568252954671344e-02
+    8  7.9064703413713640e-03 -3.3507265483952125e-03  3.4557099321061942e-02
+    9  1.5644176069499448e-03  3.7365546445246702e-03  1.5047408832397751e-02
+   10  2.9201446099433169e-02 -2.9249578511256962e-02 -1.5018076911020577e-02
+   11 -4.7835964007472464e-03 -3.7481383012996786e-03 -2.3464103653896310e-03
+   12  2.2696453008391230e-03 -3.4774279616438269e-04 -3.0640765817961284e-03
+   13  2.7531739986205606e-03  5.8171065863360308e-03 -7.9467449090663456e-04
+   14  3.5246182341718778e-03 -5.7939994947008274e-03 -3.9478431580931327e-03
+   15 -1.8547943904014333e-03 -5.8554729842982909e-03  6.2938484741557809e-03
+   16  1.8681498891538875e-02 -1.3262465322856009e-02 -4.5638650127800932e-02
+   17 -1.2896270312366209e-02  9.7527665732632315e-03  3.7296535866542121e-02
+   18  3.6201702653131140e-04 -3.1019808758173800e-04  8.1201764037217537e-04
+   19  8.5112357208489992e-04 -1.4603354100514621e-03  1.0305255073350999e-03
+   20 -6.5417980186682713e-04  4.4256252972757129e-04  4.7856452381576193e-04
+   21 -1.3982466143572327e-03 -3.2420186877161783e-04  1.1419969006099733e-03
+   22 -1.5884121227847409e-03 -1.5258103137919276e-03  1.4829684065368715e-03
+   23  2.8156656234650006e-04 -3.9296160890725804e-03 -3.6141001623026133e-04
+   24  8.5788312813832768e-04 -9.4446247923316430e-04  5.5288134920163914e-04
+   25  1.6004032839658105e-03 -2.2093787045529070e-03 -5.4710568918423246e-04
+   26 -1.5640453157606073e-03  3.5755072465497545e-04  2.4453237299123754e-03
+   27  4.5604120291777391e-04 -1.0305523027099432e-03  2.1188058380935704e-04
+   28 -6.2544520861865490e-03  1.4127711176129324e-03 -1.8429821884795277e-03
+   29  6.4110631474916110e-04  3.1273432713407900e-03  3.7253671102111473e-03
+...

unittest/force-styles/tests/fix-timestep-shake_bond.yaml

@@ -0,0 +1,77 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:22 202
+epsilon: 2e-12
+prerequisites: ! |
+  atom full
+  fix shake
+pre_commands: ! ""
+post_commands: ! |
+  fix move all nve
+  fix test solute shake 1.0e-5 20 4 m 4.00794
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |2-
+   4.1327164284089424e+00  4.1298776885725212e+00  7.7065049821613400e+01  7.3427739401911385e-01  3.1021321349896283e+01  3.0482918118325731e+01
+run_pos: ! |2
+    1 -2.6863205200661111e-01  2.4924200251053290e+00 -1.6940797171639235e-01
+    2  3.0314855494326542e-01  2.9555142432097057e+00 -8.4661597718762593e-01
+    3 -7.0471630526064610e-01  1.2320076232474950e+00 -6.3059972306981116e-01
+    4 -1.5777965340724665e+00  1.4826179820449468e+00 -1.2510232575370359e+00
+    5 -9.0838614372668147e-01  9.2479324973660515e-01  4.0580653202856448e-01
+    6  2.4793967906067266e-01  2.8343287430300662e-01 -1.2316652319085906e+00
+    7  3.4143850947000215e-01 -2.2651528366236535e-02 -2.5292473574049557e+00
+    8  1.1730749609547342e+00 -4.9001540353149414e-01 -6.4332649946665554e-01
+    9  1.3845859932367997e+00 -2.4786933347311280e-01  3.0357812296279302e-01
+   10  2.0524841105947438e+00 -1.4583699771497181e+00 -9.7983952239384009e-01
+   11  1.7850840352923725e+00 -1.9987544346588086e+00 -1.8998839983899150e+00
+   12  3.0095045212031324e+00 -4.8782153578051046e-01 -1.6261252340943422e+00
+   13  4.0351185088311912e+00 -8.8522351740468841e-01 -1.6398224375628421e+00
+   14  2.6123239686636546e+00 -4.1890190267071897e-01 -2.6495985815032790e+00
+   15  2.9701534707934574e+00  5.4105345536459837e-01 -1.2389976744606215e+00
+   16  2.6747027555918814e+00 -2.4124113563394083e+00 -2.3415671532674848e-02
+   17  2.2153595673079205e+00 -2.0898013762372747e+00  1.1963177401330016e+00
+   18  2.1369701694435119e+00  3.0158507393675174e+00 -3.5179348311269880e+00
+   19  1.5355837135166919e+00  2.6255292354443638e+00 -4.2353987776659867e+00
+   20  2.7727573004750279e+00  3.6923910448253729e+00 -3.9330842457663850e+00
+   21  4.9040128074584084e+00 -4.0752348173558683e+00 -3.6210314712921452e+00
+   22  4.3582355554470675e+00 -4.2126119427230533e+00 -4.4612844196479138e+00
+   23  5.7439382849367417e+00 -3.5821957939146403e+00 -3.8766361296113812e+00
+   24  2.0689243589978767e+00  3.1513346914192564e+00  3.1550389757754025e+00
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+   29 -1.3126000191565619e+00 -3.5962518039874860e+00  2.2746342468906682e+00
+run_vel: ! |2
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+    2  6.5175317085631830e-03  6.0077809909591315e-03 -2.7565762268061691e-03
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+    8  7.0089143878456980e-03 -4.2476532224071028e-03  3.0986626913844219e-02
+    9  4.6371837171993438e-03  7.0467783396206997e-03  2.8626734931872490e-02
+   10  3.0610207065038343e-02 -2.7619291009667819e-02 -1.2133094808158711e-02
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+   22 -7.0694199260273143e-03 -4.2577148857392598e-03  2.8079115157198279e-04
+   23  6.0446963222438397e-03 -1.4000131442962716e-03  2.5819754631691500e-03
+   24  3.1926442964369691e-04 -9.9445591935644600e-04  1.5000033448111903e-04
+   25  1.3789825021844792e-04 -4.4335889596263511e-03 -8.1808100227326449e-04
+   26  2.0485904735292599e-03  2.7813359659683385e-03  4.3245727170611618e-03
+   27  4.5604110580961207e-04 -1.0305524671180935e-03  2.1188063421234097e-04
+   28 -6.2544520944132998e-03  1.4127711036803850e-03 -1.8429821866102578e-03
+   29  6.4110628696208052e-04  3.1273432221612541e-03  3.7253671295737062e-03
+...

unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml

@@ -0,0 +1,75 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 07:12:16 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  fix temp/berendsen
+pre_commands: ! ""
+post_commands: ! |
+  fix all solute nve
+  fix test solute temp/berendsen 50.0 ${t_target} 1.0
+input_file: in.fourmol
+natoms: 29
+global_scalar: 140.500399901528
+run_pos: ! |2
+    1 -2.7309636642471763e-01  2.4861645745691683e+00 -1.6828848361402490e-01
+    2  3.0754156828804369e-01  2.9580811430810168e+00 -8.5566344544442696e-01
+    3 -7.0122770940380430e-01  1.2339445479551032e+00 -6.2630377656128777e-01
+    4 -1.5804472514360892e+00  1.4859973441832681e+00 -1.2520124052982806e+00
+    5 -9.0374947361394331e-01  9.2892484821615950e-01  4.0028294365544248e-01
+    6  2.6054522561991372e-01  2.6809488486741462e-01 -1.2454390553490415e+00
+    7  3.4113678304929385e-01 -1.8979558589829474e-02 -2.5116522993743571e+00
+    8  1.1716199786283663e+00 -4.8725335288759802e-01 -6.4822281049325703e-01
+    9  1.3792620285766666e+00 -2.5270770981342516e-01  2.7933353973879949e-01
+   10  2.0422906283128670e+00 -1.4518843639641870e+00 -9.7890931987345720e-01
+   11  1.7892476580970549e+00 -1.9906322518767001e+00 -1.8873753918956127e+00
+   12  3.0052861385021128e+00 -4.8980879715968567e-01 -1.6218666251486527e+00
+   13  4.0492389166811398e+00 -8.9494016256557662e-01 -1.6394908431361932e+00
+   14  2.6057881176374380e+00 -4.1473486027171080e-01 -2.6608124094383205e+00
+   15  2.9716736613290236e+00  5.5705022673260141e-01 -1.2371490367526674e+00
+   16  2.6686127048309953e+00 -2.4079062466699259e+00 -8.6769783148858658e-03
+   17  2.2194270729627537e+00 -2.0931602868129722e+00  1.1836986021579625e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  4.4822485045367504e-03  9.2630275931323714e-03  2.7690954442220936e-03
+    2  2.5115450429997297e-03  1.9432770966180499e-03 -1.6028636434240902e-03
+    3 -4.3937474121539854e-03 -7.7137150893059059e-03 -2.2604818247973606e-03
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+    6 -2.2469338308920575e-02  2.6184066673584038e-02  2.0084128049821442e-02
+    7  5.5310241062432727e-04 -5.4895662329791485e-03 -2.8451095082690465e-02
+    8  4.3820080553155973e-03 -1.7125373775392955e-03  1.9574889525765377e-02
+    9  6.1123931362892586e-04  2.7099585868545638e-03  8.3091915039055237e-03
+   10  1.6488027562775176e-02 -1.6715055435345464e-02 -8.4916986007994542e-03
+   11 -2.6493638654309275e-03 -1.8108088716662662e-03 -7.1397665423713101e-04
+   12  1.0553014594281446e-03 -4.9095325173559483e-05 -1.4582671613828872e-03
+   13  6.8186312546743191e-04  2.5433794096564773e-03 -2.8303405188633229e-04
+   14  2.0318309992730424e-03 -2.4195214229911048e-03 -1.4031089865427190e-03
+   15 -1.0420290545722850e-04 -2.6462739410254661e-03  2.8946287413495492e-03
+   16  1.0435719112539276e-02 -7.2849035729913086e-03 -2.5728092378723793e-02
+   17 -7.3214526097835405e-03  5.3566310662169067e-03  2.0611725900352998e-02
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-temp_csld.yaml

@@ -0,0 +1,75 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 14:54:04 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  fix temp/csld
+pre_commands: ! ""
+post_commands: ! |
+  fix all solute nve
+  fix test solute temp/csld 50.0 ${t_target} 1.0 62823
+input_file: in.fourmol
+natoms: 29
+global_scalar: 150.876840894722
+run_pos: ! |2
+    1 -2.7647311866382945e-01  2.4857065646723955e+00 -1.6617735618091201e-01
+    2  3.0499516303476115e-01  2.9537709384435074e+00 -8.5187606183120801e-01
+    3 -7.0089965540770716e-01  1.2370509246791983e+00 -6.2647646451254169e-01
+    4 -1.5876070862522318e+00  1.4894674416472973e+00 -1.2438382416135443e+00
+    5 -8.9863030307286906e-01  9.2993444238449641e-01  4.0139614242262101e-01
+    6  2.6366550703190161e-01  2.5947127019674543e-01 -1.2512838337828405e+00
+    7  3.4221776711736090e-01 -1.4779100592719932e-02 -2.4988762781276868e+00
+    8  1.1688893653924293e+00 -4.8751615364078732e-01 -6.5234814135314723e-01
+    9  1.3854061606109378e+00 -2.5750875741300600e-01  2.7829296074436094e-01
+   10  2.0360908951129288e+00 -1.4445619988253025e+00 -9.7534522309748062e-01
+   11  1.7825785169979784e+00 -1.9874255508702292e+00 -1.8881581493841835e+00
+   12  3.0057154639626575e+00 -4.9097688194559375e-01 -1.6180318028907086e+00
+   13  4.0485629820926592e+00 -8.9431038872519708e-01 -1.6345003838044976e+00
+   14  2.6060153448114884e+00 -4.1286533645721485e-01 -2.6584607156586810e+00
+   15  2.9703775066451663e+00  5.6063984758286523e-01 -1.2411803092256180e+00
+   16  2.6656970686950041e+00 -2.4008304027486727e+00  2.4324587822466010e-04
+   17  2.2170696923898499e+00 -2.0966249045214056e+00  1.1748374924569560e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1 -6.1518106640055098e-04  9.8413236728091859e-03  2.6821401423517848e-03
+    2  5.7584895033439311e-03 -6.4512016069715183e-03 -4.6331491821159322e-03
+    3 -4.3045744902141230e-03 -1.1357763612046034e-03 -1.5278167433944827e-03
+    4 -7.9024210036195315e-04  8.4724079430485693e-03  8.7245281838652239e-03
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+    6 -1.4815311727055615e-02  2.0221004909579707e-02  1.5396636244631938e-02
+    7  6.3241608228865333e-04 -1.0634159681637320e-03 -1.6769555657594071e-02
+    8  1.5893486075269094e-03 -6.1660323394415405e-04  1.3789272460195160e-02
+    9  7.4801357958314968e-03 -1.7324571377721242e-04  5.5874995558103397e-03
+   10  1.3183178250648638e-02 -7.4440255996034814e-03 -1.4024578089719738e-03
+   11 -3.6967525507180790e-03 -7.9577777641821126e-03 -2.0130547563199353e-03
+   12  1.7809421251718035e-03 -2.4228240354331847e-04 -2.9652050547483645e-03
+   13  4.3878889923020296e-04  3.8672876750012147e-03 -6.6580707926174529e-03
+   14 -5.2616323633526024e-04 -4.5860320088099964e-03  5.2733721735657773e-04
+   15 -2.1083712534527002e-03  2.9658835298400901e-03  9.1125829125389391e-04
+   16  6.3044701073886288e-03 -1.5176887611785819e-03 -1.7062686137992850e-02
+   17 -8.3474333369752789e-03  1.5146606349005583e-03  1.4823067912505096e-02
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-temp_csvr.yaml

