Merge branch 'master' into multi-comm-tiled

.github/codecov.yml

@@ -0,0 +1,29 @@
+comment: false
+coverage:
+  notify:
+    slack:
+      default:
+        url: "secret:HWZbvgtc6OD7F3v3PfrK3/rzCJvScbh69Fi1CkLwuHK0+wIBIHVR+Q5i7q6F9Ln4OChbiRGtYAEUUsT8/jmBu4qDpIi8mx746codc0z/Z3aafLd24pBrCEPLvdCfIZxqPnw3TuUgGhwmMDZf0+thg8YNUr/MbOZ7Li2L6+ZbYuA="
+        threshold: 10%
+        only_pulls: false
+        branches:
+          - "master"
+        flags:
+          - "unit"
+        paths:
+          - "src"
+  status:
+    project:
+        default:
+            branches:
+              - "master"
+            paths:
+              - "src"
+            informational: true
+    patch:
+        default:
+            branches:
+              - "master"
+            paths:
+              - "src"
+            informational: true

cmake/Modules/Testing.cmake

@@ -23,14 +23,17 @@ if(ENABLE_TESTING)
         OR (${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
       include(CheckCXXCompilerFlag)
       set(CMAKE_CUSTOM_LINKER_DEFAULT default)
-      check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER)
+      check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG)
-      check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER)
+      check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG)
-      check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER)
+      check_cxx_compiler_flag(-fuse-ld=bfd HAVE_BFD_LINKER_FLAG)
-      if(HAVE_LLD_LINKER)
+      find_program(HAVE_LLD_LINKER_BIN lld ld.lld)
+      find_program(HAVE_GOLD_LINKER_BIN ld.gold)
+      find_program(HAVE_BFD_LINKER_BIN ld.bfd)
+      if(HAVE_LLD_LINKER_FLAG AND HAVE_LLD_LINKER_BIN)
         set(CMAKE_CUSTOM_LINKER_DEFAULT lld)
-      elseif(HAVE_GOLD_LINKER)
+      elseif(HAVE_GOLD_LINKER_FLAG AND HAVE_GOLD_LINKER_BIN)
         set(CMAKE_CUSTOM_LINKER_DEFAULT gold)
-      elseif(HAVE_BFD_LINKER)
+      elseif(HAVE_BFD_LINKER_FLAG AND HAVE_BFD_LINKER_BIN)
         set(CMAKE_CUSTOM_LINKER_DEFAULT bfd)
       endif()
       set(CMAKE_CUSTOM_LINKER_VALUES lld gold bfd default)

doc/src/Errors_warnings.rst

@@ -118,6 +118,24 @@ Doc page with :doc:`ERROR messages <Errors_messages>`
    incorrect periodic images of atoms in interaction lists.  To avoid, either use
    :doc:`pair style zero <pair_zero>` with a suitable cutoff or use :doc:`comm_modify cutoff <comm_modify>`.
 
+*Communication cutoff is shorter than a bond length based estimate. This may lead to errors.*
+
+   Since LAMMPS stores topology data with individual atoms, all atoms
+   comprising a bond, angle, dihedral or improper must be present on any
+   sub-domain that "owns" the atom with the information, either as a
+   local or a ghost atom. The communication cutoff is what determines up
+   to what distance from a sub-domain boundary ghost atoms are created.
+   The communication cutoff is by default the largest non-bonded cutoff
+   plus the neighbor skin distance, but for short or non-bonded cutoffs
+   and/or long bonds, this may not be sufficient. This warning indicates
+   that there is an increased risk of a simulation stopping unexpectedly
+   because of Bond/Angle/Dihedral/Improper atoms missing.  It can be
+   silenced by manually setting the communication cutoff via
+   :doc:`comm_modify cutoff <comm_modify>`.  However, since the
+   heuristic used to determine the estimate is not always accurate, it
+   is not changed automatically and the warning may be ignored depending
+   on the specific system being simulated.
+
 *Communication cutoff is too small for SNAP micro load balancing, increased to %lf*
    Self-explanatory.
 

doc/src/pair_ufm.rst

@@ -94,10 +94,8 @@ of a run:
 
 **Mixing, shift, table, tail correction, restart, rRESPA info**\ :
 
-For atom type pairs I,J and I != J, the A coefficient and cutoff
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff
-distance for this pair style can be mixed.  A is always mixed via a
+distance for this pair style can be mixed. The default mix value is *geometric*\ .  See the
-*geometric* rule.  The cutoff is mixed according to the pair_modify
-mix value.  The default mix value is *geometric*\ .  See the
 "pair_modify" command for details.
 
 This pair style support the :doc:`pair_modify <pair_modify>` shift option for the energy of the pair interaction.

doc/utils/check-packages.py

@@ -1,16 +1,14 @@
 #!/usr/bin/env python3
 
-from __future__ import print_function
+import os, re, sys
 from glob import glob
 from argparse import ArgumentParser
-import os, re, sys
 
 parser = ArgumentParser(prog='check-packages.py',
                         description="Check package table completeness")
 
 parser.add_argument("-v", "--verbose",
-                    action='store_const',
+                    action='store_true',
-                    const=True, default=False,
                     help="Enable verbose output")
 
 parser.add_argument("-d", "--doc",
@@ -20,20 +18,28 @@ parser.add_argument("-s", "--src",
 
 args = parser.parse_args()
 verbose = args.verbose
-src = args.src
+src_dir = args.src
-doc = args.doc
+doc_dir = args.doc
 
-if not args.src or not args.doc:
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
+
+if not src_dir:
+    src_dir = os.path.join(LAMMPS_DIR , 'src')
+
+if not doc_dir:
+    doc_dir = os.path.join(LAMMPS_DIR, 'doc', 'src')
+
+if not src_dir or not doc_dir:
     parser.print_help()
     sys.exit(1)
 
-if not os.path.isdir(src):
+if not os.path.isdir(src_dir):
-    sys.exit("LAMMPS source path %s does not exist" % src)
+    sys.exit(f"LAMMPS source path {src_dir} does not exist")
 
-if not os.path.isdir(doc):
+if not os.path.isdir(doc_dir):
-    sys.exit("LAMMPS documentation source path %s does not exist" % doc)
+    sys.exit(f"LAMMPS documentation source path {doc_dir} does not exist")
 
-pkgdirs = glob(os.path.join(src, '[A-Z][A-Z]*'))
+pkgdirs = glob(os.path.join(src_dir, '[A-Z][A-Z]*'))
 dirs = re.compile(".*/([0-9A-Z-]+)$")
 user = re.compile("USER-.*")
 
@@ -46,52 +52,50 @@ usrpkg = []
 
 for d in pkgdirs:
     pkg = dirs.match(d).group(1)
-  if not os.path.isdir(os.path.join(src,pkg)): continue
+    if not os.path.isdir(os.path.join(src_dir, pkg)): continue
     if pkg in ['DEPEND','MAKE','STUBS']: continue
     if user.match(pkg):
         usrpkg.append(pkg)
     else:
         stdpkg.append(pkg)
 
-print("Found %d standard and %d user packages" % (len(stdpkg),len(usrpkg)))
+print(f"Found {len(stdpkg)} standard and {len(usrpkg)} user packages")
 
 counter = 0
-fp = open(os.path.join(doc,'Packages_standard.rst'))
+
+with open(os.path.join(doc_dir, 'Packages_standard.rst')) as fp:
     text = fp.read()
-fp.close()
+
-matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE)
+matches = set(re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE))
 for p in stdpkg:
   if not p in matches:
-    ++counter
+    counter += 1
-    print("Standard package %s missing in Packages_standard.rst"
+    print(f"Standard package {p} missing in Packages_standard.rst")
-          % p)
 
-fp = open(os.path.join(doc,'Packages_user.rst'))
+with open(os.path.join(doc_dir, 'Packages_user.rst')) as fp:
     text = fp.read()
-fp.close()
+
-matches = re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`',text,re.MULTILINE)
+matches = set(re.findall(':ref:`([A-Z0-9-]+) <[A-Z0-9-]+>`', text, re.MULTILINE))
 for p in usrpkg:
   if not p in matches:
-    ++counter
+    counter += 1
-    print("User package %s missing in Packages_user.rst"
+    print(f"User package {p} missing in Packages_user.rst")
-          % p)
 
-fp = open(os.path.join(doc,'Packages_details.rst'))
+with open(os.path.join(doc_dir, 'Packages_details.rst')) as fp:
     text = fp.read()
-fp.close()
+
-matches = re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`',text,re.MULTILINE)
+matches = set(re.findall(':ref:`([A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE))
 for p in stdpkg:
     if not p in matches:
-    ++counter
+        counter += 1
-    print("Standard package %s missing in Packages_details.rst"
+        print(f"Standard package {p} missing in Packages_details.rst")
-          % p)
+
-matches = re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`',text,re.MULTILINE)
+matches = set(re.findall(':ref:`(USER-[A-Z0-9]+) <PKG-\\1>`', text, re.MULTILINE))
 for p in usrpkg:
     if not p in matches:
-    ++counter
+        counter +=1 
-    print("User package %s missing in Packages_details.rst"
+        print(f"User package {p} missing in Packages_details.rst")
-          % p)
 
 if counter:
-    print("Found %d issue(s) with package lists" % counter)
+    print(f"Found {counter} issue(s) with package lists")
 

doc/utils/check-styles.py

@@ -1,16 +1,14 @@
 #!/usr/bin/env python3
 
-from __future__ import print_function
+import os, re, sys
 from glob import glob
 from argparse import ArgumentParser
-import os, re, sys
 
 parser = ArgumentParser(prog='check-styles.py',
                         description="Check style table completeness")
 
 parser.add_argument("-v", "--verbose",
-                    action='store_const',
+                    action='store_true',
-                    const=True, default=False,
                     help="Enable verbose output")
 
 parser.add_argument("-d", "--doc",
@@ -20,21 +18,29 @@ parser.add_argument("-s", "--src",
 
 args = parser.parse_args()
 verbose = args.verbose
-src = args.src
+src_dir = args.src
-doc = args.doc
+doc_dir = args.doc
 
-if not args.src or not args.doc:
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
+
+if not src_dir:
+    src_dir = os.path.join(LAMMPS_DIR , 'src')
+
+if not doc_dir:
+    doc_dir = os.path.join(LAMMPS_DIR, 'doc', 'src')
+
+if not src_dir or not doc_dir:
   parser.print_help()
   sys.exit(1)
 
-if not os.path.isdir(src):
+if not os.path.isdir(src_dir):
-    sys.exit("LAMMPS source path %s does not exist" % src)
+    sys.exit(f"LAMMPS source path {src_dir} does not exist")
 
-if not os.path.isdir(doc):
+if not os.path.isdir(doc_dir):
-    sys.exit("LAMMPS documentation source path %s does not exist" % doc)
+    sys.exit(f"LAMMPS documentation source path {doc_dir} does not exist")
 
-headers = glob(os.path.join(src, '*', '*.h'))
+headers = glob(os.path.join(src_dir, '*', '*.h'))
-headers += glob(os.path.join(src, '*.h'))
+headers += glob(os.path.join(src_dir, '*.h'))
 
 angle = {}
 atom = {}
@@ -54,6 +60,7 @@ reader = {}
 region = {}
 total = 0
 
+style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)")
 upper = re.compile("[A-Z]+")
 gpu = re.compile("(.+)/gpu$")
 intel = re.compile("(.+)/intel$")
@@ -63,61 +70,54 @@ omp = re.compile("(.+)/omp$")
 opt = re.compile("(.+)/opt$")
 removed = re.compile("(.*)Deprecated$")
 
-def register_style(list,style,info):
+def register_style(styles, name, info):
-    if style in list.keys():
+    if name in styles:
-        list[style]['gpu'] += info['gpu']
+        for key, value in info.items():
-        list[style]['intel'] += info['intel']
+            styles[name][key] += value
-        list[style]['kokkos'] += info['kokkos']
-        list[style]['omp'] += info['omp']
-        list[style]['opt'] += info['opt']
-        list[style]['removed'] += info['removed']
     else:
-        list[style] = info
+        styles[name] = info
 
-def add_suffix(list,style):
+def add_suffix(styles, name):
     suffix = ""
-    if list[style]['gpu']:
+    if styles[name]['gpu']:
         suffix += 'g'
-    if list[style]['intel']:
+    if styles[name]['intel']:
         suffix += 'i'
-    if list[style]['kokkos']:
+    if styles[name]['kokkos']:
         suffix += 'k'
-    if list[style]['omp']:
+    if styles[name]['omp']:
         suffix += 'o'
-    if list[style]['opt']:
+    if styles[name]['opt']:
         suffix += 't'
     if suffix:
-        return style + ' (' + suffix + ')'
+        return f"{name} ({suffix})"
     else:
-        return style
+        return name
+
+def check_style(filename, dirname, pattern, styles, name, suffix=False, skip=set()):
+    with open(os.path.join(dirname, filename)) as f:
+        text = f.read()
 
-def check_style(file,dir,pattern,list,name,suffix=False,skip=()):
-    f = os.path.join(dir, file)
-    fp = open(f)
-    text = fp.read()
-    fp.close()
     matches = re.findall(pattern, text, re.MULTILINE)
+
     counter = 0
-    for c in list.keys():
+    for c in styles:
         # known undocumented aliases we need to skip
         if c in skip: continue
         s = c
-        if suffix: s = add_suffix(list,c)
+        if suffix: s = add_suffix(styles, c)
         if not s in matches:
-            if not list[c]['removed']:
+            if not styles[c]['removed']:
-                print("%s style entry %s" % (name,s),
+                print(f"{name} style entry {s} is missing or incomplete in {filename}")
-                      "is missing or incomplete in %s" % file)
                 counter += 1
     return counter
 
-for h in headers:
+for header in headers:
-    if verbose: print("Checking ", h)
+    if verbose: print("Checking ", header)
-    fp = open(h)
+    with open(header) as f:
-    text = fp.read()
+        for line in f:
-    fp.close()
+            matches = style_pattern.findall(line)
-    matches = re.findall("(.+)Style\((.+),(.+)\)",text,re.MULTILINE)
             for m in matches:
-
                 # skip over internal styles w/o explicit documentation
                 style = m[1]
                 total += 1
@@ -202,44 +202,45 @@ print("""Parsed style names w/o suffixes from C++ tree in %s:
    Reader styles:    %3d    Region styles:    %3d
 ----------------------------------------------------
 Total number of styles (including suffixes): %d""" \
-      % (src, len(angle), len(atom), len(body), len(bond),   \
+      % (src_dir, len(angle), len(atom), len(body), len(bond),   \
        len(command), len(compute), len(dihedral), len(dump), \
        len(fix), len(improper), len(integrate), len(kspace), \
        len(minimize), len(pair), len(reader), len(region), total))
 