@@ -0,0 +1,75 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 14:53:58 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  fix temp/csvr
+pre_commands: ! ""
+post_commands: ! |
+  fix all solute nve
+  fix test solute temp/csvr 50.0 ${t_target} 1.0 82573
+input_file: in.fourmol
+natoms: 29
+global_scalar: 138.691817964765
+run_pos: ! |2
+    1 -2.7280762260987462e-01  2.4866672893615482e+00 -1.6817690082511103e-01
+    2  3.0792532339926826e-01  2.9586317848907591e+00 -8.5537067987838589e-01
+    3 -7.0155509000995808e-01  1.2337201042383152e+00 -6.2645947625508680e-01
+    4 -1.5806259405926315e+00  1.4857183624992281e+00 -1.2524138927067634e+00
+    5 -9.0413749520933206e-01  9.2874389205720931e-01  4.0021691625350447e-01
+    6  2.5940135491607696e-01  2.6955443838876736e-01 -1.2440989174242931e+00
+    7  3.4115709633311569e-01 -1.9361196729511615e-02 -2.5133202867901732e+00
+    8  1.1718886190395006e+00 -4.8742160677430901e-01 -6.4725283909309406e-01
+    9  1.3794054639593258e+00 -2.5286053024356114e-01  2.7978731678256097e-01
+   10  2.0431332821795114e+00 -1.4526503498146288e+00 -9.7932641944253374e-01
+   11  1.7890934771379468e+00 -1.9908605501813910e+00 -1.8876922594986423e+00
+   12  3.0054411287235951e+00 -4.8987634219780540e-01 -1.6220627513203476e+00
+   13  4.0496794476606635e+00 -8.9447232940528654e-01 -1.6395816350351760e+00
+   14  2.6058661355197810e+00 -4.1525413418121015e-01 -2.6612700962724607e+00
+   15  2.9712318526989474e+00  5.5661112285831083e-01 -1.2366977651516922e+00
+   16  2.6691735451973395e+00 -2.4083535475815920e+00 -9.9660994024412010e-03
+   17  2.2190855332677919e+00 -2.0928268444165918e+00  1.1849187762465219e+00
+   18  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00
+   19  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00
+   20  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00
+   21  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
+   22  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
+   23  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
+   24  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00
+   25  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00
+   26  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00
+   27 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00
+   28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00
+   29 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00
+run_vel: ! |2
+    1  4.6937564710920216e-03  9.6555961564013804e-03  2.8708039254905881e-03
+    2  2.7267170444366185e-03  2.2058192686523290e-03 -1.5353913821082035e-03
+    3 -4.6306766915023894e-03 -7.9351414155915453e-03 -2.3497227140117419e-03
+    4 -2.0674867361574730e-03 -3.6722365151599765e-03  1.1155363952115448e-04
+    5 -6.3227892412089171e-03 -6.0246930339812061e-03 -1.6991048796308555e-03
+    6 -2.3313325205229000e-02  2.7197550589909671e-02  2.0738710039103190e-02
+    7  5.6010701530313550e-04 -5.7071338016654654e-03 -2.9476037762661333e-02
+    8  4.5357117797050145e-03 -1.7956042409071231e-03  2.0337353845153724e-02
+    9  6.9780844880996972e-04  2.7260623247486841e-03  8.7428367624614034e-03
+   10  1.7158823348639104e-02 -1.7353191765645898e-02 -8.8565471428928583e-03
+   11 -2.7754554284794915e-03 -1.9484853125617634e-03 -8.5708629159661183e-04
+   12  1.1446489442763310e-03 -8.1052477490650056e-05 -1.5736644561053304e-03
+   13  8.6708264237769490e-04  2.7906792431300104e-03 -3.2527835321513224e-04
+   14  2.1170915886558860e-03 -2.6750828934791800e-03 -1.6081787775879092e-03
+   15 -2.7969721465264459e-04 -2.8792217329085164e-03  3.1381108795769806e-03
+   16  1.0810115663068724e-02 -7.5713924362591457e-03 -2.6575629458356204e-02
+   17 -7.5547245737932044e-03  5.5628964952133871e-03  2.1384064341807719e-02
+   18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+   19 -6.9919768291957119e-04 -3.6060777270430031e-03  4.2833405289822791e-03
+   20  4.7777805013736515e-03  5.1003745845520452e-03  1.8002873923729241e-03
+   21 -9.5568188553430398e-04  1.6594630943762931e-04 -1.8199788009966615e-04
+   22 -3.3137518957653462e-03 -2.8683968287936054e-03  3.6384389958326871e-03
+   23  2.4209481134686401e-04 -4.5457709985051130e-03  2.7663581642115042e-03
+   24  2.5447450568861086e-04  4.8412447786110117e-04 -4.8021914527341357e-04
+   25  4.3722771097312743e-03 -4.5184411669545515e-03  2.5200952006556795e-03
+   26 -1.9250110555001179e-03 -3.0342169883610837e-03  3.5062814567984532e-03
+   27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
+   28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
+   29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
+...

unittest/force-styles/tests/fix-timestep-wall-harmonic_const.yaml

@@ -0,0 +1,81 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sun Aug  9 16:30:22 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  fix wall/harmonic
+pre_commands: ! |
+  boundary p f p
+post_commands: ! |
+  fix move all nve
+  fix test solute wall/harmonic ylo EDGE 100.0 0.0 5.0 yhi EDGE 100.0 0.0 5.0
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  7.2422093200265749e+02  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: 42.6997744353244
+global_vector: ! |-
+  2 0.0 161.92409617466126
+run_pos: ! |2
+    1 -2.7051715090682593e-01  2.4891718422041942e+00 -1.6687343912524535e-01
+    2  3.1037661579862175e-01  2.9347166386691113e+00 -8.5496435221221156e-01
+    3 -7.0402515865264603e-01  1.2304739304383521e+00 -6.2777422080240730e-01
+    4 -1.5818156002522876e+00  1.4837443919066966e+00 -1.2538703954644463e+00
+    5 -9.0719963033698159e-01  9.2651871779341399e-01  3.9954137559444142e-01
+    6  2.4831695467823400e-01  2.8312974957866005e-01 -1.2314232372542311e+00
+    7  3.4143527599853957e-01 -2.2646552136496162e-02 -2.5292291409504188e+00
+    8  1.1743552256787158e+00 -4.8863229191571117e-01 -6.3783432834416876e-01
+    9  1.3800524227031346e+00 -2.5274721005121037e-01  2.8353985882456578e-01
+   10  2.0510765220197009e+00 -1.4604063740411815e+00 -9.8323745080488900e-01
+   11  1.7878031944407509e+00 -1.9921863272886073e+00 -1.8890602447598965e+00
+   12  3.0063007038317027e+00 -4.9013350489718083e-01 -1.6231898106978369e+00
+   13  4.0515402959160571e+00 -8.9202011606485654e-01 -1.6400005529914481e+00
+   14  2.6066963345462244e+00 -4.1789253964874301e-01 -2.6634003608727506e+00
+   15  2.9695287185264685e+00  5.5422613167055734e-01 -1.2342022021669503e+00
+   16  2.6747029695037297e+00 -2.4124119054292041e+00 -2.3435746152831474e-02
+   17  2.2153577785010934e+00 -2.0897985186506944e+00  1.1963150794337314e+00
+   18  2.1369701704267587e+00  3.0158507413153752e+00 -3.5179348337454122e+00
+   19  1.5355837136075348e+00  2.6255292355297897e+00 -4.2353987779858038e+00
+   20  2.7727573003201997e+00  3.6923910440705336e+00 -3.9330842459619779e+00
+   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
+   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
+   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
+   24  2.0689243582618388e+00  3.1513346906720905e+00  3.1550389755134005e+00
+   25  1.3045351331892774e+00  3.2665125705550957e+00  2.5111855258151388e+00
+   26  2.5809237402747862e+00  4.0117602605470681e+00  3.2212060529139430e+00
+   27 -1.9611343130344261e+00 -4.3563411931314180e+00  2.1098293115505782e+00
+   28 -2.7473562684511403e+00 -4.0200819932374339e+00  1.5830052163432258e+00
+   29 -1.3126000191357743e+00 -3.5962518039473323e+00  2.2746342468733483e+00
+run_vel: ! |2
+    1  8.0432349631399738e-03  1.4401841389211066e-02  4.9594370365889035e-03
+    2  6.1330361195047721e-03 -2.0880295268721646e-02 -2.0467529305087974e-03
+    3 -8.3074380171099336e-03 -1.3074180712034022e-02 -4.0925567431707964e-03
+    4 -3.7694367867060308e-03 -6.5650784618522641e-03 -1.1170951231990066e-03
+    5 -1.1026343955717482e-02 -9.8958287307442903e-03 -2.8423479505575383e-03
+    6 -3.9677127674597606e-02  4.6816039080495052e-02  3.7148638820894170e-02
+    7  9.1033730239907995e-04 -1.0128528243740664e-02 -5.1568250829251872e-02
+    8  7.9064772413549398e-03 -3.3507427942055237e-03  3.4557101116794005e-02
+    9  1.5644169779778431e-03  3.7365552198096001e-03  1.5047408727814703e-02
+   10  2.9201446825927659e-02 -2.9249578944835358e-02 -1.5018077412006621e-02
+   11 -4.7835961594766378e-03 -3.7481385002840358e-03 -2.3464104088049835e-03
+   12  2.2696449755579802e-03 -3.4774139663753471e-04 -3.0640769495163694e-03
+   13  2.7531740375147762e-03  5.8171061651960156e-03 -7.9467453772152246e-04
+   14  3.5246182201851949e-03 -5.7939995452846345e-03 -3.9478431035191433e-03
+   15 -1.8547944555517618e-03 -5.8554729566882438e-03  6.2938485388423782e-03
+   16  1.8681499934669346e-02 -1.3262466149576241e-02 -4.5638651461858082e-02
+   17 -1.2896270037715951e-02  9.7527666092669871e-03  3.7296535331498307e-02
+   18 -8.0065791408039360e-04 -8.6270482947906340e-04 -1.4483041230016333e-03
+   19  1.2452390812060273e-03 -2.5061097279531165e-03  7.2998631045687349e-03
+   20  3.5930057934746205e-03  3.6938851526077707e-03  3.2322732077980764e-03
+   21 -1.4689219756964986e-03 -2.7352107824531023e-04  7.0581625180910238e-04
+   22 -7.0694199165145270e-03 -4.2577148692717476e-03  2.8079117911324980e-04
+   23  6.0446963236685126e-03 -1.4000131545098867e-03  2.5819754799379689e-03
+   24  3.1926371811980247e-04 -9.9445676110986795e-04  1.5000003249577247e-04
+   25  1.3789762510432095e-04 -4.4335895501596183e-03 -8.1808122106665057e-04
+   26  2.0485904106950122e-03  2.7813358601316666e-03  4.3245727251785618e-03
+   27  4.5604120562021776e-04 -1.0305522931718021e-03  2.1188058006115626e-04
+   28 -6.2544520854975879e-03  1.4127711193315995e-03 -1.8429821890767147e-03
+   29  6.4110631581209361e-04  3.1273432740202512e-03  3.7253671096581808e-03
+...

unittest/force-styles/tests/in.fourmol

@@ -11,6 +11,7 @@ variable  bond_style      index zero
 variable  angle_style     index zero
 variable  dihedral_style  index zero
 variable  improper_style  index zero
+variable  t_target        index 100.0
 
 atom_style       full
 atom_modify      map array

unittest/force-styles/tests/manybody-pair-extep.yaml

@@ -0,0 +1,155 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 09:00:37 202
+epsilon: 5e-13
+prerequisites: ! |
+  pair extep
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.manybody
+pair_style: extep
+pair_coeff: ! |
+  * * BN.extep B B B B N N N N
+extract: ! ""
+natoms: 64
+init_vdwl: -8.35953889724907
+init_coul: 0
+init_stress: ! |-
+  -9.8115086872000575e+01 -1.0128398153031480e+02 -1.0881402935898043e+02  7.9461199572646493e+00 -3.2762787278107325e+01 -1.5641130047291398e+01
+init_forces: ! |2
+    1  2.8704246522528534e+00 -2.5158713901236069e+00 -3.1338991761348565e+00
+    2  5.4298005053637333e-01  4.7444185957547402e-01  4.9183995636810107e-01
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  2.5616883699128561e+00 -3.0670822998764011e+00 -3.0884826352786678e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6 -5.4298005053637333e-01 -4.7444185957547402e-01 -4.9183995636810107e-01
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  8.2694765567825623e-01  7.1011340139400769e-01  8.5751501772639083e-01
+   10  2.2545170485085766e+00  1.6847863215171994e+00  1.8565708900567293e+00
+   11 -4.5234940269853707e+00  3.9182006350480973e+00 -3.4116479675848894e+00
+   12  6.6477152531862824e+00  7.1028944572559709e+00  6.4735353473875401e+00
+   13  3.6965463713071136e+00 -4.6283140364421040e+00  2.5541329498584995e+00
+   14  1.6320179250288405e+00 -5.1554502462134506e+00  2.4212631244532687e+00
+   15  4.8935900575274793e+00 -5.5128922816934178e+00  6.5552331566027036e+00
+   16 -1.7285049969758148e+00 -2.8684552795856764e+00 -1.0508353838204133e+01
+   17 -4.9192102562104667e+00 -4.2344391776702928e+00  4.0348184908165940e+00
+   18  5.3641759964254165e-01 -6.7511578321065513e-01 -6.2954970072283112e-01
+   19  9.5816388404941844e-01  9.1922300449767125e-01  1.3001444620872245e+00
+   20  6.8001633035507663e+00 -2.1796222286202616e+00 -1.2946419497176596e+00
+   21 -5.7159277391001162e-01  7.0900170254617534e-01  5.9983667629456983e-01
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+   23 -9.5816388404941844e-01 -9.1922300449767125e-01 -1.3001444620872245e+00
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+   28  2.5959096997075695e+00 -1.5765946517415950e+00 -6.5161213930722131e+00
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+   32  3.5175174267469946e-02 -3.3885919335520168e-02  2.9713024428261334e-02
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+   41  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   42  1.7508139448617936e+00  2.1291233814606501e+00  1.9253277895814989e+00
+   43 -9.6492210059402872e-01  4.0435872557440771e+00 -1.4177196542923785e+00
+   44 -3.8865349735374206e+00  3.4706639246962516e+00 -4.2778340145099989e+00
+   45  2.4062545755857512e+00 -2.8013229201486420e+00  2.9645038374798176e+00
+   46  4.0396668102814095e+00  3.2303132437225450e+00 -6.2942488324165637e+00
+   47 -1.4413324749917233e+00 -1.2422643355954339e+00 -1.5467841831874400e+00
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+   51  4.1630570000242368e+00 -4.7701717310517679e+00 -3.8285770885897943e+00
+   52 -7.5500766097307839e+00  7.3182236336369328e+00 -9.1379861332535484e+00
+   53 -4.4310348526491303e+00 -5.2765582583484907e+00 -5.9480999124653522e+00
+   54 -2.8704246522528534e+00  2.5158713901236069e+00  3.1338991761348565e+00
+   55 -4.4601465184962050e+00  4.9004158046803274e+00  4.1039303024985818e+00
+   56  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   57  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   58  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   59 -5.7904807551432027e+00 -5.3594366251831946e+00  4.3689210428350647e+00
+   60  5.8791675102747618e+00  6.4393494182844400e+00  6.6208407800581917e+00
+   61  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   62  1.6194631652095164e+00 -1.8915906665160171e+00  1.5968589798885620e+00
+   63 -4.2153728649170885e+00  3.4681853182576141e+00  4.9192624131836515e+00
+   64 -5.8791675102747618e+00 -6.4393494182844400e+00 -6.6208407800581917e+00
+run_vdwl: -16.8840416364271
+run_coul: 0
+run_stress: ! |-
+  -1.3023969384493245e+02 -1.3580025778156107e+02 -1.4536894208589501e+02  1.0061876221810238e+01 -3.8457172367649790e+01 -3.0279819359183634e+01
+run_forces: ! |2
+    1  4.2151301161565744e+00 -3.6390534480677870e+00 -4.5749170420795036e+00
+    2  1.4028724319245680e+00  1.2394381665078047e+00  1.2957217065417752e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  3.5466355806205740e+00 -4.0990589769758170e+00 -4.2668261021806391e+00
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+   53 -6.7165455943000545e+00 -8.2672242001536667e+00 -9.2130977806023040e+00
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+   61  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   62  1.8498915690341950e+00 -2.1904456930058798e+00  1.7641018344430419e+00
+   63 -6.5253555197300255e+00  5.2364862076387979e+00  7.4476646183239730e+00
+   64 -7.7635109064849708e+00 -8.7298107718933409e+00 -8.8995529941093068e+00
+...

unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml

@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug 10 16:44:46 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair hybrid/overlay
+  pair lj/cut
+  pair coul/cut/soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: hybrid/overlay coul/cut/soft 4.0 6.0 8.0 lj/cut 8.0
+pair_coeff: ! |
+  1 1  lj/cut 0.02   2.5
+  2 2  lj/cut 0.005  1.0
+  2 4  lj/cut 0.005  0.5
+  3 3  lj/cut 0.02   3.2
+  4 4  lj/cut 0.015  3.1
+  5 5  lj/cut 0.015  3.1
+  * *  coul/cut/soft 0.52
+extract: ! ""
+natoms: 29
+init_vdwl: 8.07036960332133
+init_coul: -6.57579763044586
+init_stress: ! |2-
+   3.3056188525495266e+01  3.8943881243005563e+01  2.4713892609892472e+01 -2.9521605433522784e+00 -9.1087143159719162e+00 -1.7962027131120834e+01
+init_forces: ! |2
+    1  1.5973817166587370e-02 -2.5849512574275112e-02  1.4349314975720284e-01
+    2  1.1661437893992524e-01 -5.4827445223305071e-02 -2.2601116019690834e-01
+    3 -1.0366797632080360e+01  1.0665290898811616e+01  6.9491956291296209e+00
+    4  6.3668415940203442e-04 -3.6245394302267886e-03 -2.0911289827080709e-02
+    5 -2.1975344883455643e-02  2.3185299135022673e-02 -3.9078433083915834e-03
+    6  1.0364219999013660e+01 -1.0737274883671912e+01 -6.9613703537185270e+00
+    7  1.4935880192974396e-03  1.0034674876492126e-02  8.1574702977769628e-02
+    8 -6.8663737105209011e-02  1.2722093437625731e-01 -1.6920023406097086e-02
+    9  1.0434703890749855e-01 -2.2197873426860887e-01  2.0819759336877833e-01
+   10 -2.6597352192025340e+01 -2.4907913480145822e+00 -3.1219562057993855e+00
+   11 -4.5648865767222380e-02  5.3888880600796309e-02 -2.2052443200595209e-02
+   12  1.7560373424840733e+01  1.6574415387592097e+01 -1.1455159766324989e+01
+   13 -1.3229481903479206e-02 -1.1272770895154941e-02  4.2931512148414591e-03
+   14 -5.8406838873095564e-02  1.8967139103433089e-02 -1.3020272870953819e-02
+   15  1.1532655490635991e-02  3.4979119379107081e-03 -4.3221729398660910e-02
+   16  9.2425099727407893e+00 -1.4221175369996539e+01  1.4640083796682012e+01
+   17 -1.7714181591327197e-01  3.4464928098370146e-01 -2.7542575243750161e-01
+   18  5.6848282728599160e-02  2.5572164911305872e-01 -8.9039631561204702e-02
+   19 -8.2805254180793278e-02 -1.9332226615499687e-01  2.9263577064588209e-02
+   20 -5.2300216374039869e-03  6.0834484118361530e-02  2.7379117917867110e-02
+   21  8.3403038342075228e-03 -1.2911896142827550e-01 -1.1278197160549872e-01
+   22 -5.6177026598133825e-02  7.4085260538110084e-02  5.5566396710162412e-02
+   23  1.8305992017088525e-02 -4.0514138001213541e-02  8.7071688124334870e-02
+   24 -4.1612848296087690e-02  1.1220011175255142e-01  1.6712385355709913e-01
+   25 -3.6533415983949220e-02 -6.5585589910651665e-02 -1.5441633500064449e-03
+   26  2.4752386500144913e-02 -1.0320418186961813e-01 -7.1603926797876874e-02
+   27 -9.9836895788385449e-02  1.4297838277829034e-01 -8.3166582485281443e-02
+   28  1.9219157401333040e-02 -1.2519846747100560e-01  4.0097586180285402e-02
+   29  1.2624368927628452e-01 -4.3232086807339080e-02  8.4752873604395568e-02
+run_vdwl: 7.26269331801932
+run_coul: -6.97644456126866
+run_stress: ! |2-
+   3.0127651057118101e+01  3.4453839719562993e+01  2.1931283076276625e+01 -2.8900662879329531e+00 -8.5061591823548035e+00 -1.5709082735595215e+01
+run_forces: ! |2
+    1  1.6556394726179854e-02 -2.7823379429844208e-02  1.4399677662288241e-01
+    2  9.4728034633916783e-02 -9.6607229539929881e-02 -2.1057064241428827e-01
+    3 -9.5252899376491769e+00  9.7744730287893145e+00  6.3175856254776654e+00
+    4  1.3655766591042394e-03 -3.5997743625432767e-03 -2.1349661918632211e-02
+    5 -2.1731377938146137e-02  2.3431645306487836e-02 -4.6654114471729909e-03
+    6  9.5191836369739669e+00 -9.8414923421708664e+00 -6.3311607800906744e+00
+    7  2.3517013080299586e-03  6.4887395872065962e-03  8.0968146370040933e-02
+    8 -6.5838979183396623e-02  1.2723201485976468e-01 -1.4419462918936282e-02
+    9  1.0313127627543547e-01 -2.2472548628113920e-01  2.0855309453153736e-01
+   10 -2.3739961682275993e+01 -2.4021039351345070e+00 -2.5419544715889462e+00
+   11 -4.5692627637436159e-02  5.4310758581633464e-02 -2.1901108463684524e-02
+   12  1.5826336404623913e+01  1.4709948043443138e+01 -1.0255550569951657e+01
+   13 -1.3818470838464466e-02 -1.1232611873072887e-02  3.7144773555590370e-03
+   14 -5.8490465389199123e-02  1.9301559724291283e-02 -1.2702918464188331e-02
+   15  1.2275528798406529e-02  2.7004032851716945e-03 -4.4613261269571644e-02
+   16  8.1200565933619018e+00 -1.2447066846418169e+01  1.2859636395191094e+01
+   17 -1.7638808312729590e-01  3.4818610512262499e-01 -2.7525242695298618e-01
+   18  5.6517864566760591e-02  2.5743689521073448e-01 -8.2783753163049645e-02
+   19 -7.7792613266639957e-02 -1.9170617577268992e-01  3.1577861474679558e-02
+   20 -8.8034975891165858e-03  5.8710275590654226e-02  2.0464803602355808e-02
+   21  8.6237157627901892e-03 -1.3793322582438144e-01 -1.0801683428494860e-01
+   22 -5.2927593667993142e-02  7.9773787719114295e-02  5.4085134651948211e-02
+   23  1.4941691289898021e-02 -3.8796926532710010e-02  8.3574667474682035e-02
+   24 -4.2502706797988267e-02  1.0996091704567368e-01  1.6694289564006998e-01
+   25 -3.4188441462138668e-02 -6.3799095585925017e-02  3.7273979200262057e-04
+   26  2.4230764689621518e-02 -1.0154509989638259e-01 -7.2645178020573520e-02
+   27 -1.0128872753518126e-01  1.4355720870604366e-01 -7.8397657663983225e-02
+   28  3.8620989756577413e-02 -8.3428605295058175e-02  2.2781457173507890e-02
+   29  1.2579503093166530e-01 -4.3650648854632823e-02  8.1730063255268340e-02
+...

unittest/force-styles/tests/mol-pair-coul_long_soft.yaml

@@ -0,0 +1,100 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug 10 16:47:40 202
+epsilon: 3e-13
+prerequisites: ! |
+  atom full
+  pair hybrid/overlay
+  pair coul/long/soft
+  pair lj/cut
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: hybrid/overlay coul/long/soft 4.0 6.0 8.0 lj/cut 8.0
+pair_coeff: ! |
+  1 1  lj/cut 0.02   2.5
+  2 2  lj/cut 0.005  1.0
+  2 4  lj/cut 0.005  0.5
+  3 3  lj/cut 0.02   3.2
+  4 4  lj/cut 0.015  3.1
+  5 5  lj/cut 0.015  3.1
+  * *  coul/long/soft 0.23
+extract: ! |
+  lambda 2
+  scale 2
+natoms: 29
+init_vdwl: 8.07036960332133
+init_coul: 0.250616636637181
+init_stress: ! |2-
+   3.3318331341780379e+01  4.0258582287659699e+01  2.6723566043088852e+01 -3.2839183131153762e+00 -8.9320581791877558e+00 -1.7911132107077634e+01
+init_forces: ! |2
+    1 -1.2664775714938474e-02  2.6532332250218386e-02  8.8675235967460402e-03
+    2  2.2881614624250101e-03 -3.4718325274176861e-03 -5.6923674871682400e-03
+    3 -1.0366459654154854e+01  1.0666349339503686e+01  6.9464292526455500e+00
+    4 -5.9689442718514789e-06 -2.7564986122111640e-05 -2.0090962250850290e-04
+    5 -7.8024804119438665e-04  6.4214274105036176e-04 -4.1327552517583506e-04
+    6  1.0314488630148473e+01 -1.0616776978871707e+01 -6.9580626725994152e+00
+    7  7.0613584193556572e-03  5.8490065623709271e-03  4.8384847696894906e-03
+    8  1.1781716921971410e-02 -2.4449721450384689e-02 -5.0095864748099283e-03
+    9  2.3382357298030276e-03 -4.9795743974983360e-03  4.7253558082075466e-03
+   10 -2.6590360258707150e+01 -2.4970276351674769e+00 -3.1129601743694533e+00
+   11 -7.3134792923597173e-04  1.9032215032672836e-03 -9.3256681902429458e-04
+   12  1.7392504041553195e+01  1.6614500294616306e+01 -1.1525610409038258e+01
+   13 -4.4725111516160211e-04  6.6683414109912768e-05 -3.9496633116822952e-04
+   14 -9.2661730373943922e-04  1.0140352410632476e-04  3.6534949992148079e-04
+   15  2.9024791889284857e-04 -6.6951656531770280e-04 -1.6089489608169978e-03
+   16  9.2550930968778164e+00 -1.4172764303211066e+01  1.4650722766335498e+01
+   17 -7.1372956122013505e-03  1.1866425429197226e-02 -1.0987945058536855e-02
+   18 -4.6110042616733940e-03 -3.6918674054879285e-03  3.9200722210762330e-03
+   19 -8.3531902264878861e-04 -3.4187691542251252e-03  1.1970472261388270e-03
+   20  4.8722089844996472e-05 -9.0967451046265909e-04  5.8029083649897167e-04
+   21 -1.1990806097734185e-03  2.6709175185908756e-03 -3.6321508238329304e-05
+   22  5.3880228206077779e-05 -9.1632610286722675e-04  4.5622118470204064e-04
+   23  3.2985381911583767e-04 -9.5991952060535976e-04  5.6180196557683779e-04
+   24  5.6668048368229014e-04  2.3650235314503863e-03 -8.5981331877763186e-04
+   25 -1.2694754165569323e-03 -1.2688103177448281e-03 -4.7551120820740658e-04
+   26 -7.2960242884551047e-05 -1.4230179247312527e-03  5.6686642501669303e-04
+   27 -1.4965727761262813e-03  2.5382973054268645e-03 -1.1621717469704692e-03
+   28  5.3244608348053033e-04 -1.5238550051417405e-03  6.4940813491634836e-04
+   29  1.6207581161454922e-03 -1.1057207815271884e-03  5.2719941898918515e-04
+run_vdwl: 7.26365406475285
+run_coul: 0.248568703723301
+run_stress: ! |2-
+   3.0455458551527069e+01  3.6060658785946110e+01  2.3963060954014825e+01 -3.0917610764641701e+00 -8.3692413122878833e+00 -1.5762259681730853e+01
+run_forces: ! |2
+    1 -1.2241448393434258e-02  2.5678835346021285e-02  8.6551025659508465e-03
+    2  2.2141682262831661e-03 -3.4548192779372483e-03 -5.6358894590200119e-03
+    3 -9.5274258203311106e+00  9.7780244611750256e+00  6.3165209597242820e+00
+    4 -3.2811588830172249e-06 -2.6819228515587412e-05 -2.1518475973500507e-04
+    5 -7.7415759108086647e-04  6.4407102146438666e-04 -4.0525139680045488e-04
+    6  9.4737117718410655e+00 -9.7260810517073768e+00 -6.3285042083939871e+00
+    7  7.0425307253221521e-03  5.7709245539115696e-03  4.7653372189467146e-03
+    8  1.1398612415401431e-02 -2.3627301955902472e-02 -4.8618995958358531e-03
+    9  2.3359916535966785e-03 -5.0329472804706947e-03  4.7522391301401462e-03
+   10 -2.3734753080885344e+01 -2.4097202312244441e+00 -2.5316780905568450e+00
+   11 -7.2829817664630018e-04  1.9125242121991804e-03 -9.2494743303999445e-04
+   12  1.5659329657060242e+01  1.4751610959352956e+01 -1.0328793684751705e+01
+   13 -4.4580690123627005e-04  4.5558037008791715e-05 -3.8438956158700824e-04
+   14 -9.5984490482516126e-04  7.9693734429197576e-05  3.5395752765417639e-04
+   15  3.1625630081963450e-04 -6.6553770631136617e-04 -1.5826845213627427e-03
+   16  8.1343632186169703e+00 -1.2399514212841058e+01  1.2873016002623592e+01
+   17 -7.1074247952365261e-03  1.1926215502945592e-02 -1.1009929932674739e-02
+   18 -4.5970055016503111e-03 -3.6143197105911154e-03  3.9584488744033308e-03
+   19 -8.3200916550028306e-04 -3.4741972394973001e-03  1.2266616877061479e-03
+   20  7.4081426229622829e-05 -8.7350906552230933e-04  4.9764218126009034e-04
+   21 -1.1906009089604943e-03  2.5756563144885654e-03 -4.2302404729008136e-07
+   22  8.1412767645127314e-05 -8.7201669043244362e-04  4.3407541600694560e-04
+   23  3.0266704925954112e-04 -9.3347119735523009e-04  5.3885441015159310e-04
+   24  5.4003503505448407e-04  2.3414457884219351e-03 -8.7864315011120843e-04
+   25 -1.1998517807961144e-03 -1.2195798451887995e-03 -3.9268574712746714e-04
+   26 -9.4397579697665411e-05 -1.4188935351813869e-03  5.4472747495768327e-04
+   27 -1.5112178836960491e-03  2.5509163238533351e-03 -1.1115968431743000e-03
+   28  5.6209546531181933e-04 -1.5103589786084138e-03  6.2212850427396894e-04
+   29  1.5917473748970931e-03 -1.1219938783333908e-03  4.9337178773007230e-04
+...