+
 counter = 0
 
-counter += check_style('Commands_all.rst',doc,":doc:`(.+) <.+>`",
+counter += check_style('Commands_all.rst', doc_dir, ":doc:`(.+) <.+>`",
                        command,'Command',suffix=False)
-counter += check_style('Commands_compute.rst',doc,":doc:`(.+) <compute.+>`",
+counter += check_style('Commands_compute.rst', doc_dir, ":doc:`(.+) <compute.+>`",
                        compute,'Compute',suffix=True)
-counter += check_style('compute.rst',doc,":doc:`(.+) <compute.+>` -",
+counter += check_style('compute.rst', doc_dir, ":doc:`(.+) <compute.+>` -",
                        compute,'Compute',suffix=False)
-counter += check_style('Commands_fix.rst',doc,":doc:`(.+) <fix.+>`",
+counter += check_style('Commands_fix.rst', doc_dir, ":doc:`(.+) <fix.+>`",
-                       fix,'Fix',skip=('python'),suffix=True)
+                       fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=True)
-counter += check_style('fix.rst',doc,":doc:`(.+) <fix.+>` -",
+counter += check_style('fix.rst', doc_dir, ":doc:`(.+) <fix.+>` -",
-                       fix,'Fix',skip=('python'),suffix=False)
+                       fix,'Fix',skip=('python', 'NEIGH_HISTORY/omp'),suffix=False)
-counter += check_style('Commands_pair.rst',doc,":doc:`(.+) <pair.+>`",
+counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",
                        pair,'Pair',skip=('meam','lj/sf'),suffix=True)
-counter += check_style('pair_style.rst',doc,":doc:`(.+) <pair.+>` -",
+counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) <pair.+>` -",
                        pair,'Pair',skip=('meam','lj/sf'),suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <bond.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <bond.+>`",
                        bond,'Bond',suffix=True)
-counter += check_style('bond_style.rst',doc,":doc:`(.+) <bond.+>` -",
+counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) <bond.+>` -",
                        bond,'Bond',suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <angle.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <angle.+>`",
                        angle,'Angle',suffix=True)
-counter += check_style('angle_style.rst',doc,":doc:`(.+) <angle.+>` -",
+counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) <angle.+>` -",
                        angle,'Angle',suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <dihedral.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <dihedral.+>`",
                        dihedral,'Dihedral',suffix=True)
-counter += check_style('dihedral_style.rst',doc,":doc:`(.+) <dihedral.+>` -",
+counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) <dihedral.+>` -",
                        dihedral,'Dihedral',suffix=False)
-counter += check_style('Commands_bond.rst',doc,":doc:`(.+) <improper.+>`",
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <improper.+>`",
                        improper,'Improper',suffix=True)
-counter += check_style('improper_style.rst',doc,":doc:`(.+) <improper.+>` -",
+counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) <improper.+>` -",
                        improper,'Improper',suffix=False)
-counter += check_style('Commands_kspace.rst',doc,":doc:`(.+) <kspace_style>`",
+counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) <kspace_style>`",
                        kspace,'KSpace',suffix=True)
 
 if counter:

lib/gpu/lal_ufm.cpp

@@ -48,7 +48,7 @@ template <class numtyp, class acctyp>
 int UFMT::init(const int ntypes,
                           double **host_cutsq, double **host_uf1,
                           double **host_uf2, double **host_uf3,
-                          double **host_uf4, double **host_offset, 
+                          double **host_offset,
                           double *host_special_lj, const int nlocal,
                           const int nall, const int max_nbors,
                           const int maxspecial, const double cell_size,
@@ -81,7 +81,7 @@ int UFMT::init(const int ntypes,
                          host_cutsq);
 
   uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
-  this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4,
+  this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf2,
                          host_offset);
 
   UCL_H_Vec<double> dview;
@@ -96,8 +96,7 @@ int UFMT::init(const int ntypes,
 
 template <class numtyp, class acctyp>
 void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3,
+                 double **host_uf2, double **host_uf3, double **host_offset) {
-                 double **host_uf4, double **host_offset) {
   // Allocate a host write buffer for data initialization
   UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
                                UCL_WRITE_ONLY);
@@ -107,7 +106,7 @@ void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
 
   this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2,
                          host_cutsq);
-  this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4,
+  this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf2,
                          host_offset);
 }
 

lib/gpu/lal_ufm.h

@@ -41,15 +41,14 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
     * - -5 Double precision is not supported on card **/
   int init(const int ntypes, double **host_cutsq,
            double **host_uf1, double **host_uf2, double **host_uf3,
-           double **host_uf4, double **host_offset, double *host_special_lj,
+           double **host_offset, double *host_special_lj,
            const int nlocal, const int nall, const int max_nbors,
            const int maxspecial, const double cell_size,
            const double gpu_split, FILE *screen);
 
   /// Send updated coeffs from host to device (to be compatible with fix adapt)
-  void reinit(const int ntypes, double **host_cutsq,
+  void reinit(const int ntypes, double **host_cutsq, double **host_uf1,
-              double **host_uf1, double **host_uf2, double **host_uf3,
+              double **host_uf2, double **host_uf3, double **host_offset);
-              double **host_uf4, double **host_offset);
 
   /// Clear all host and device data
   /** \note This is called at the beginning of the init() routine **/
@@ -65,7 +64,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
 
   /// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq
   UCL_D_Vec<numtyp4> uf1;
-  /// uf3.x = uf3, uf3.y = uf4, uf3.z = offset
+  /// uf3.x = uf3, uf3.y = uf2, uf3.z = offset
   UCL_D_Vec<numtyp4> uf3;
   /// Special LJ values
   UCL_D_Vec<numtyp> sp_lj;

lib/gpu/lal_ufm_ext.cpp

@@ -30,8 +30,8 @@ static UFM<PRECISION,ACC_PRECISION> UFMLMF;
 // Allocate memory on host and device and copy constants to device
 // ---------------------------------------------------------------------------
 int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3, double **host_uf4,
+                 double **host_uf2, double **host_uf3, double **offset,
-                 double **offset, double *special_lj, const int inum, const int nall,
+                 double *special_lj, const int inum, const int nall,
                  const int max_nbors,  const int maxspecial, const double cell_size,
                  int &gpu_mode, FILE *screen) {
   UFMLMF.clear();
@@ -57,7 +57,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
   int init_ok=0;
   if (world_me==0)
     init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
-                       host_uf4, offset, special_lj, inum, nall, 300,
+                        offset, special_lj, inum, nall, 300,
                         maxspecial, cell_size, gpu_split, screen);
 
   UFMLMF.device->world_barrier();
@@ -74,7 +74,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4,
+      init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
                          offset, special_lj, inum, nall, 300, maxspecial,
                          cell_size, gpu_split, screen);
 
@@ -94,19 +94,18 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
 // Copy updated coeffs from host to device
 // ---------------------------------------------------------------------------
 void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
-                    double **host_uf2, double **host_uf3, double **host_uf4,
+                    double **host_uf2, double **host_uf3, double **offset) {
-                    double **offset) {
   int world_me=UFMLMF.device->world_me();
   int gpu_rank=UFMLMF.device->gpu_rank();
   int procs_per_gpu=UFMLMF.device->procs_per_gpu();
 
   if (world_me==0)
-    UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
+    UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
   UFMLMF.device->world_barrier();
 
   for (int i=0; i<procs_per_gpu; i++) {
     if (gpu_rank==i && world_me!=0)
-      UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
+      UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
     UFMLMF.device->gpu_barrier();
   }
 }

src/GPU/pair_ufm_gpu.cpp

@@ -43,13 +43,13 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3, double **host_uf4,
+                 double **host_uf2, double **host_uf3,
                  double **offset, double *special_lj, const int nlocal,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 
 int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
-                   double **host_uf2, double **host_uf3, double **host_uf4,
+                   double **host_uf2, double **host_uf3,
                    double **offset);
 
 void ufml_gpu_clear();
@@ -166,7 +166,7 @@ void PairUFMGPU::init_style()
   int maxspecial=0;
   if (atom->molecular)
     maxspecial=atom->maxspecial;
-  int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4,
+  int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
                              offset, force->special_lj, atom->nlocal,
                              atom->nlocal+atom->nghost, 300, maxspecial,
                              cell_size, gpu_mode, screen);
@@ -185,7 +185,7 @@ void PairUFMGPU::reinit()
 {
   Pair::reinit();
 
-  ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset);
+  ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, offset);
 }
 
 /* ---------------------------------------------------------------------- */

src/OPT/pair_ufm_opt.cpp

@@ -58,7 +58,7 @@ void PairUFMOpt::eval()
   typedef struct { double x,y,z; } vec3_t;
 
   typedef struct {
-    double cutsq,uf1,uf2,uf3,uf4,scale,offset;
+    double cutsq,uf1,uf2,uf3,scale,offset;
     double _pad[2];
   } fast_alpha_t;
 
@@ -91,7 +91,6 @@ void PairUFMOpt::eval()
     a.uf1 = uf1[i+1][j+1];
     a.uf2 = uf2[i+1][j+1];
     a.uf3 = uf3[i+1][j+1];
-    a.uf4 = uf4[i+1][j+1];
     a.scale = scale[i+1][j+1];
     a.offset = offset[i+1][j+1];
   }

src/USER-MISC/pair_lennard_mdf.cpp

@@ -32,11 +32,11 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJ_AB_MDF::PairLJ_AB_MDF(LAMMPS *lmp) : Pair(lmp) {}
+PairLennardMDF::PairLennardMDF(LAMMPS *lmp) : Pair(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 
-PairLJ_AB_MDF::~PairLJ_AB_MDF()
+PairLennardMDF::~PairLennardMDF()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -56,7 +56,7 @@ PairLJ_AB_MDF::~PairLJ_AB_MDF()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::compute(int eflag, int vflag)
+void PairLennardMDF::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@@ -153,7 +153,7 @@ void PairLJ_AB_MDF::compute(int eflag, int vflag)
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::allocate()
+void PairLennardMDF::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -180,7 +180,7 @@ void PairLJ_AB_MDF::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::settings(int narg, char **arg)
+void PairLennardMDF::settings(int narg, char **arg)
 {
   if (narg != 2) error->all(FLERR,"Illegal pair_style command");
 
@@ -207,7 +207,7 @@ void PairLJ_AB_MDF::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::coeff(int narg, char **arg)
+void PairLennardMDF::coeff(int narg, char **arg)
 {
   if (narg != 4 && narg != 6)
     error->all(FLERR,"Incorrect args for pair coefficients");
@@ -248,7 +248,7 @@ void PairLJ_AB_MDF::coeff(int narg, char **arg)
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairLJ_AB_MDF::init_one(int i, int j)
+double PairLennardMDF::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
@@ -259,6 +259,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
   lj3[i][j] = aparm[i][j];
   lj4[i][j] = bparm[i][j];
 
+  cut[j][i] = cut[i][j];
   cut_inner[j][i] = cut_inner[i][j];
   cut_inner_sq[j][i] = cut_inner_sq[i][j];
   lj1[j][i] = lj1[i][j];
@@ -273,7 +274,7 @@ double PairLJ_AB_MDF::init_one(int i, int j)
   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::write_restart(FILE *fp)
+void PairLennardMDF::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -294,7 +295,7 @@ void PairLJ_AB_MDF::write_restart(FILE *fp)
   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::read_restart(FILE *fp)
+void PairLennardMDF::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
   allocate();
@@ -324,7 +325,7 @@ void PairLJ_AB_MDF::read_restart(FILE *fp)
   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
+void PairLennardMDF::write_restart_settings(FILE *fp)
 {
   fwrite(&mix_flag,sizeof(int),1,fp);
 }
@@ -333,7 +334,7 @@ void PairLJ_AB_MDF::write_restart_settings(FILE *fp)
   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
+void PairLennardMDF::read_restart_settings(FILE *fp)
 {
   int me = comm->me;
   if (me == 0) {
@@ -342,9 +343,32 @@ void PairLJ_AB_MDF::read_restart_settings(FILE *fp)
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLennardMDF::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,aparm[i][i],bparm[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLennardMDF::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",
+              i,j,aparm[i][j],bparm[i][j],
+              cut_inner[i][j],cut[i][j]);
+}
+
 /* ---------------------------------------------------------------------- */
 
-double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
+double PairLennardMDF::single(int /*i*/, int /*j*/, int itype, int jtype,
                              double rsq,
                              double /*factor_coul*/, double factor_lj,
                              double &fforce)
@@ -368,7 +392,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
     dt = 30.* d*d * dd*dd * rr / dp;
 
     forcelj = forcelj*tt + philj*dt;
-    philj *= dt;
+    philj *= tt;
   }
 
   fforce = factor_lj*forcelj*r2inv;
@@ -378,7 +402,7 @@ double PairLJ_AB_MDF::single(int /*i*/, int /*j*/, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void *PairLJ_AB_MDF::extract(const char *str, int &dim)
+void *PairLennardMDF::extract(const char *str, int &dim)
 {
   dim = 2;
   if (strcmp(str,"a") == 0) return (void *) aparm;

src/USER-MISC/pair_lennard_mdf.h

@@ -13,21 +13,21 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(lennard/mdf,PairLJ_AB_MDF)
+PairStyle(lennard/mdf,PairLennardMDF)
 
 #else
 
-#ifndef LMP_PAIR_LJ_AB_MDF_H
+#ifndef LMP_PAIR_LENNARD_MDF_H
-#define LMP_PAIR_LJ_AB_MDF_H
+#define LMP_PAIR_LENNARD_MDF_H
 
 #include "pair.h"
 
 namespace LAMMPS_NS {
 
-class PairLJ_AB_MDF : public Pair {
+class PairLennardMDF : public Pair {
  public:
-  PairLJ_AB_MDF(class LAMMPS *);
+  PairLennardMDF(class LAMMPS *);
-  virtual ~PairLJ_AB_MDF();
+  virtual ~PairLennardMDF();
 
   virtual void compute(int, int);
   void settings(int, char **);
@@ -37,6 +37,8 @@ class PairLJ_AB_MDF : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
   void *extract(const char *, int &);
 

src/USER-OMP/pair_buck_coul_cut_omp.cpp

@@ -137,7 +137,7 @@ void PairBuckCoulCutOMP::eval(int iifrom, int iito, ThrData * const thr)
           forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;
         } else forcebuck = 0.0;
 