unittest/force-styles/tests/mol-pair-e3b.yaml

@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 08:52:27 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/tip4p/cut
+  pair e3b
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: hybrid/overlay lj/cut/tip4p/cut 5 2 5 1 0.15 10.0 e3b 5
+pair_coeff: ! |
+  1 1 lj/cut/tip4p/cut 0.02 2.5 8
+  1 2 lj/cut/tip4p/cut 0.01 1.75 8
+  1 3 lj/cut/tip4p/cut 0.02 2.85 8
+  1 4 lj/cut/tip4p/cut 0.0173205 2.8 8
+  1 5 lj/cut/tip4p/cut 0.0173205 2.8 8
+  2 2 lj/cut/tip4p/cut 0.0 1 8
+  2 3 lj/cut/tip4p/cut 0.0 2.1 8
+  2 4 lj/cut/tip4p/cut 0.0 0.5 8
+  2 5 lj/cut/tip4p/cut 0.0 2.05 8
+  3 3 lj/cut/tip4p/cut 0.02 3.2 8
+  3 4 lj/cut/tip4p/cut 0.0173205 3.15 8
+  3 5 lj/cut/tip4p/cut 0.0173205 3.15 8
+  4 4 lj/cut/tip4p/cut 0.015 3.1 8
+  4 5 lj/cut/tip4p/cut 0.015 3.1 8
+  5 5 lj/cut/tip4p/cut 0.015 3.1 8
+  * * e3b preset 2015
+extract: ! ""
+natoms: 29
+init_vdwl: 584.671488129934
+init_coul: -128.977932168035
+init_stress: ! |2-
+   1.4231803769197056e+03  1.6927616344571190e+03  3.8078398830142301e+03 -1.0764791807445065e+03 -2.0803020422504056e+02  7.2362454225684814e+02
+init_forces: ! |2
+    1  1.3685073689571539e+02  3.9938817130363043e+02  1.4670208197474381e+02
+    2  9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00
+    3 -1.4545924445052987e+02 -3.8860032656119461e+02 -1.3922527196173618e+02
+    4  2.0451930122273901e-01  1.9998707505206059e-01 -1.9241529187480502e-01
+    5 -4.0641917540788286e-01  6.8305809252357585e-01 -8.1657240858196867e-02
+    6 -8.3005250913688155e+02  9.6027287048535652e+02  1.1479388267952975e+03
+    7  5.7965772264279785e+01 -3.3542560545536020e+02 -1.7140602299329378e+03
+    8  2.2225177792226708e+02 -1.9967109198380381e+01  7.5267413514547968e+02
+    9  1.6389055151637297e+00 -5.6390633543953870e+00  1.5311382036446766e+00
+   10  5.2847373884574995e+02 -6.1581374406926625e+02 -1.9338541601100667e+02
+   11 -1.0650139622803310e+00  1.3236640560743722e+00 -5.2793717146291574e-01
+   12  2.5409781891966190e+01  1.5668165497794694e+01 -1.2455369958080537e+01
+   13 -3.8402453550913235e-01  1.8207125947890837e-01 -1.7705990497731289e-01
+   14 -1.2512809595558640e+00  5.7459561642481449e-01 -2.8979110225243121e-01
+   15  2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01
+   16  4.6129498522272758e+02 -3.2953690411160284e+02 -1.1861885601087611e+03
+   17 -4.5520701054411796e+02  3.2122601151151810e+02  1.1988318762398187e+03
+   18  1.0740180745738025e-01  4.7707032497364823e+00 -8.4412268781496813e+00
+   19  1.7141655109952687e+00 -1.6053719639650721e+00  6.5795299293212599e+00
+   20 -3.3084525007896382e+00 -5.6180547380703150e+00  4.8413072040789036e+00
+   21  9.3296734400806747e-01  3.1537166348997001e+00 -7.8569580243261550e+00
+   22  3.7050652612958657e+00  1.4003826804296502e+00  5.0400300091900805e+00
+   23 -6.8171671139915162e+00 -4.4579919295941908e+00  2.3028567081889286e+00
+   24 -8.7246666836007025e-01  7.8447869020563736e+00 -3.8113771906842273e+00
+   25  5.0290773121564376e+00 -9.4339583438843400e-01  4.1845154167803242e+00
+   26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01
+   27 -1.0470258927690863e+00  9.2906307144144673e+00 -3.6990588127802435e+00
+   28  8.5365856050054738e+00 -2.4636423220451302e+00  4.2276358718634395e+00
+   29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00
+run_vdwl: 102.202850692313
+run_coul: -113.74103929774
+run_stress: ! |2-
+   4.0014750547554610e+02  4.7040900572683694e+02  2.6188180201410347e+02 -3.3090394877678114e+02 -8.0167848651330445e+01  1.2621115498095926e+02
+run_forces: ! |2
+    1  3.1753218849895195e+01  8.3621920552134796e+01  3.0316318454889249e+01
+    2  1.4286535205016118e-01 -2.2824035719485072e+00 -7.5551038919350355e-01
+    3 -2.3574837309870125e+02  9.7602019200417502e+01  8.4388048810067190e+01
+    4 -8.8996093986925678e-02  3.2157992415099795e-01 -2.6834893584213759e-01
+    5 -5.1176909694949801e-01  6.2243255012750509e-01  3.0305985432304289e-01
+    6  1.0988093506139059e+02 -9.6340562635087679e+01 -1.2877640891894038e+02
+    7  4.4591375102032806e+00 -1.1562280722232016e+01 -3.8449881125068998e+01
+    8 -1.8500977069146241e+00  3.2142650450768677e+01  1.0393367243164468e+02
+    9  1.6031488329434944e+00 -6.7043925776626629e+00  9.3597399196991460e-01
+   10  3.9843479450387534e+01 -6.6883719610197858e+01 -8.8591570116850775e+01
+   11 -1.2251023547936200e+00  1.4050644132057466e+00 -8.2053515811467215e-01
+   12  2.1038151487042072e+01  1.6333275200719637e+01 -1.0224098677807561e+01
+   13 -3.5460669347482632e-01  3.4985633903056490e-01 -2.8587442295445253e-01
+   14 -1.5532009179877173e+00  6.6724074348461260e-01 -4.7736430412614694e-01
+   15  1.8618152589723655e-01 -1.8742421063994502e-01 -1.0508719338896062e+00
+   16  5.0203982778403507e+01 -6.4427805216374551e+01  1.3348312651468889e+01
+   17 -1.7324433827001716e+01  1.5943398209626597e+01  3.6242072305639176e+01
+   18 -5.1244673656886619e-01  4.6503724792902705e+00 -7.5634833647837292e+00
+   19  2.1299064571460709e+00 -1.7007860994064594e+00  6.5142742813041359e+00
+   20 -3.2615898343840461e+00 -5.6090812774873386e+00  4.2429891063539174e+00
+   21  8.0741655650871391e-01  3.0937838483255220e+00 -7.2914969367797333e+00
+   22  3.9626151599754680e+00  1.5703953876725520e+00  4.8509806980792467e+00
+   23 -7.0701628159593684e+00 -4.4624515654731045e+00  2.0542173004071516e+00
+   24 -9.5064820343282552e-01  8.5254518575092533e+00 -5.0323755005400344e+00
+   25  5.5723194185180853e+00 -7.0640318784218714e-01  4.4527210593220081e+00
+   26 -4.8649543979323449e+00 -7.4562688050941262e+00 -1.0189293139994318e+00
+   27 -1.5562227560397666e+00  9.3814184738732589e+00 -3.7918644430887172e+00
+   28  8.9221127912602523e+00 -2.5727955175008117e+00  4.4191999926606860e+00
+   29 -3.6328666974943009e+00 -5.3344846333902503e+00 -1.6032273961495329e+00
+...

unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml

@@ -0,0 +1,102 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug 10 15:02:20 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair lj/charmm/coul/long/soft
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/charmm/coul/long/soft 4.0 2.5 6.4 7.0 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5  0.64
+  2 2  0.005  1.0  0.64
+  2 4  0.005  0.5  0.64
+  3 3  0.02   3.2  0.64
+  4 4  0.015  3.1  0.64
+  5 5  0.015  3.1  0.64
+extract: ! |
+  lj14_1 2
+  lj14_2 2
+  lj14_3 2
+  lj14_4 2
+  lambda 2
+  implicit 0
+  cut_coul 0
+natoms: 29
+init_vdwl: 0.0870608994865688
+init_coul: 26.4864428259304
+init_stress: ! |-
+  -9.1272913010153811e-01 -4.3887362745626044e+00 -3.1967462851505650e+00  1.5302397885103485e+00 -2.6618292754008194e-01  1.1864876982964698e+00
+init_forces: ! |2
+    1  2.4616388624063362e-01 -1.5947862794907725e-01  2.4158041308618994e-01
+    2  1.2587373691239814e-01 -3.1086106971524302e-01 -3.9047323576019743e-01
+    3 -3.0916873457587156e-03  3.9271403557591400e-03  9.9651765169532485e-03
+    4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02
+    5 -8.2707462633545364e-02  6.6423051063919034e-02  1.2920676385370332e-03
+    6  1.4499840598081187e-01 -4.4588145662847867e-01 -1.8014001026677143e-01
+    7 -2.3245247449394858e-02  8.6094351032624181e-02  3.3413715969444502e-01
+    8 -2.3952197666733896e-01  5.2904463738824992e-01  1.2080573263293189e-01
+    9  2.5060076718488522e-01 -6.7492899232646697e-01  4.2045820528378786e-01
+   10 -2.3681443555748527e-02  3.2832366908848915e-02 -4.4683735351083630e-02
+   11 -1.1855803416493231e-01  1.3616148552232207e-01 -8.0559996962475205e-02
+   12  4.1600093346841371e-01 -8.3284008209525917e-02  2.1993202884144883e-01
+   13  1.6047774922041250e-02 -1.6635865133262272e-02 -2.4824905693915541e-02
+   14 -1.4256250235939441e-01  4.6257423658248351e-02 -4.3301028466927204e-02
+   15  4.7738264597211276e-02  1.9463612376800794e-03 -1.3072823943357331e-01
+   16 -3.9283332520492528e-02 -1.1040249111579925e-01  5.6699221482865637e-02
+   17 -3.9061378852029111e-01  8.5797065656962368e-01 -7.0932578105426569e-01
+   18  8.5370699463348521e-03  4.8416531014014791e-01 -3.4873314462740362e-01
+   19 -2.1142785846284939e-02 -2.8987449428038259e-01  3.3660878877871475e-01
+   20 -6.3045884150468551e-02 -1.7977882907281684e-01  2.6665421255513883e-01
+   21  3.9356840262971697e-02  3.7050595844158568e-01 -4.8103365820912036e-01
+   22 -2.6958252833899450e-03 -1.2419152556966964e-01  2.9910542263083340e-01
+   23 -1.0100240076025478e-01 -1.8246987264743492e-01  2.5970364295545934e-01
+   24 -5.8836856393461763e-02  6.0639131792384215e-01 -3.1555178088372526e-01
+   25  3.3442866778699010e-04 -2.7759222484021373e-01  9.7548995160330526e-02
+   26 -2.0747586693553980e-02 -3.6446571556836688e-01  1.3298474329213145e-01
+   27 -1.7551531704171702e-01  6.6588106276847814e-01 -2.5211663664373374e-01
+   28  1.5473142633686865e-01 -3.3070958116386345e-01  1.7192605646732770e-01
+   29  7.9295234000756817e-02 -3.3696482169090269e-01  7.7692317052364929e-02
+run_vdwl: 0.0865454802879452
+run_coul: 26.3541935677558
+run_stress: ! |-
+  -9.5966819495319222e-01 -4.3941446226053111e+00 -3.1568771272196665e+00  1.5037730423097684e+00 -3.0350157968660951e-01  1.1569330698181230e+00
+run_forces: ! |2
+    1  2.4521222884076485e-01 -1.6086055657684817e-01  2.3890727709466764e-01
+    2  1.1736624317717813e-01 -3.1162687225181640e-01 -3.8761965478873905e-01
+    3 -2.9397470178107211e-03  3.4449772999398404e-03  9.6382941374364185e-03
+    4 -2.1733581187266381e-02  9.5402025505375446e-05 -4.6004840657874191e-02
+    5 -8.1637509297970243e-02  6.6925993223235142e-02  8.5173732336092829e-04
+    6  1.4189875272902974e-01 -4.4079190202677654e-01 -1.7282627914331100e-01
+    7 -2.0301283658280156e-02  8.1257684149718595e-02  3.2277925765230681e-01
+    8 -2.3176063039570383e-01  5.2671226809675886e-01  1.2053172553853687e-01
+    9  2.4851502997934918e-01 -6.8279100017572170e-01  4.2797251478983028e-01
+   10 -2.4005564061921746e-02  3.2665494506592459e-02 -4.5205317615484117e-02
+   11 -1.1843268179239209e-01  1.3673113110807389e-01 -7.8855615918135114e-02
+   12  4.1597764291342687e-01 -8.1785317044642980e-02  2.1998758510599548e-01
+   13  1.4754826472231841e-02 -1.7373529526282367e-02 -2.4742116546111935e-02
+   14 -1.4296016288807473e-01  4.7016645219744843e-02 -4.1094711597367460e-02
+   15  4.9775572369939805e-02 -3.7100239286285905e-04 -1.3337003405538669e-01
+   16 -3.9452087906060015e-02 -1.1223938303599601e-01  5.6594394612351093e-02
+   17 -3.9249180413714146e-01  8.6969704042383988e-01 -7.1560967422273125e-01
+   18 -6.5582088091562969e-03  4.6994263270377179e-01 -3.2849093510825489e-01
+   19  2.9863411122556297e-03 -2.7345780466997288e-01  3.4516149872881963e-01
+   20 -7.0778225573514611e-02 -1.8121331357752646e-01  2.3808694552706999e-01
+   21  4.2611610529174039e-02  3.5416302876012218e-01 -4.7545752535460878e-01
+   22  1.1514478572165697e-02 -1.1066278566656357e-01  3.0020944221363216e-01
+   23 -1.1773373891969874e-01 -1.8142495094717720e-01  2.5204331681638553e-01
+   24 -6.8821583242620554e-02  6.0915382973282572e-01 -3.2115938333173072e-01
+   25  1.4339999292415251e-02 -2.7422591321865630e-01  1.1162318514453656e-01
+   26 -2.2422826391878561e-02 -3.6755245162965111e-01  1.2917485895331829e-01
+   27 -1.8396738355957404e-01  6.7144647923408374e-01 -2.4138764142052668e-01
+   28  1.6141740622512213e-01 -3.3248921877856086e-01  1.6748278322747401e-01
+   29  7.9626886626010862e-02 -3.4038660496515699e-01  7.0778912894540136e-02
+...

unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml

@@ -0,0 +1,94 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  8 16:23:57 202
+epsilon: 5e-12
+prerequisites: ! |
+  atom full
+  pair lj/class2/coul/cut/soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/class2/coul/cut/soft 4.0 2.5 6.0 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5  0.64
+  2 2  0.005  1.0  0.64
+  2 4  0.005  0.5  0.64
+  3 3  0.02   3.2  0.64
+  4 4  0.015  3.1  0.64
+  5 5  0.015  3.1  0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+  lambda 2
+  cut_coul 0
+natoms: 29
+init_vdwl: -0.0279568869346605
+init_coul: -16.9131718066612
+init_stress: ! |-
+  -1.2568075459723569e+00 -4.0978664443210082e+00 -5.7677732235218784e+00  7.9760147162786232e-01 -4.9732737933520765e-01  9.7164487925694876e-02
+init_forces: ! |2
+    1  1.3592997896495729e-01 -1.2424537574516284e-01  2.8998619267758802e-01
+    2  2.4127989974844666e-01 -1.7365607699712368e-01 -5.0805967704212107e-01
+    3 -5.0671136353255819e-04 -4.9025301952775602e-03  7.1229022561792137e-03
+    4  2.8810568506803316e-03 -5.6924092084610009e-03 -5.1208526545922659e-02
+    5 -5.7773611865861038e-02  7.3378609119393812e-02 -9.2291313571032790e-03
+    6  1.6802489632881523e-01 -3.7224273267992691e-01 -1.3362702831201553e-01
+    7 -2.3317680550639208e-02  3.7659493108164147e-02  2.8895703703441755e-01
+    8 -2.2027968269268816e-01  4.4360430781128279e-01  6.0414491418214755e-02
+    9  2.7991714840469500e-01 -6.4364696184668180e-01  4.8967810516939242e-01
+   10 -2.6643559786171986e-02  2.9119971025175450e-02 -2.8635709761832509e-02
+   11 -1.2681897404839046e-01  1.4726619480583428e-01 -6.3314091887318139e-02
+   12  4.4886487644161299e-01 -1.1080124308648688e-01  1.9177998321882522e-01
+   13 -3.3898693529075673e-02 -2.1053466617435276e-02  5.6467046538395647e-03
+   14 -1.6296143302208443e-01  5.5901450877572777e-02 -3.0052266145009301e-02
+   15  3.0735564824038091e-02  5.1458090359104355e-03 -1.1967953299671341e-01
+   16 -6.1099906145121612e-02 -1.0907130648341337e-01  8.7688130251292962e-02
+   17 -4.2167495078495293e-01  8.8255771134776784e-01 -8.0787827442479343e-01
+   18  1.4968990753248204e-01  7.2329581634564599e-01 -4.9024394016091583e-01
+   19 -1.3173762545916162e-01 -4.5273532022170526e-01  2.4178725430191852e-01
+   20 -9.3059619093661838e-02  3.1056361615903649e-02  2.0114149246932414e-01
+   21  9.2324620627764878e-02 -1.8071935961239033e-01 -5.5815830628615526e-01
+   22 -9.0022474258754676e-02  1.5374286810874399e-01  3.1420022857285868e-01
+   23 -7.7401546300495269e-02 -1.8850066260860709e-01  3.2100032764793507e-01
+   24 -1.5822951352824235e-01  5.4306364536733065e-01  2.2687823332715684e-01
+   25  1.3211522022163691e-02 -2.4949105163178814e-01  1.0626911089774560e-01
+   26  9.6122265473982567e-03 -4.3095392559598722e-01 -1.2833943392968106e-01
+   27 -2.8153635630686236e-01  6.4443404010992456e-01 -3.0459961833196159e-01
+   28  1.6087710176599712e-01 -4.2329027587759382e-01  1.9390264301028309e-01
+   29  2.3361353867664425e-01 -2.7922358027060867e-01  2.0657270027457103e-01
+run_vdwl: -0.0279409051337663
+run_coul: -17.8524160178072
+run_stress: ! |-
+  -1.4291891053500811e+00 -4.7726937336417867e+00 -5.7887863563427944e+00  4.8239023891542065e-01 -4.2708193312429249e-01  3.1857255955017738e-01
+run_forces: ! |2
+    1  1.3698045557692529e-01 -1.2653483822273043e-01  2.9204846991156019e-01
+    2  1.8899632255844270e-01 -2.7138082755827064e-01 -4.7308644826518781e-01
+    3 -5.4658571168653136e-04 -5.2433212171929255e-03  7.1525916086689310e-03
+    4  4.5093813701484742e-03 -5.6467411572141100e-03 -5.2414314790801469e-02
+    5 -5.7062361978861303e-02  7.3862111311376571e-02 -1.0864397490678114e-02
+    6  1.6405697733198579e-01 -3.6641315088054893e-01 -1.3406203920934517e-01
+    7 -2.0630213458580807e-02  3.0720287290657594e-02  2.8346481082220043e-01
+    8 -2.1052323546453777e-01  4.4082735810137930e-01  6.7289207681595853e-02
+    9  2.7654530198393618e-01 -6.5186716940524470e-01  4.9234424978060892e-01
+   10 -2.7286871885132555e-02  2.9149989879862042e-02 -3.0254912036148041e-02
+   11 -1.2705593446949909e-01  1.4860516951130073e-01 -6.2694459702265143e-02
+   12  4.5027781712835890e-01 -1.1004603422341599e-01  1.9604733869615679e-01
+   13 -3.5426864572901326e-02 -2.1365847533075039e-02  4.2996964539162956e-03
+   14 -1.6370959204290966e-01  5.7022288370350574e-02 -2.8945034317939218e-02
+   15  3.2369823106643429e-02  2.7196628107690191e-03 -1.2380653441133911e-01
+   16 -6.3417186454514385e-02 -1.0919492310531859e-01  8.1738272452588134e-02
+   17 -4.2181264882891739e-01  8.9448506895663094e-01 -8.0783672503109427e-01
+   18  1.4058089795576939e-01  7.1643723138047699e-01 -4.6383066879808843e-01
+   19 -1.1070418519442088e-01 -4.4039431386058453e-01  2.4858835314022704e-01
+   20 -1.0225717618341726e-01  2.7839100846041194e-02  1.7205514308984293e-01
+   21  9.4693223912728219e-02 -2.0663484146899153e-01 -5.4533175309275717e-01
+   22 -7.6376677283854139e-02  1.7209997110498060e-01  3.1141478757022478e-01
+   23 -9.2778477816302385e-02 -1.8428237909243911e-01  3.0991369137436953e-01
+   24 -1.6499083071028064e-01  5.3960511982550485e-01  2.2352204481494231e-01
+   25  2.5345593993470028e-02 -2.4336206855244683e-01  1.1694349525743708e-01
+   26  6.7425350744113426e-03 -4.3015751098937594e-01 -1.3335175295659357e-01
+   27 -2.9047808261004182e-01  6.4842554326535384e-01 -2.8849125540639670e-01
+   28  2.1009072477591795e-01 -3.2730215032810456e-01  1.5241918713982527e-01
+   29  2.3386786989712011e-01 -2.8197278505973034e-01  1.9572895571446983e-01
+...

unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml

@@ -0,0 +1,99 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  8 16:25:25 202
+epsilon: 5e-12
+prerequisites: ! |
+  atom full
+  pair lj/class2/coul/long/soft
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/class2/coul/long/soft 4.0 2.5 6.0 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5  0.64
+  2 2  0.005  1.0  0.64
+  2 4  0.005  0.5  0.64
+  3 3  0.02   3.2  0.64
+  4 4  0.015  3.1  0.64
+  5 5  0.015  3.1  0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+  lambda 2
+  cut_coul 0
+natoms: 29
+init_vdwl: -0.0279568869346605
+init_coul: 26.9521621832406
+init_stress: ! |-
+  -1.0979342688867924e+00 -4.5861640845557456e+00 -3.4258685036821017e+00  1.5698533700384376e+00 -3.0977826363822086e-01  1.2339097540506174e+00
+init_forces: ! |2
+    1  2.4854455083769370e-01 -1.7645673067862744e-01  2.3144035934888740e-01
+    2  1.2071733182670989e-01 -3.1635427470669947e-01 -3.8601058170897934e-01
+    3  3.9690644393985362e-03 -8.0795595233144335e-03  3.8957282208275669e-03
+    4 -1.6383928356971070e-02  8.5405996746991755e-04 -4.0101456759030034e-02
+    5 -8.0124665845449292e-02  7.8217141483281932e-02 -6.8932905911379752e-03
+    6  1.4543881813680898e-01 -4.4794981200921186e-01 -1.8376415910369384e-01
+    7 -1.0353905564352577e-02  8.5384067126106439e-02  3.6994690621540194e-01
+    8 -2.2326370979706600e-01  5.2991941841045509e-01  1.2153025749799547e-01
+    9  2.5331756884916778e-01 -6.8939137006819040e-01  4.1775092128267149e-01
+   10 -2.6669741302926885e-02  3.4168045229501745e-02 -3.9073358860316112e-02
+   11 -1.1990359987471731e-01  1.4247109655639389e-01 -7.5395025419480316e-02
+   12  3.9604857002737098e-01 -8.4530031123850546e-02  2.2827286251388235e-01
+   13  1.0634469508568917e-02 -1.3485622285277917e-02 -2.5474018144612913e-02
+   14 -1.4128376939902654e-01  4.6738775954182757e-02 -3.8352490424791490e-02
+   15  4.8572882034172607e-02 -5.0576168661936741e-03 -1.3446651212334287e-01
+   16 -4.9128565063490434e-02 -9.9370652777369839e-02  6.0717721877563392e-02
+   17 -3.9961640506886942e-01  8.8097371011860670e-01 -7.5010088146431109e-01
+   18  1.0310656032279845e-02  4.9594998756095682e-01 -3.7847864401306447e-01
+   19 -1.2796991707713021e-02 -2.8742123400015113e-01  3.5388587368822871e-01
+   20 -7.3304884813828797e-02 -1.9239408831583721e-01  2.7978086996999058e-01
+   21  4.8503721479407069e-02  3.8164989857466419e-01 -5.1397368605741378e-01
+   22  4.8486699895596659e-03 -1.2449604861696668e-01  3.2035050216495248e-01
+   23 -1.1731254607650360e-01 -1.9384196948964297e-01  2.7105494102433980e-01
+   24 -6.4975367446142046e-02  6.3674181716477229e-01 -3.3158049872499690e-01
+   25  1.4602100392704764e-02 -2.8571022759229037e-01  1.1186561087328276e-01
+   26 -2.8807097995783609e-02 -3.8630367744224536e-01  1.3541587823280968e-01
+   27 -1.8097814888562413e-01  6.9820913337890733e-01 -2.6340710165001457e-01
+   28  1.7042543108693975e-01 -3.4356300367399606e-01  1.8420405608797991e-01
+   29  6.8969492557682449e-02 -3.5687123235543355e-01  7.6959216046372347e-02
+run_vdwl: -0.0279418173888648
+run_coul: 26.8201360341214
+run_stress: ! |-
+  -1.1474158179052636e+00 -4.5913254242436174e+00 -3.3846887285760752e+00  1.5415499440939435e+00 -3.4927879486424995e-01  1.2022024524829980e+00
+run_forces: ! |2
+    1  2.4785371424044841e-01 -1.7744585501409318e-01  2.2908622448585458e-01
+    2  1.1208574586184081e-01 -3.1728948196584505e-01 -3.8331129955499721e-01
+    3  3.8672958174749885e-03 -8.4638290562189036e-03  3.6804944393340226e-03
+    4 -1.4908210107554554e-02  9.1263670694041396e-04 -4.0582807546513638e-02
+    5 -7.9010469883058737e-02  7.8655044199497925e-02 -7.3456373321684771e-03
+    6  1.4210275150117604e-01 -4.4262469999273130e-01 -1.7622693840330184e-01
+    7 -7.3671818618165526e-03  8.0461163251868140e-02  3.5812783086127464e-01
+    8 -2.1486667164805373e-01  5.2760625595983124e-01  1.2123697649482454e-01
+    9  2.5120326346302924e-01 -6.9738854073180823e-01  4.2544264553181460e-01
+   10 -2.6981423578011067e-02  3.3823491926006359e-02 -3.9727627882606691e-02
+   11 -1.1971285966868087e-01  1.4299991947654064e-01 -7.3606567838715942e-02
+   12  3.9616115191218104e-01 -8.2973575600471777e-02  2.2840969062553673e-01
+   13  9.2089010152039304e-03 -1.4357807115272092e-02 -2.5374002351636657e-02
+   14 -1.4164933289091716e-01  4.7606633868259293e-02 -3.6053447515452981e-02
+   15  5.0466515663197861e-02 -7.5407233516649854e-03 -1.3717507875786389e-01
+   16 -4.9282386378155150e-02 -1.0120792510703974e-01  6.0585078104901109e-02
+   17 -4.0162649553783158e-01  8.9288816584113617e-01 -7.5654097850534352e-01
+   18 -6.2166126605120312e-03  4.8017772312820972e-01 -3.5714456173358294e-01
+   19  1.2477034771840437e-02 -2.6997050692373975e-01  3.6280081675592402e-01
+   20 -8.0743209253462581e-02 -1.9332415162158362e-01  2.4973921501054613e-01
+   21  5.1979772871987143e-02  3.6464922171365610e-01 -5.0824928062082519e-01
+   22  1.9787748090259981e-02 -1.1037985730200084e-01  3.2157468867319638e-01
+   23 -1.3498574986299636e-01 -1.9274302053604020e-01  2.6311576355618921e-01
+   24 -7.5570051489166040e-02  6.3995557872087350e-01 -3.3757635738253905e-01
+   25  2.9520715443940637e-02 -2.8218957231969999e-01  1.2674950009258862e-01
+   26 -3.0757842125759015e-02 -3.8997146868550769e-01  1.3123703696619110e-01
+   27 -1.8994396856382390e-01  7.0415663122604488e-01 -2.5223088765765900e-01
+   28  1.7757264890985036e-01 -3.4548880985210345e-01  1.7971077337889108e-01
+   29  6.9335205947368736e-02 -3.6053264084304387e-01  6.9648738106139821e-02
+...

unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml

@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  8 16:22:39 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/class2/soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/class2/soft 4.0 2.5 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5 0.64
+  2 2  0.005  1.0 0.64
+  2 4  0.005  0.5 0.64
+  3 3  0.02   3.2 0.64
+  4 4  0.015  3.1 0.64
+  5 5  0.015  3.1 0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+  lambda 2
+natoms: 29
+init_vdwl: -0.0279568869346605
+init_coul: 0
+init_stress: ! |-
+  -2.3558296880624573e-02 -3.1200547290628957e-02 -1.9188671794609813e-02  3.4329076865322054e-03  4.7001698327135471e-03  3.7471627607295757e-03
+init_forces: ! |2
+    1  2.9473075631550882e-03 -1.6255700663301358e-03 -5.2078154667030906e-04
+    2  4.0489030919855114e-05 -1.4269144053835934e-04  3.9025585349759400e-07
+    3  2.5758045073252263e-04  4.6086031362977455e-04  6.6773464139615278e-04
+    4  2.6422006456248031e-05 -8.0558332158881478e-05 -1.2300283965365647e-05
+    5  3.7611311413488783e-05 -8.4873441246067867e-05 -1.5530131125571422e-05
+    6  3.6095683860856084e-03 -1.7486968074908985e-03 -3.8972241885575814e-04
+    7  1.6446348563533234e-03  1.1579935219391674e-03 -7.5406936315700773e-04
+    8 -1.7878960179904802e-03  2.1084680204541484e-03  1.2022913387082842e-03
+    9  1.1463237890232251e-05  1.0167607479406362e-04 -2.8136850262040211e-05
+   10 -1.3840404917041078e-03  1.0799471876661610e-03 -1.5473762872850922e-03
+   11 -1.5156846998994986e-05  2.4510475528695519e-05 -6.4420831064977764e-05
+   12 -1.1633040841691961e-03  1.1503516490156528e-03 -3.8359142472219163e-04
+   13 -1.7021927298992298e-04 -4.4198928654632589e-05  4.6446059108627459e-05
+   14 -1.0907268128202476e-04 -1.5406433729280831e-06  1.4148437672412327e-04
+   15 -1.7099402826189602e-04 -5.1239208334626272e-05 -1.7925523292564315e-05
+   16  6.1081389200175066e-05  3.4753249449512503e-04 -6.8274711842839463e-04
+   17 -5.2609659924428840e-04  4.2588291959557925e-04  4.0287820827044176e-04
+   18 -2.1518617687082691e-03 -3.7262380141849833e-03  3.2399849104654496e-03
+   19  5.8594989715668837e-05  1.8209855098346695e-05  9.9027683554507213e-05
+   20 -8.9782508946392153e-05 -8.9301374525416910e-05  1.4413535313341869e-05
+   21 -9.0841708053557963e-04  1.0105630967097833e-03  9.8153414192552716e-04
+   22  7.2704098589308782e-05  4.9764660203691873e-05  4.6627089035048905e-05
+   23 -9.3407695705731599e-05 -2.5704944417954180e-05 -2.3730804039168847e-05
+   24 -9.4237055526872151e-04 -9.3190972590857942e-04 -1.8453045962420994e-03
+   25  2.2630691257975006e-05 -2.6796595925244310e-06 -5.4219388319802465e-05
+   26 -8.0393940672050156e-05 -4.8391396569057105e-05 -5.4841140734280125e-05
+   27  7.7740979900039434e-04  6.3935242647477069e-04 -4.2466184497333940e-04
+   28  8.3048734749811267e-05  3.1248528966866243e-05  3.0822826083793829e-05
+   29 -5.7532973042045847e-05 -2.7672412467805212e-06 -5.4275513300832731e-05
+run_vdwl: -0.0279415055756731
+run_coul: 0
+run_stress: ! |-
+  -2.3600292753029325e-02 -3.1234050931138665e-02 -1.9247707998720477e-02  3.4602601994415398e-03  4.7405330909736755e-03  3.7183453784611869e-03
+run_forces: ! |2
+    1  2.9461191709398626e-03 -1.6186860870491483e-03 -5.1694945479188422e-04
+    2  3.7466792722222388e-05 -1.4468218886644094e-04  1.3966909511272580e-06
+    3  2.7812682065410350e-04  4.4590913552799971e-04  6.4297819899768952e-04
+    4  2.4050654370892218e-05 -8.0122099814915152e-05 -1.4106363870070515e-05
+    5  3.7711409385897576e-05 -8.6020820506596226e-05 -1.3836806910756170e-05
+    6  3.6161040572478685e-03 -1.7641009232103740e-03 -3.9803999549915939e-04
+    7  1.6483463512744548e-03  1.1735896532072284e-03 -7.4165852183726575e-04
+    8 -1.8112412873781628e-03  2.1293568387560796e-03  1.2020232557053414e-03
+    9  1.2165248590554398e-05  1.0314413172020949e-04 -2.9748405733251166e-05
+   10 -1.3878814217341794e-03  1.0879706557175700e-03 -1.5462313770384457e-03
+   11 -1.1037554785516019e-05  2.5021131368802229e-05 -6.3131363381438603e-05
+   12 -1.1725161490596422e-03  1.1384318353601138e-03 -3.8599172950790680e-04
+   13 -1.6975841674364453e-04 -4.6039739151595695e-05  4.7451253324091769e-05
+   14 -1.1134529086303964e-04 -4.8074818305833470e-06  1.3832458683156625e-04
+   15 -1.6952425285043099e-04 -4.2877320396484933e-05 -1.4773108759162220e-05
+   16  6.7683902185082333e-05  3.4097779564949937e-04 -6.7940593957424556e-04
+   17 -5.1814120369824670e-04  4.2027922253817785e-04  4.0213091794390996e-04
+   18 -2.1575585922524914e-03 -3.7329276272613015e-03  3.2518676518168339e-03
+   19  5.0502840332106572e-05  1.1303158602344533e-05  9.8730624731965594e-05
+   20 -7.9576904730036045e-05 -8.0665940949843258e-05  1.5122535874939930e-05
+   21 -9.1010799612846591e-04  1.0159537501040340e-03  9.8400919688341072e-04
+   22  7.0646668921940504e-05  4.8270837688354870e-05  4.5452488640379622e-05
+   23 -9.1426907720905685e-05 -2.4058421983277910e-05 -2.2344225963570847e-05
+   24 -9.4400600934426814e-04 -9.3196178272884574e-04 -1.8471362495367906e-03
+   25  2.5888590079299666e-05  1.0168705295242309e-06 -5.1182885649010081e-05
+   26 -8.3683807999153389e-05 -5.1555698330583508e-05 -5.7697602296658660e-05
+   27  7.7778199020865526e-04  6.3924465276693704e-04 -4.2417803977789494e-04
+   28  8.4537818527806631e-05  3.1881437318165007e-05  3.2032875559797422e-05
+   29 -5.9326520152563993e-05 -3.8449747750497481e-06 -5.5108207133542701e-05
+...

unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml

@@ -0,0 +1,94 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  8 16:15:05 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/coul/cut/soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/cut/coul/cut/soft 4.0 2.5 6.4 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5 0.64
+  2 2  0.005  1.0 0.64
+  2 4  0.005  0.5 0.64
+  3 3  0.02   3.2 0.64
+  4 4  0.015  3.1 0.64
+  5 5  0.015  3.1 0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+  lambda 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 0.0869868307797999
+init_coul: -16.721880512059
+init_stress: ! |-
+  -1.0613573795549203e+00 -3.8839205137835902e+00 -5.5134910841142846e+00  7.5801818987704728e-01 -4.5644823344739416e-01  4.8871441509553137e-02
+init_forces: ! |2
+    1  1.3301449452185465e-01 -1.0655197491427448e-01  3.0067616789804325e-01
+    2  2.4667817836002159e-01 -1.6790770289694051e-01 -5.1256488740868278e-01
+    3 -7.5491502745029682e-03  7.2105583284790631e-03  1.3188341267198700e-02
+    4 -4.3150767873698925e-03 -6.8536496606041407e-03 -5.6663663037660982e-02
+    5 -6.0423179280680916e-02  6.1083090087391920e-02 -1.0920315921668991e-03
+    6  1.6550266524104881e-01 -3.6904989434000041e-01 -1.2540485919012140e-01
+    7 -3.4880846593007553e-02  3.7777080088750636e-02  2.5038812099526375e-01
+    8 -2.3586022374717203e-01  4.4275889608408880e-01  5.7118091154704148e-02
+    9  2.7651364211263241e-01 -6.2867220051208328e-01  4.9240063377232079e-01
+   10 -2.3350810988213653e-02  2.7224677829616142e-02 -3.4013520354698040e-02
+   11 -1.2509208145665296e-01  1.4033844392410574e-01 -6.8104764936649645e-02
+   12  4.6777417858309556e-01 -1.0827515107210416e-01  1.8267966210204112e-01
+   13 -2.8307440290696897e-02 -2.4491430410129817e-02  6.4494114072639122e-03
+   14 -1.6375953775323787e-01  5.5064007515157123e-02 -3.5025349297420350e-02
+   15  3.0147433796891054e-02  1.2086358887115671e-02 -1.1561719947098127e-01
+   16 -4.9860240119952083e-02 -1.2140633359484271e-01  7.9673514139239524e-02
+   17 -4.1367013823156096e-01  8.6023245236899437e-01 -7.6238198162901716e-01
+   18  1.4743239696176103e-01  7.0816952411423151e-01 -4.5392462688042062e-01
+   19 -1.4060759222800723e-01 -4.5401137506458245e-01  2.2074810268978753e-01
+   20 -8.1709436622194931e-02  4.5390287460576370e-02  1.8488185099146931e-01
+   21  8.1827535546651786e-02 -1.9415330808316492e-01 -5.1885885171043933e-01
+   22 -9.7673967367890718e-02  1.5455840468962617e-01  2.8924600008297519e-01
+   23 -5.9372370218819318e-02 -1.7529518275878075e-01  3.0673265127894611e-01
+   24 -1.5065519915041178e-01  5.0634472366755789e-01  2.4586148490100962e-01
+   25 -2.5246557004812709e-03 -2.3877422496293441e-01  8.9799760942697704e-02
+   26  1.7957561632082175e-02 -4.0515259141354909e-01 -1.3173207377587212e-01
+   27 -2.7476246020103456e-01  6.0493120625631469e-01 -2.9064786520929453e-01
+   28  1.4347513760734865e-01 -4.0704325460185131e-01  1.7976862032283397e-01
+   29  2.4405118264850023e-01 -2.5553143701616343e-01  2.0641926054763102e-01
+run_vdwl: 0.0864716901746354
+run_coul: -17.6587395670533
+run_stress: ! |-
+  -1.2310312129721028e+00 -4.5583725028040067e+00 -5.5364023232766897e+00  4.4511499980738989e-01 -3.8421601156790053e-01  2.7245801051758678e-01
+run_forces: ! |2
+    1  1.3377812535034600e-01 -1.0924552244195854e-01  3.0239582004374232e-01
+    2  1.9460749443182726e-01 -2.6531388283407620e-01 -4.7746130828464767e-01
+    3 -7.3347251089237678e-03  6.7726180164356786e-03  1.3105788420142546e-02
+    4 -2.4720968172563737e-03 -6.6869065041733379e-03 -5.7765308408484296e-02
+    5 -5.9754628828893659e-02  6.1630076614972391e-02 -2.7107215069287413e-03
+    6  1.6177650967868279e-01 -3.6344034648305823e-01 -1.2604556810786538e-01
+    7 -3.2239571524180818e-02  3.0913302936171783e-02  2.4534996491066566e-01
+    8 -2.2676583476715423e-01  4.3995105114930455e-01  6.3973199849776202e-02
+    9  2.7319683986147475e-01 -6.3675023590992430e-01  4.9490604677475736e-01
+   10 -2.4007119482593237e-02  2.7432938158340029e-02 -3.5492353767146795e-02
+   11 -1.2539511829806502e-01  1.4171637355869635e-01 -6.7569520102284536e-02
+   12  4.6905278568502473e-01 -1.0758310955374528e-01  1.8684895409281049e-01
+   13 -2.9697664050240720e-02 -2.4665398443543356e-02  5.0886376051148818e-03
+   14 -1.6454344876677607e-01  5.6073213873294614e-02 -3.4014308973892751e-02
+   15  3.1922038230522476e-02  9.8295314721195057e-03 -1.1966470952487746e-01
+   16 -5.2189856602250576e-02 -1.2154014338234553e-01  7.3781930151778169e-02
+   17 -4.1368004335324016e-01  8.7196340075264467e-01 -7.6220547504382663e-01
+   18  1.3959047510496031e-01  7.0273728786051104e-01 -4.2880450213821364e-01
+   19 -1.2073764490270647e-01 -4.4273905993924212e-01  2.2727648381069462e-01
+   20 -9.1024270602754434e-02  4.1820961074671939e-02  1.5737208729124524e-01
+   21  8.4018567420766091e-02 -2.1919260947637767e-01 -5.0638967445418503e-01
+   22 -8.4808406581946549e-02  1.7222319120223384e-01  2.8644210773617212e-01
+   23 -7.3803722181464818e-02 -1.7123414848426477e-01  2.9603622690956416e-01
+   24 -1.5687511678945418e-01  5.0269183876489443e-01  2.4272556319363958e-01
+   25  8.7949907645514802e-03 -2.3291170111515980e-01  9.9768489166636165e-02
+   26  1.5326708047237462e-02 -4.0392869905991208e-01 -1.3631522337860857e-01
+   27 -2.8313881941350294e-01  6.0861991277426597e-01 -2.7516392301985793e-01
+   28  1.9217325598129187e-01 -3.1106027014648929e-01  1.3846948667801418e-01
+   29  2.4423029751471897e-01 -2.5808366443428632e-01  1.9606181007606516e-01
+...

unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml

@@ -0,0 +1,99 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug 10 15:56:55 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/coul/long/soft
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/cut/coul/long/soft 4.0 2.5 6.4 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5 0.64
+  2 2  0.005  1.0 0.64
+  2 4  0.005  0.5 0.64
+  3 3  0.02   3.2 0.64
+  4 4  0.015  3.1 0.64
+  5 5  0.015  3.1 0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+  lambda 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 0.0869868307797999
+init_coul: 26.4864428259304
+init_stress: ! |-
+  -9.1249731153318292e-01 -4.3877814604377434e+00 -3.1965493449598563e+00  1.5303690111499872e+00 -2.6633522920029479e-01  1.1862474435756334e+00
+init_forces: ! |2
+    1  2.4618266047458193e-01 -1.5940382283204185e-01  2.4155558227003238e-01
+    2  1.2587373850932029e-01 -3.1086105734708708e-01 -3.9047324262793526e-01
+    3 -3.0916873457587156e-03  3.9271403557591400e-03  9.9651765169532485e-03
+    4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02
+    5 -8.2707462633545364e-02  6.6423051063919034e-02  1.2920676385370332e-03
+    6  1.4499775649930524e-01 -4.4588100280615017e-01 -1.8013970031681140e-01
+    7 -2.3245247559378984e-02  8.6094350835233757e-02  3.3413715941578892e-01
+    8 -2.3952197666733896e-01  5.2904463738824992e-01  1.2080573263293189e-01
+    9  2.5060076718488522e-01 -6.7492899232646697e-01  4.2045820528378786e-01
+   10 -2.3681443555748527e-02  3.2832366908848915e-02 -4.4683735351083630e-02
+   11 -1.1855812995113742e-01  1.3615969534588498e-01 -8.0561752772585357e-02
+   12  4.1602792670751687e-01 -8.3263145109828740e-02  2.1991194176357087e-01
+   13  1.6047767336155483e-02 -1.6635876713420081e-02 -2.4824906607395784e-02
+   14 -1.4256154796361231e-01  4.6258233384598231e-02 -4.3302042420722817e-02
+   15  4.7739057339461530e-02  1.9471508707134214e-03 -1.3072877777230024e-01
+   16 -3.9283342548712775e-02 -1.1040439854455730e-01  5.6699486568109955e-02
+   17 -3.9061378850130118e-01  8.5797065624286728e-01 -7.0932578071344110e-01
+   18  8.5212146330866934e-03  4.8420593893541936e-01 -3.4873254041374008e-01
+   19 -2.1144305898188220e-02 -2.8987251174401180e-01  3.3660765973885881e-01
+   20 -6.3046427794922519e-02 -1.7978003010661606e-01  2.6665057939597281e-01
+   21  3.9374535730357089e-02  3.7046537987975325e-01 -4.8103394696804652e-01
+   22 -2.6958113185458635e-03 -1.2419152480994021e-01  2.9910542026273873e-01
+   23 -1.0100173860966864e-01 -1.8247034601884243e-01  2.5970333402276663e-01
+   24 -5.8835572288822330e-02  6.0639529336859066e-01 -3.1554602852243341e-01
+   25  3.3443695220869429e-04 -2.7759220302422605e-01  9.7548995925899690e-02
+   26 -2.0747595243037077e-02 -3.6446483968192489e-01  1.3298520952659346e-01
+   27 -1.7556081111367022e-01  6.6578706971019974e-01 -2.5207147463850749e-01
+   28  1.5472943489635349e-01 -3.3071284636771298e-01  1.7192732481352638e-01
+   29  7.9294229865242635e-02 -3.3696681975738607e-01  7.7692084065202061e-02
+run_vdwl: 0.0864714816774496
+run_coul: 26.3541936197395
+run_stress: ! |-
+  -9.5943500509065494e-01 -4.3931838814803301e+00 -3.1566818906460279e+00  1.5039013339900946e+00 -3.0365435646198807e-01  1.1566928612390874e+00
+run_forces: ! |2
+    1  2.4523107562386903e-01 -1.6078569028728237e-01  2.3888244638374972e-01
+    2  1.1736624438051382e-01 -3.1162685052999267e-01 -3.8761966142324977e-01
+    3 -2.9397469229226845e-03  3.4449773659216186e-03  9.6382943011141982e-03
+    4 -2.1733581870825226e-02  9.5402178044510307e-05 -4.6004841478389714e-02
+    5 -8.1637510267219243e-02  6.6925991791127043e-02  8.5173798023068827e-04
+    6  1.4189806429437651e-01 -4.4079142217864081e-01 -1.7282595371707801e-01
+    7 -2.0301280063735605e-02  8.1257685497630808e-02  3.2277925971411670e-01
+    8 -2.3176063002636704e-01  5.2671227056062875e-01  1.2053172498561873e-01
+    9  2.4851503392872357e-01 -6.8279100291337380e-01  4.2797251627008076e-01
+   10 -2.4005564262187033e-02  3.2665494018744010e-02 -4.5205317316130401e-02
+   11 -1.1843278168067750e-01  1.3672928500970477e-01 -7.8857426677346534e-02
+   12  4.1600468540510127e-01 -8.1764456207382624e-02  2.1996745968645920e-01
+   13  1.4754680963957358e-02 -1.7373619613073755e-02 -2.4742031226991913e-02
+   14 -1.4295920510708943e-01  4.7017453379342669e-02 -4.1095731310254784e-02
+   15  4.9776498137740523e-02 -3.7008089405950011e-04 -1.3337066092899458e-01
+   16 -3.9452099323863399e-02 -1.1224129478450499e-01  5.6594683739796946e-02
+   17 -3.9249180832888381e-01  8.6969704011923854e-01 -7.1560967522838825e-01
+   18 -6.5742744649267340e-03  4.6998380753213276e-01 -3.2849033116391196e-01
+   19  2.9847873425093764e-03 -2.7345575965390795e-01  3.4516019021230460e-01
+   20 -7.0778812687921133e-02 -1.8121462217481474e-01  2.3808324070557918e-01
+   21  4.2629583866925107e-02  3.5412196658243855e-01 -4.7545781642782881e-01
+   22  1.1514494215742289e-02 -1.1066279119021936e-01  3.0020943897738017e-01
+   23 -1.1773303656546849e-01 -1.8142545543954808e-01  2.5204299074099740e-01
+   24 -6.8820300407286955e-02  6.0915783855578642e-01 -3.2115334328347539e-01
+   25  1.4340007371772712e-02 -2.7422588777471385e-01  1.1162318382843600e-01
+   26 -2.2422836566002184e-02 -3.6755159816117794e-01  1.2917531556408018e-01
+   27 -1.8401296920116900e-01  6.7135246775402002e-01 -2.4134247472235965e-01
+   28  1.6141537749494994e-01 -3.3249258592595410e-01  1.6748408084762209e-01
+   29  7.9625904720364071e-02 -3.4038856261611400e-01  7.0778700966832864e-02
+...

unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml

@@ -0,0 +1,92 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug 10 15:51:49 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/cut/soft 4 6.0 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5 0.64
+  2 2  0.005  1.0 0.64
+  2 4  0.005  0.5 0.64
+  3 3  0.02   3.2 0.64
+  4 4  0.015  3.1 0.64
+  5 5  0.015  3.1 0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+natoms: 29
+init_vdwl: -0.0428396313094945
+init_coul: 0
+init_stress: ! |-
+  -3.7150294178485088e-02 -4.4269784260765020e-02 -3.3385877908707000e-02  3.9789543272128278e-03  1.2200860941829079e-02  5.0820551468292834e-03
+init_forces: ! |2
+    1  4.9224162524551477e-03  2.8291375761555464e-04  6.2921883367334115e-04
+    2  1.7272698038469888e-05 -1.1415851814696374e-03 -5.2312656177721988e-06
+    3  1.4264025019128102e-03  1.0670241246148614e-03  8.8823185996196792e-04
+    4 -1.5351582371946068e-04 -6.6464966374252938e-04 -5.2747022361288671e-04
+    5  4.2651282018340729e-04 -1.7751836672482975e-03  9.8138832433461003e-05
+    6  4.3197974448043411e-03 -1.3553385964794743e-03 -1.3373791140605681e-04
+    7  4.3589904051316976e-04  9.2466450350160115e-04 -1.6552397633194191e-03
+    8 -2.1083557855005497e-03  3.6409278802919209e-03 -9.8323436709351090e-04
+    9 -1.1703129917679830e-04  4.1134378010949257e-04 -9.7055655087463846e-04
+   10  8.6106886415306702e-04  1.4154833814180021e-03 -1.2696443501403409e-03
+   11  3.2589582731943652e-04  5.0580076521930631e-05 -1.0017587887941793e-04
+   12 -7.1123025510864578e-04  1.0007821424977271e-03  2.3552928880589524e-04
+   13 -8.4725202507300612e-04 -5.5420138607068046e-04  4.7878510903822562e-04
+   14 -1.3737975460143903e-03 -1.5855292841502049e-04  1.2088359918586715e-03
+   15 -1.3520114228393171e-03 -1.8662678991490016e-04  2.9161125371913917e-04
+   16 -4.0093144958594642e-04  8.2601667166526827e-04 -1.4339054243482222e-03
+   17 -6.6674449131672443e-04  3.0050765302101507e-04  8.3850599216460841e-04
+   18 -2.7837913646803583e-03 -5.0375159218276058e-03  4.5434665115820254e-03
+   19  4.6855856198187366e-05 -4.5245890977836599e-05  2.8737799426088435e-04
+   20 -1.5950612939602811e-04 -1.6443955238598627e-04  6.3034524618327722e-05
+   21 -1.5545638660773022e-03  1.7249552099503390e-03  1.7682539203786847e-03
+   22  3.5872282225024178e-05  7.4026897323901746e-05 -9.8287608927810396e-06
+   23 -6.1795224018303338e-05  3.0466099928041098e-05 -4.9779152596896726e-05
+   24 -1.3080854318081583e-03 -1.5329920425676952e-03 -2.6335396655026966e-03
+   25 -3.7697708475401746e-04 -1.9022048335981935e-04 -7.2640697457896264e-04
+   26 -9.2571330695605020e-05  1.3904158824119836e-06 -1.1513624972069054e-04
+   27  1.1801272518921629e-03  8.4343877491515880e-04 -6.0291518540734278e-04
+   28  5.0297112779360527e-05  9.5876022121673079e-05 -2.0039893686618438e-05
+   29  1.9742577290027754e-05  1.1615471308058326e-04 -9.4148494816978075e-05
+run_vdwl: -0.0427945069849374
+run_coul: 0
+run_stress: ! |-
+  -3.7077026602753520e-02 -4.4304571891824726e-02 -3.3438830487491980e-02  4.0619773242517527e-03  1.2107484872063253e-02  5.0087996826964397e-03
+run_forces: ! |2
+    1  4.8779602458416489e-03  2.4167235416423243e-04  5.8194904228117369e-04
+    2  3.8219046216389241e-06 -1.1278571464746119e-03 -5.3194108737420112e-06
+    3  1.4420451326719666e-03  1.0789598971605156e-03  8.6688922192258515e-04
+    4 -1.1974684890799616e-04 -6.3663796799752221e-04 -5.0434813898866634e-04
+    5  4.1926845981048714e-04 -1.7686339999561645e-03  1.0539619591224379e-04
+    6  4.3576972844038084e-03 -1.3882149719460883e-03 -1.3616194080329750e-04
+    7  4.5212058755108350e-04  9.3883355301563895e-04 -1.6310591540156755e-03
+    8 -2.2302146046123414e-03  3.5790324521175637e-03 -9.7121760766989782e-04
+    9 -1.0550533635039201e-04  4.0156054939886621e-04 -9.5829490460631883e-04
+   10  8.5916672576631214e-04  1.4337462634341999e-03 -1.2745681621108272e-03
+   11  3.2696648572825849e-04  6.3517034152612753e-05 -1.0047641759833470e-04
+   12 -7.4690432551832698e-04  9.7559633855103531e-04  2.3309081974175655e-04
+   13 -8.1087278313617030e-04 -5.4431538064706191e-04  4.6238493027678620e-04
+   14 -1.3616269035648270e-03 -1.6114550030841903e-04  1.1930419316555066e-03
+   15 -1.2988356048942603e-03 -1.3783875198096138e-04  2.7166385519536635e-04
+   16 -4.0216418867975449e-04  8.2820608601573767e-04 -1.4197354103451449e-03
+   17 -6.5426067848996087e-04  2.9465377932046420e-04  8.4324801540805201e-04
+   18 -2.7890073788538919e-03 -5.0435458655068259e-03  4.5580195167431404e-03
+   19  3.3464587924712261e-05 -5.7671397258467865e-05  2.9174099395921818e-04
+   20 -1.4410679478107482e-04 -1.5109108725904223e-04  6.3206967430658374e-05
+   21 -1.5562595549768990e-03  1.7392533542833746e-03  1.7660916000341450e-03
+   22  3.3036353864837681e-05  7.1080653361986140e-05 -7.6107800450805168e-06
+   23 -6.1088350185363964e-05  2.9256205868140015e-05 -4.5685106771347217e-05
+   24 -1.3147368971916822e-03 -1.5225200528371987e-03 -2.6445898558296044e-03
+   25 -3.5875110481443001e-04 -1.8006883640044865e-04 -7.0409438339007896e-04
+   26 -1.0135572040521528e-04 -9.8728435343067203e-06 -1.1820795924276317e-04
+   27  1.1809009905794216e-03  8.4667862926581135e-04 -6.0614495192442251e-04
+   28  5.4684599143430459e-05  9.5202149420063522e-05 -1.5520338657392948e-05
+   29  1.4303717454981147e-05  1.1216450257687707e-04 -9.3688567688039523e-05
+...

unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml

@@ -0,0 +1,106 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  8 16:19:13 202
+epsilon: 1e-13
+prerequisites: ! |
+  atom full
+  pair lj/cut/tip4p/long/soft
+  kspace pppm/tip4p
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/tip4p 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/cut/tip4p/long/soft 5 2 5 1 0.15 4.0 2.5 6.4 10.0
+pair_coeff: ! |
+  1 1  0.02   2.5 0.64
+  2 2  0.0    1.0 0.64
+  2 4  0.005  0.5 0.64
+  3 3  0.02   3.2 0.64
+  4 4  0.015  3.1 0.64
+  5 5  0.015  3.1 0.64
+extract: ! |
+  epsilon 2
+  sigma 2
+  lambda 2
+  cut_coul 0
+  qdist 0
+  typeO 0
+  typeH 0
+  typeA 0
+  typeB 0
+natoms: 29
+init_vdwl: 0.0532418429363291
+init_coul: 25.1120046635773
+init_stress: ! |-
+  -1.1823845649927931e+00 -4.2392955721273395e+00 -3.0504224276732574e+00  1.3375722516580166e+00 -4.6999744312072966e-01  1.0363313128899019e+00
+init_forces: ! |2
+    1  2.2512096861770253e-01 -1.8740688078761694e-01  2.2052104900950886e-01
+    2  1.3173879266315808e-01 -3.0359264792129725e-01 -3.7090396697507122e-01
+    3 -1.0124603249607161e-02  3.5759536187944005e-03  1.1914742158738412e-02
+    4 -1.6174724330874829e-02  5.7365694343645306e-04 -3.9211679509312800e-02
+    5 -8.0384042907259701e-02  7.5435110635929878e-02 -6.5961708013806486e-03
+    6  1.3845160760155500e-01 -4.4881943529922014e-01 -1.7623589680851853e-01
+    7 -2.0701399583871505e-02  8.6382491102116030e-02  3.3190977616586281e-01
+    8 -2.2522995294845549e-01  5.3080940562691481e-01  1.1939264212236009e-01
+    9  2.4031945302819147e-01 -6.8341582181422422e-01  4.1191614908293128e-01
+   10 -2.8862978640523868e-02  3.0952590892756097e-02 -4.7641493042652042e-02
+   11 -1.2380846128110251e-01  1.4508525874750464e-01 -7.3513647803193471e-02
+   12  4.2350540832056610e-01 -8.8245613455054633e-02  2.1714097156647225e-01
+   13  1.1089241136062949e-02 -6.7703554742952910e-03 -2.6252357900869543e-02
+   14 -1.3915725295918299e-01  4.7623575951359652e-02 -4.0720822445464842e-02
+   15  4.7691737741476760e-02 -2.8484486688170035e-03 -1.3331698904199077e-01
+   16 -6.5720839951842080e-02 -9.5720083669349740e-02  8.3404349975140860e-02
+   17 -3.6848559949347010e-01  8.6366272148906253e-01 -7.1321686785098026e-01
+   18  8.3610843147371369e-03  4.8341177598296525e-01 -3.5186167592372880e-01
+   19 -2.0989444325957580e-02 -2.8996329236732543e-01  3.3842448506500600e-01
+   20 -6.2897495577854026e-02 -1.8216250555647226e-01  2.6861492030483108e-01
+   21  2.6667761816071455e-02  2.4610772454403823e-01 -3.1483931015868893e-01
+   22  1.0695109869553227e-01 -2.8187422421879341e-02  2.4837146666322471e-01
+   23 -1.8131317693295523e-01 -1.7012181853891384e-01  1.2626515451131032e-01
+   24 -2.2408122810289834e-02  4.0182710900117258e-01 -1.9972843596474568e-01
+   25  7.2496306885383888e-02 -1.2398014854290455e-01  8.9356605678754406e-02
+   26 -1.1843155896821461e-01 -3.0524787880164289e-01  3.2179839155708233e-02
+   27 -1.2560375316578029e-01  4.3585239984075247e-01 -1.6791098393172349e-01
+   28  2.1929824730708886e-01 -1.8521499231588329e-01  1.7256183204536221e-01
+   29 -4.1398301000284597e-02 -2.4960242874190633e-01 -1.0023685346890519e-02
+run_vdwl: 0.0528000604213919
+run_coul: 25.020401368015
+run_stress: ! |-
+  -1.2152682106213510e+00 -4.2383992440977636e+00 -3.0137001241100956e+00  1.3161599582310535e+00 -5.0255833152626950e-01  1.0102620792386101e+00
+run_forces: ! |2
+    1  2.2521603387743647e-01 -1.8768935702268316e-01  2.1886000788395826e-01
+    2  1.2340816471539112e-01 -3.0369376464518449e-01 -3.6875522119889853e-01
+    3 -9.9864462701352245e-03  2.9690554208496008e-03  1.1524202877801546e-02
+    4 -1.4728603073137763e-02  6.2827922080486195e-04 -3.9702747729673617e-02
+    5 -7.9292408907535597e-02  7.5862894949764198e-02 -7.0207335780499598e-03
+    6  1.3538119212001773e-01 -4.4364841265574684e-01 -1.6906101357078565e-01
+    7 -1.7710564831626134e-02  8.1461218390717835e-02  3.2061074065082196e-01
+    8 -2.1733155328519646e-01  5.2862513141878864e-01  1.1907694319246311e-01
+    9  2.3839745632641282e-01 -6.9119717534365765e-01  4.1971468039517601e-01
+   10 -2.9204353950307196e-02  3.0734531326734569e-02 -4.8221384800030243e-02
+   11 -1.2363687190505000e-01  1.4559085646736353e-01 -7.1753737579386037e-02
+   12  4.2351996560435773e-01 -8.6898582839451829e-02  2.1697353561224830e-01
+   13  9.6748041071259908e-03 -7.6716592550597216e-03 -2.5991964832502584e-02
+   14 -1.3960825609450481e-01  4.8558116820824400e-02 -3.8385674416581701e-02
+   15  4.9534988628362961e-02 -5.3091041865985103e-03 -1.3593867154429479e-01
+   16 -6.5198253620668667e-02 -9.7876170924149325e-02  8.2979949003467765e-02
+   17 -3.7104646597329349e-01  8.7500032779300763e-01 -7.1960058607560573e-01
+   18 -6.6967730021862118e-03  4.6923953918731032e-01 -3.3146459455844518e-01
+   19  3.1353838600166276e-03 -2.7351794216199476e-01  3.4689711564813464e-01
+   20 -7.0674586855426783e-02 -1.8364790640371656e-01  2.3996414120374035e-01
+   21  2.7268030087815295e-02  2.3399931058463413e-01 -3.0605349636359641e-01
+   22  1.1864259704565838e-01 -1.9118895956294703e-02  2.4611128870225038e-01
+   23 -1.9316245289829134e-01 -1.6826372577694942e-01  1.1892678284838995e-01
+   24 -2.8255860984460084e-02  3.9814298046803465e-01 -2.0115633039130043e-01
+   25  7.9352259442701759e-02 -1.1812225604002058e-01  9.9162084213316751e-02
+   26 -1.1769705717312680e-01 -3.0474249942492926e-01  2.7843846870852451e-02
+   27 -1.3066130483271576e-01  4.3788740168428864e-01 -1.6027445220157291e-01
+   28  2.2238377862636136e-01 -1.8583567315176039e-01  1.6966056472713356e-01
+   29 -4.1022840783995984e-02 -2.5146651794492630e-01 -1.4925274989030790e-02
+...

unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml

@@ -0,0 +1,99 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Tue Aug 11 08:37:39 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/expand/coul/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/expand/coul/long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.0  0.2
+  2 2  0.005  0.9  0.05
+  2 4  0.005  0.5  0.0
+  3 3  0.02   3.0  0.1
+  4 4  0.015  2.8  0.2
+  5 5  0.015  3.0  0.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  delta 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 869.656344368552
+init_coul: 225.821815126925
+init_stress: ! |2-
+   2.5921580595929599e+03  2.4223089648929408e+03  6.9507399765892142e+03 -7.6459626076358222e+02 -1.7918244275053834e+02  1.1183600453689403e+03
+init_forces: ! |2
+    1 -4.7163194993221921e+01  2.2834247667596466e+02  3.4399687026134501e+02
+    2  1.7562443841600245e+02  1.4182973479795353e+02 -2.0831292146068489e+02
+    3 -1.2508615422916209e+02 -3.6798478249421532e+02 -1.3720477917795262e+02
+    4 -3.9145743460634925e+00  1.0488894945820071e+00 -2.9680205263326322e+00
+    5 -1.8403216196557828e+00 -1.4631790175600645e+00  6.0818528534738743e+00
+    6 -9.2216725524164417e+02  1.2287745546964902e+03  2.2653003222879815e+03
+    7  1.0275707795039158e+02 -5.6390694232542774e+02 -2.8553236422687523e+03
+    8  1.6813921559524184e+02 -1.4215967591199117e+02  3.8455917372053079e+02
+    9  9.1633373141575092e+01  9.1135118977716260e+01  3.9972970456422297e+02
+   10  5.5213457206939290e+02 -6.1976136814234292e+02 -1.8860732888734617e+02
+   11 -2.0653675404799192e+00 -1.9067213274695838e+00 -5.3629740928473808e+00
+   12  1.0622339756587413e+01  3.7670290663605148e+00 -1.8951373230563124e+00
+   13  3.7979473912697639e+00 -1.5435840347766145e+00 -2.4862388019885942e-01
+   14 -2.6935751635250607e+00  6.8698447653665595e-01 -4.3199669038668977e+00
+   15  2.5305893336076402e-01  3.8734449064195666e+00  4.3728299263740644e-01
+   16  7.2257309643596500e+02 -5.0816302107737170e+02 -1.9004596846603879e+03
+   17 -7.2145162953831516e+02  5.0721299277434184e+02  1.9029446585766536e+03
+   18  3.5593705560721056e-01  4.7720713300386546e+00 -7.8585034601445987e+00
+   19  1.9901810484621900e+00 -7.2114077843799396e-01  5.5216952988893828e+00
+   20 -2.9133092098729327e+00 -3.9873677744238525e+00  4.1253495034041823e+00
+   21 -1.0687319925822113e+02 -1.1890793959935895e+02  3.3030668807680365e+02
+   22 -1.6028118341131955e+02 -3.9850733869417056e+01 -2.4839117366825639e+02
+   23  2.6673946632604520e+02  1.5917281492245272e+02 -8.1412460602247450e+01
+   24  5.1622158551485391e+01 -3.1012002813557126e+02  1.6256339625935138e+02
+   25 -2.1901544438381163e+02  3.2814417155094908e+01 -1.8327904773796419e+02
+   26  1.6682970445882268e+02  2.7704983777814613e+02  2.0098819799158946e+01
+   27  7.8770042564417935e+01 -3.3142512544733739e+02  1.3455926026230580e+02
+   28 -2.6908794572326946e+02  1.1327040559793579e+02 -1.8145185065043862e+02
+   29  1.9071054496393484e+02  2.1815083728566805e+02  4.6871040843718049e+01
+run_vdwl: 106.16792769211
+run_coul: 232.783864793706
+run_stress: ! |2-
+   5.4033888248203050e+02  5.4892480012296539e+02  2.8955268865699099e+02 -3.1667993938546078e+02 -5.9418517757321624e+01  1.4135196526059173e+02
+run_forces: ! |2
+    1  1.5042193015751637e+01  7.0524187021246291e+01  5.3102809431837898e+01
+    2  1.6025096019454882e+01  1.0007003422930383e+01 -2.1158888230513998e+01
+    3 -2.9508462511221728e+02  1.5540065134595568e+02  1.0032166848378883e+02
+    4 -4.6990135745775357e+00  1.7664562746630565e+00 -3.4155588447655587e+00
+    5 -1.6647491427755032e+00 -7.1384505520861741e-01  5.6231908788594200e+00
+    6  1.9229113379974908e+02 -1.6879183079864617e+02 -1.5821197940587550e+02
+    7  1.3268776214088212e+00 -3.0212070504821389e+00 -1.3945917603050320e+01
+    8 -3.0767948041849035e+01  3.3774723064931294e+01  4.1455210291132609e+01
+    9  1.0981624610986977e+01  3.5815171517217190e+00  4.2835213459206827e+01
+   10  7.0651343131573768e+01 -7.5364530217274577e+01 -6.2700552936028060e+01
+   11 -4.6552674358648485e+00 -3.3640968147579642e+00 -1.0071392966729430e+01
+   12  9.6965594010440821e+00  4.5621471489456713e+00 -2.1188025874175360e+00
+   13  3.5106358717622150e+00 -1.2472767160147971e+00 -3.8580287143749975e-01
+   14 -2.8511582585326667e+00  6.3130353605272560e-01 -3.6224095602913993e+00
+   15 -2.5947961667870077e-02  3.6550638292073843e+00  4.1732465355119469e-01
+   16  3.1351531521993351e+01 -4.3039259230988741e+01  1.7506976000755010e+01
+   17 -9.2563379856300898e+00  1.1242483524947740e+01  1.2152716943210445e+01
+   18 -5.9670106666608946e-01  4.9523970836146356e+00 -6.4763569969688159e+00
+   19  2.3605537941351202e+00 -1.0192980643878549e+00  5.4296196146473630e+00
+   20 -2.7295307430735738e+00 -3.9126961062803156e+00  3.4455294221899790e+00
+   21 -6.6351053993518860e+00 -5.6936051291677838e+00  2.5340192737673494e+01
+   22 -1.2600719852052331e+01 -3.7030527797125199e+00 -1.9178428988156423e+01
+   23  1.8521698071959683e+01  1.0087220143578394e+01 -5.2549329175309047e+00
+   24  8.9245861393053083e+00 -2.1746250247417159e+01  1.5024118744729005e+01
+   25 -2.1454838578353829e+01  2.4698375849765086e+00 -1.7961262545369252e+01
+   26  1.1612405148647868e+01  1.8957323157416415e+01  1.9242901272291062e+00
+   27  8.6191024303209324e-02 -2.3639345894753781e+01  6.2652733477098339e+00
+   28 -1.5812874994926165e+01  6.0673559816231579e+00 -1.0405039947171305e+01
+   29  1.6452388975462700e+01  1.7576623833281324e+01  4.0631922647850391e+00
+...