-        fpair = (forcecoul + factor_lj*forcebuck)*r2inv;
+        fpair = (factor_coul*forcecoul + factor_lj*forcebuck)*r2inv;
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;

src/USER-OMP/pair_gauss_omp.cpp

@@ -80,8 +80,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
 {
   int i,j,ii,jj,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq;
-  double rsq,r2inv,forcelj,factor_lj;
   int *ilist,*jlist,*numneigh,**firstneigh;
   int occ = 0;
 
@@ -91,7 +90,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
   dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
   const int * _noalias const type = atom->type;
   const int nlocal = atom->nlocal;
-  const double * _noalias const special_lj = force->special_lj;
   double fxtmp,fytmp,fztmp;
 
   ilist = list->ilist;
@@ -113,7 +111,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
-      factor_lj = special_lj[sbmask(j)];
       j &= NEIGHMASK;
 
       delx = xtmp - x[j].x;
@@ -129,10 +126,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
         if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
 
       if (rsq < cutsq[itype][jtype]) {
-        r2inv = 1.0/rsq;
+        fpair = -2.0*a[itype][jtype]*b[itype][jtype]*exp(-b[itype][jtype]*rsq);
-        forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
-          exp(-b[itype][jtype]*rsq);
-        fpair = factor_lj*forcelj*r2inv;
 
         fxtmp += delx*fpair;
         fytmp += dely*fpair;
@@ -143,11 +137,9 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
           f[j].z -= delz*fpair;
         }
 
-        if (EFLAG) {
+        if (EFLAG)
           evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
                     offset[itype][jtype]);
-          evdwl *= factor_lj;
-        }
 
         if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
                                  evdwl,0.0,fpair,delx,dely,delz,thr);

src/USER-OMP/reaxc_init_md_omp.cpp

@@ -36,6 +36,7 @@
 #include "reaxc_lookup.h"
 #include "reaxc_tool_box.h"
 #include "error.h"
+#include "fmt/format.h"
 
 // Functions defined in reaxc_init_md.cpp
 extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
@@ -55,6 +56,7 @@ int Init_ListsOMP(reax_system *system, control_params *control,
   int mincap = system->mincap;
   double safezone = system->safezone;
   double saferzone = system->saferzone;
+  LAMMPS_NS::Error *error = system->error_ptr;
 
   bond_top = (int*) calloc(system->total_cap, sizeof(int));
   hb_top = (int*) calloc(system->local_cap, sizeof(int));
@@ -72,7 +74,7 @@ int Init_ListsOMP(reax_system *system, control_params *control,
 
     if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
                     *lists+HBONDS)) {
-      system->error_ptr->one( FLERR, "Not enough space for hbonds list. Terminating!" );
+      error->one(FLERR, "Not enough space for hbonds list. Terminating!");
     }
   }
 
@@ -85,7 +87,7 @@ int Init_ListsOMP(reax_system *system, control_params *control,
 
   if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
                   *lists+BONDS)) {
-    system->error_ptr->one( FLERR, "Not enough space for bonds list. Terminating!\n" );
+    error->one(FLERR, "Not enough space for bonds list. Terminating!\n");
   }
 
   int nthreads = control->nthreads;
@@ -93,14 +95,14 @@ int Init_ListsOMP(reax_system *system, control_params *control,
 
   for (i = 0; i < bonds->num_intrs; ++i)
     bonds->select.bond_list[i].bo_data.CdboReduction =
-      (double*) smalloc(system->error_ptr, sizeof(double)*nthreads, "CdboReduction");
+      (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction");
 
   /* 3bodies list */
   cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
   if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
                   *lists+THREE_BODIES)){
 
-    system->error_ptr->one( FLERR, "Problem in initializing angles list. Terminating!" );
+    error->one(FLERR, "Problem in initializing angles list. Terminating!");
   }
 
   free(hb_top);
@@ -118,53 +120,36 @@ void InitializeOMP( reax_system *system, control_params *control,
                  mpi_datatypes *mpi_data, MPI_Comm comm)
 {
   char msg[MAX_STR];
-  char errmsg[512];
+  LAMMPS_NS::Error *error = system->error_ptr;
 
+  if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
+    error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
+               "Mpi_data could not be initialized! Terminating.");
 
-  if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
+  if (Init_System(system,control,msg) == FAILURE)
-    system->error_ptr->one( FLERR, "init_mpi_datatypes: could not create datatypes. "
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
-    "Mpi_data couldn't be initialized! Terminating.");
+                                  "initialized! Terminating.",msg));
-  }
 
-  if (Init_System(system, control, msg) == FAILURE) {
+  if (Init_Simulation_Data(system,control,data,msg) == FAILURE)
-    snprintf( errmsg, 512, "Error on: %s. "
+    error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
-    "System could not be initialized! Terminating.", msg );
+                                  "initialized! Terminating.",msg));
-    system->error_ptr->one(FLERR, errmsg);
-  }
 
-  if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
+  if (Init_Workspace(system,control,workspace,msg) == FAILURE)
-    snprintf( errmsg, 512, "Error on: %s. "
+    error->one(FLERR,"init_workspace: not enough memory. "
-    "Sim_data couldn't be initialized! Terminating.", msg );
+               "Workspace could not be initialized. Terminating.");
-    system->error_ptr->one(FLERR, errmsg);
-  }
 
-  if (Init_Workspace( system, control, workspace, msg ) ==
+  if (Init_ListsOMP(system,control,data,workspace,lists,mpi_data,msg) == FAILURE)
-      FAILURE) {
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
-    system->error_ptr->one(FLERR, "init_workspace: not enough memory. "
+                                  "initialized. Terminating.",msg));
-    "Workspace couldn't be initialized! Terminating.");
-  }
 
-  if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
+  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
-      FAILURE) {
+    error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
-      snprintf( errmsg, 512, "Error on: %s. "
+                                  "Terminating.",msg));
-      "System could not be initialized! Terminating.", msg );
-      system->error_ptr->one(FLERR, errmsg);
-    }
-
-  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
-    snprintf( errmsg, 512, "Error on: %s"
-    "Could not open output files! Terminating.", msg );
-    system->error_ptr->one(FLERR, errmsg);
-  }
-
-  if (control->tabulate) {
-    if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
-      snprintf( errmsg, 512, "Error on: %s."
-      " Couldn't create lookup table! Terminating.", msg );
-      system->error_ptr->one(FLERR, errmsg);
-    }
-  }
 
+  if (control->tabulate)
+    if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
+      error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
+                                    "table. Terminating.",msg));
 
   Init_Force_FunctionsOMP(control);
 }

src/USER-REAXC/reaxc_init_md.cpp

@@ -39,6 +39,7 @@
 #include "reaxc_tool_box.h"
 
 #include "error.h"
+#include "fmt/format.h"
 
 int Init_System(reax_system *system, control_params *control, char * /*msg*/)
 {
@@ -89,20 +90,21 @@ void Init_Taper( control_params *control,  storage *workspace )
   double d1, d7;
   double swa, swa2, swa3;
   double swb, swb2, swb3;
+  LAMMPS_NS::Error *error = control->error_ptr;
 
   swa = control->nonb_low;
   swb = control->nonb_cut;
 
   if (fabs(swa) > 0.01 && control->me == 0)
-    control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" );
+    error->warning(FLERR, "Non-zero lower Taper-radius cutoff");
 
   if (swb < 0) {
-    control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff");
+    error->all(FLERR,"Negative upper Taper-radius cutoff");
   }
   else if(swb < 5 && control->me == 0) {
     char errmsg[256];
     snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb);
-    control->error_ptr->warning( FLERR, errmsg );
+    error->warning(FLERR, errmsg);
   }
 
   d1 = swb - swa;
@@ -166,6 +168,7 @@ int  Init_Lists( reax_system *system, control_params *control,
   int mincap = system->mincap;
   double safezone = system->safezone;
   double saferzone = system->saferzone;
+  LAMMPS_NS::Error *error = system->error_ptr;
 
   bond_top = (int*) calloc(system->total_cap, sizeof(int));
   hb_top = (int*) calloc(system->local_cap, sizeof(int));
@@ -182,9 +185,9 @@ int  Init_Lists( reax_system *system, control_params *control,
     total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
 
     if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
-                    *lists+HBONDS ) ) {
+                    *lists+HBONDS))
-      control->error_ptr->one(FLERR, "Not enough space for hbonds list.");
+      error->one(FLERR, "Not enough space for hbonds list.");
-    }
+
     (*lists+HBONDS)->error_ptr = system->error_ptr;
   }
 
@@ -196,17 +199,17 @@ int  Init_Lists( reax_system *system, control_params *control,
   bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
 
   if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
-                  *lists+BONDS ) ) {
+                  *lists+BONDS))
-    control->error_ptr->one(FLERR, "Not enough space for bonds list.");
+    error->one(FLERR, "Not enough space for bonds list.");
-  }
+
   (*lists+BONDS)->error_ptr = system->error_ptr;
 
   /* 3bodies list */
   cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
   if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
-                  *lists+THREE_BODIES ) ){
+                  *lists+THREE_BODIES))
-    control->error_ptr->one(FLERR,"Problem in initializing angles list.");
+    error->one(FLERR,"Problem in initializing angles list.");
-  }
+
   (*lists+THREE_BODIES)->error_ptr = system->error_ptr;
 
   free(hb_top);
@@ -221,38 +224,36 @@ void Initialize( reax_system *system, control_params *control,
                  mpi_datatypes *mpi_data, MPI_Comm comm)
 {
   char msg[MAX_STR];
+  LAMMPS_NS::Error *error = system->error_ptr;
 
-  if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
+  if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
-    control->error_ptr->one(FLERR,"Could not create datatypes");
+    error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
-  }
+               "Mpi_data could not be initialized! Terminating.");
 
-  if (Init_System(system, control, msg) == FAILURE) {
+  if (Init_System(system,control,msg) == FAILURE)
-    control->error_ptr->one(FLERR,"System could not be initialized");
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
-  }
+                                  "initialized! Terminating.",msg));
 
-  if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
+  if (Init_Simulation_Data( system,control,data,msg) == FAILURE)
-    control->error_ptr->one(FLERR,"Sim_data could not be initialized");
+    error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
-  }
+                                  "initialized! Terminating.",msg));
 
-  if (Init_Workspace( system, control, workspace, msg ) ==
+  if (Init_Workspace( system,control,workspace,msg) == FAILURE)
-      FAILURE) {
+    error->one(FLERR,"init_workspace: not enough memory. "
-    control->error_ptr->one(FLERR,"Workspace could not be initialized");
+               "Workspace could not be initialized. Terminating.");
-  }
 
-  if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) ==
+  if (Init_Lists(system, control, data, workspace, lists, mpi_data, msg) ==FAILURE)
-      FAILURE) {
+    error->one(FLERR,fmt::format("Error on: {}. System could not be "
-    control->error_ptr->one(FLERR,"Lists could not be initialized");
+                                  "initialized. Terminating.",msg));
-    }
 
-  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
+  if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
-    control->error_ptr->one(FLERR,"Could not open output files");
+    error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
-  }
+                                  "Terminating.",msg));
 
-  if (control->tabulate) {
+  if (control->tabulate)
-    if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
+    if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
-    control->error_ptr->one(FLERR,"Lookup table could not be created");
+      error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
-    }
+                                    "table. Terminating.",msg));
-  }
 
 
   Init_Force_Functions(control);

src/balance.cpp

@@ -113,7 +113,7 @@ void Balance::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Balance command before simulation box is defined");
 
-  if (me == 0 && screen) fprintf(screen,"Balancing ...\n");
+  if (me == 0) utils::logmesg(lmp,"Balancing ...\n");
 
   // parse required arguments
 

src/change_box.cpp

@@ -49,7 +49,7 @@ void ChangeBox::command(int narg, char **arg)
     error->all(FLERR,"Change_box command before simulation box is defined");
   if (narg < 2) error->all(FLERR,"Illegal change_box command");
 
-  if (comm->me == 0 && screen) fprintf(screen,"Changing box ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");
 
   // group
 

src/comm.h

@@ -253,6 +253,22 @@ be generated and LAMMPS may lose atoms or use incorrect periodic images of atoms
 interaction lists.  To avoid, either define pair style zero with a suitable cutoff
 or use comm_modify cutoff.
 
+W: Communication cutoff is shorter than a bond length based estimate. This may lead to errors.
+
+Since LAMMPS stores topology data with individual atoms, all atoms comprising
+a bond, angle, dihedral or improper must be present on any sub-domain that
+"owns" the atom with the information, either as a local or a ghost atom. The
+communication cutoff is what determines up to what distance from a sub-domain
+boundary ghost atoms are created.  The communication cutoff is by default the
+largest non-bonded cutoff plus the neighbor skin distance, but for short or
+non-bonded cutoffs and/or long bonds, this may not be sufficient. This warning
+indicates that there is an increased risk of a simulation stopping unexpectedly
+because of Bond/Angle/Dihedral/Improper atoms missing.  It can be silenced by
+manually setting the communication cutoff via comm_modify cutoff.  However,
+since the heuristic used to determine the estimate is not always accurate, it
+is not changed automatically and the warning may be ignored depending on the
+specific system being simulated.
+
 UNDOCUMENTED
 
 U: OMP_NUM_THREADS environment is not set.

src/delete_atoms.cpp

@@ -282,8 +282,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
   int group1bit = group->bitmask[igroup1];
   int group2bit = group->bitmask[igroup2];
 
-  if (comm->me == 0 && screen)
+  if (comm->me == 0) utils::logmesg(lmp,"System init for delete_atoms ...\n");
-    fprintf(screen,"System init for delete_atoms ...\n");
 
   // request a full neighbor list for use by this command
 

src/delete_bonds.cpp

@@ -51,11 +51,10 @@ void DeleteBonds::command(int narg, char **arg)
   // init entire system since comm->borders is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
-  if (comm->me == 0 && screen)
+  if (comm->me == 0) utils::logmesg(lmp,"System init for delete_bonds ...\n");
-    fprintf(screen,"System init for delete_bonds ...\n");
   lmp->init();
 
-  if (comm->me == 0 && screen) fprintf(screen,"Deleting bonds ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Deleting bonds ...\n");
 
   // identify group
 

src/displace_atoms.cpp

@@ -34,6 +34,7 @@
 #include "math_extra.h"
 #include "memory.h"
 #include "error.h"
+#include "utils.h"
 #include "fmt/format.h"
 
 using namespace LAMMPS_NS;
@@ -68,7 +69,7 @@ void DisplaceAtoms::command(int narg, char **arg)
     error->all(FLERR,"Cannot displace_atoms after "
                "reading restart file with per-atom info");
 
-  if (comm->me == 0 && screen) fprintf(screen,"Displacing atoms ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Displacing atoms ...\n");
 
   // group and style
 

src/pair_buck_coul_cut.cpp

@@ -69,8 +69,7 @@ void PairBuckCoulCut::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
-  double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;
+  double rsq,r2inv,r6inv,r,rexp,forcecoul,forcebuck,factor_coul,factor_lj;
-  double r,rexp;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   evdwl = ecoul = 0.0;

src/pair_lj_cubic.cpp

@@ -129,8 +129,7 @@ void PairLJCubic::compute(int eflag, int vflag)
           if (rsq <= cut_inner_sq[itype][jtype])
             evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
           else
-            evdwl = epsilon[itype][jtype]*
+            evdwl = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0);
-              (PHIS + DPHIDS*t - A3*t*t*t/6.0);
           evdwl *= factor_lj;
 
           if (evflag) ev_tally(i,j,nlocal,newton_pair,
@@ -222,10 +221,11 @@ void PairLJCubic::coeff(int narg, char **arg)
 double PairLJCubic::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) {
-    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+    epsilon[i][j] = epsilon[j][i] = mix_energy(epsilon[i][i],epsilon[j][j],
                                                sigma[i][i],sigma[j][j]);
-    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+    sigma[i][j] = sigma[j][i] = mix_distance(sigma[i][i],sigma[j][j]);
-    cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
+    cut_inner[i][j] = cut_inner[j][i] = mix_distance(cut_inner[i][i],
+                                                     cut_inner[j][j]);
     cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
   }
 
@@ -329,6 +329,13 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype,
   double r,t;
   double rmin;
 
+  // this is a truncated potential with an implicit cutoff
+
+  if (rsq >= cutsq[itype][jtype]) {
+    fforce=0.0;
+    return 0.0;
+  }
+
   r2inv = 1.0/rsq;
   if (rsq <= cut_inner_sq[itype][jtype]) {
     r6inv = r2inv*r2inv*r2inv;
@@ -344,8 +351,7 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype,
   if (rsq <= cut_inner_sq[itype][jtype])
     philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
   else
-    philj = epsilon[itype][jtype]*
+    philj = epsilon[itype][jtype]*(PHIS + DPHIDS*t - A3*t*t*t/6.0);
-      (PHIS + DPHIDS*t - A3*t*t*t/6.0);
 
   return factor_lj*philj;
 }

src/pair_lj_cut_coul_wolf.cpp

@@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j)
   lj3[j][i] = lj3[i][j];
   lj4[j][i] = lj4[i][j];
   offset[j][i] = offset[i][j];
+  cut_ljsq[j][i] = cut_ljsq[i][j];
 
   // compute I,J contribution to long-range tail correction
   // count total # of atoms of type I and J via Allreduce

src/pair_ufm.cpp

@@ -53,7 +53,6 @@ PairUFM::~PairUFM()
     memory->destroy(uf1);
     memory->destroy(uf2);
     memory->destroy(uf3);
-    memory->destroy(uf4);
     memory->destroy(offset);
   }
 }
@@ -154,7 +153,6 @@ void PairUFM::allocate()
   memory->create(uf1,n+1,n+1,"pair:uf1");
   memory->create(uf2,n+1,n+1,"pair:uf2");
   memory->create(uf3,n+1,n+1,"pair:uf3");
-  memory->create(uf4,n+1,n+1,"pair:uf4");
   memory->create(offset,n+1,n+1,"pair:offset");
 }
 
@@ -225,12 +223,12 @@ double PairUFM::init_one(int i, int j)
                                sigma[i][i],sigma[j][j]);
     sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
     cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+    scale[i][j] = 1.0;
   }
 
   uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0);
   uf2[i][j] = 1.0 / pow(sigma[i][j],2.0);
   uf3[i][j] = epsilon[i][j];
-  uf4[i][j] = sigma[i][j];
 
   if (offset_flag) {
     double ratio = pow(cut[i][j] / sigma[i][j],2.0);
@@ -240,7 +238,6 @@ double PairUFM::init_one(int i, int j)
   uf1[j][i] = uf1[i][j];
   uf2[j][i] = uf2[i][j];
   uf3[j][i] = uf3[i][j];
-  uf4[j][i] = uf4[i][j];
   scale[j][i] = scale[i][j];
   offset[j][i] = offset[i][j];
 
@@ -263,6 +260,7 @@ void PairUFM::write_restart(FILE *fp)
         fwrite(&epsilon[i][j],sizeof(double),1,fp);
         fwrite(&sigma[i][j],sizeof(double),1,fp);
         fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&scale[i][j],sizeof(double),1,fp);
       }
     }
 }
@@ -287,10 +285,12 @@ void PairUFM::read_restart(FILE *fp)
           utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error);
           utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error);
           utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
+          utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,NULL,error);
         }
         MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
         MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
       }
     }
 }

src/pair_ufm.h

@@ -51,7 +51,7 @@ class PairUFM : public Pair {
   double cut_global;
   double **cut,**scale;
   double **epsilon,**sigma;
-  double **uf1,**uf2,**uf3,**uf4,**offset;
+  double **uf1,**uf2,**uf3,**offset;
 
   virtual void allocate();
 };

src/pair_zbl.cpp

@@ -339,7 +339,7 @@ void PairZBL::read_restart_settings(FILE *fp)
 void PairZBL::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
-    fprintf(fp,"%d %g\n",i,z[i]);
+    fprintf(fp,"%d %g %g\n",i,z[i],z[i]);
 }
 
 /* ----------------------------------------------------------------------

src/read_dump.cpp

@@ -120,7 +120,7 @@ void ReadDump::command(int narg, char **arg)
 
   // find the snapshot and read/bcast/process header info
 
-  if (me == 0 && screen) fprintf(screen,"Scanning dump file ...\n");
+  if (me == 0) utils::logmesg(lmp,"Scanning dump file ...\n");
 
   bigint ntimestep = seek(nstep,1);
   if (ntimestep < 0)
@@ -135,8 +135,7 @@ void ReadDump::command(int narg, char **arg)
 
   // read in the snapshot and reset system
 
-  if (me == 0 && screen)
+  if (me == 0) utils::logmesg(lmp,"Reading snapshot from dump file ...\n");
-    fprintf(screen,"Reading snapshot from dump file ...\n");
 
   bigint natoms_prev = atom->natoms;
   atoms();

src/read_restart.cpp

@@ -103,7 +103,7 @@ void ReadRestart::command(int narg, char **arg)
   // open single restart file or base file for multiproc case
 
   if (me == 0) {
-    if (screen) fprintf(screen,"Reading restart file ...\n");
+    utils::logmesg(lmp,"Reading restart file ...\n");
     std::string hfile = file;
     if (multiproc) {
       hfile.replace(hfile.find("%"),1,"base");
@@ -620,10 +620,9 @@ void ReadRestart::header()
 
     if (flag == VERSION) {
       char *version = read_string();
-      if (me == 0) {
+      if (me == 0)
-        if (screen) fprintf(screen,"  restart file = %s, LAMMPS = %s\n",
+        utils::logmesg(lmp,fmt::format("  restart file = {}, LAMMPS = {}\n",
-                            version,universe->version);
+                                       version,universe->version));
-      }
       delete [] version;
 
       // we have no forward compatibility, thus exit with error

src/replicate.cpp

@@ -48,7 +48,7 @@ void Replicate::command(int narg, char **arg)
   int me = comm->me;
   int nprocs = comm->nprocs;
 
-  if (me == 0 && screen) fprintf(screen,"Replicating atoms ...\n");
+  if (me == 0) utils::logmesg(lmp,"Replicating atoms ...\n");
 
   // nrep = total # of replications
 
@@ -349,12 +349,14 @@ void Replicate::command(int narg, char **arg)
     int size_buf_all = 0;
     MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
 
-    if (me == 0 && screen) {
+    if (me == 0) {
-      fmt::print(screen,"  bounding box image = ({} {} {}) to ({} {} {})\n",
+      auto mesg = fmt::format("  bounding box image = ({:.8} {:.8} {:.8}) "
+                              "to ({:.8} {:.8} {:.8})\n",
                               _imagelo[0],_imagelo[1],_imagelo[2],
                               _imagehi[0],_imagehi[1],_imagehi[2]);
-      fmt::print(screen,"  bounding box extra memory = {:.2f} MB\n",
+      mesg += fmt::format("  bounding box extra memory = {:.2f} MB\n",
                           (double)size_buf_all*sizeof(double)/1024/1024);
+      utils::logmesg(lmp,mesg);
     }
 
     // rnk offsets
@@ -632,11 +634,10 @@ void Replicate::command(int narg, char **arg)
     int sum = 0;
     MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world);
     double avg = (double) sum / nprocs;
-    if (me == 0 && screen)
+    if (me == 0)
-      fprintf(screen,"  average # of replicas added to proc = %.2f "
+      utils::logmesg(lmp,fmt::format("  average # of replicas added to proc ="
-              "out of %i (%.2f %%)\n",
+                                     " {:.2f} out of {} ({:.2f}%)\n",
-              avg,nx*ny*nz,avg/(nx*ny*nz)*100.0);
+                                     avg,nx*ny*nz,avg/(nx*ny*nz)*100.0));
-
   } else {
 
     for (int iproc = 0; iproc < nprocs; iproc++) {

src/set.cpp

@@ -82,7 +82,7 @@ void Set::command(int narg, char **arg)
   // loop over keyword/value pairs
   // call appropriate routine to reset attributes
 
-  if (comm->me == 0 && screen) fprintf(screen,"Setting atom values ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"Setting atom values ...\n");
 
   int allcount,origarg;
 
@@ -1264,7 +1264,7 @@ void Set::topology(int keyword)
   // init entire system since comm->exchange is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
-  if (comm->me == 0 && screen) fprintf(screen,"  system init for set ...\n");
+  if (comm->me == 0) utils::logmesg(lmp,"  system init for set ...\n");
   lmp->init();
 
   if (domain->triclinic) domain->x2lamda(atom->nlocal);

src/utils.cpp

@@ -82,7 +82,7 @@ using namespace LAMMPS_NS;
  *  even with char * type variables.
  *  Example: utils::strmatch(text, std::string("^") + charptr)
  */
-bool utils::strmatch(std::string text, std::string pattern)
+bool utils::strmatch(const std::string &text, const std::string &pattern)
 {
   const int pos = re_match(text.c_str(),pattern.c_str());
   return (pos >= 0);

src/utils.h

@@ -35,7 +35,7 @@ namespace LAMMPS_NS {
      *  \param pattern the search pattern, which may contain regexp markers
      *  \return true if the pattern matches, false if not
      */
-    bool strmatch(std::string text, std::string pattern);
+    bool strmatch(const std::string &text, const std::string &pattern);
 
     /** \brief Send message to screen and logfile, if available
      *

src/write_data.cpp

@@ -105,8 +105,7 @@ void WriteData::command(int narg, char **arg)
   //     e.g. pair hybrid coeffs, dpd ghost-atom velocity setting
 
   if (noinit == 0) {
-    if (comm->me == 0 && screen)
+    if (comm->me == 0) utils::logmesg(lmp,"System init for write_data ...\n");
-      fputs("System init for write_data ...\n",screen);
     lmp->init();
 
     // move atoms to new processors before writing file

src/write_restart.cpp

@@ -87,8 +87,7 @@ void WriteRestart::command(int narg, char **arg)
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
 
   if (noinit == 0) {
-    if (comm->me == 0 && screen)
+    if (comm->me == 0) utils::logmesg(lmp,"System init for write_restart ...\n");
-      fprintf(screen,"System init for write_restart ...\n");
     lmp->init();
 
     // move atoms to new processors before writing file

unittest/force-styles/CMakeLists.txt

@@ -5,6 +5,23 @@ if(NOT YAML_FOUND)
   return()
 endif()
 
+if(CMAKE_VERSION VERSION_LESS 3.12)
+  # adjust so we find Python 3 versions before Python 2 on old systems with old CMake
+  set(Python_ADDITIONAL_VERSIONS 3.8 3.7 3.6 3.5)
+  find_package(PythonInterp) # Deprecated since version 3.12
+  if(PYTHONINTERP_FOUND)
+    set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
+  endif()
+else()
+  find_package(Python COMPONENTS Interpreter)
+endif()
+if (Python_EXECUTABLE)
+  add_custom_target(check-tests
+    ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/check_tests.py
+    -s ${LAMMPS_SOURCE_DIR} -t ${CMAKE_CURRENT_SOURCE_DIR}/tests
+    COMMENT "Check completeness of force style tests")
+endif()
+
 set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})

unittest/force-styles/check_tests.py

@@ -0,0 +1,184 @@
+#!/usr/bin/env python3
+import os, re, sys
+from glob import glob
+from argparse import ArgumentParser
+
+parser = ArgumentParser(prog='check_tests.py',
+                        description="Check force tests for completeness")
+
+parser.add_argument("-v", "--verbose",
+                    action='store_true',
+                    help="Enable verbose output")
+
+parser.add_argument("-t", "--tests",
+                    help="Path to LAMMPS test YAML format input files")
+parser.add_argument("-s", "--src",
+                    help="Path to LAMMPS sources")
+
+args = parser.parse_args()
+verbose = args.verbose
+src_dir = args.src
+tests_dir = args.tests
+
+LAMMPS_DIR = os.path.realpath(os.path.join(os.path.dirname(__file__), '..', '..'))
+
+if not src_dir:
+    src_dir = os.path.join(LAMMPS_DIR , 'src')
+
+if not tests_dir:
+    tests_dir = os.path.join(LAMMPS_DIR, 'unittest', 'force-styles', 'tests')
+
+try:
+    src_dir = os.path.abspath(os.path.expanduser(src_dir))
+    tests_dir = os.path.abspath(os.path.expanduser(tests_dir))
+except:
+    parser.print_help()
+    sys.exit(1)
+
+if not os.path.isdir(src_dir):
+    sys.exit(f"LAMMPS source path {src_dir} does not exist")
+
+if not os.path.isdir(tests_dir):
+    sys.exit(f"LAMMPS test inputs path {tests_dir} does not exist")
+
+headers = glob(os.path.join(src_dir, '*', '*.h'))
+headers += glob(os.path.join(src_dir, '*.h'))
+
+angle = {}
+bond = {}
+compute = {}
+dihedral = {}
+dump = {}
+fix = {}
+improper = {}
+kspace = {}
+pair = {}
+
+style_pattern = re.compile("(.+)Style\((.+),(.+)\)")
+gpu = re.compile("(.+)/gpu$")
+intel = re.compile("(.+)/intel$")
+kokkos = re.compile("(.+)/kk$")
+kokkos_skip = re.compile("(.+)/kk/(host|device)$")
+omp = re.compile("(.+)/omp$")
+opt = re.compile("(.+)/opt$")
+removed = re.compile("(.*)Deprecated$")
+
+def register_style(styles, name, info):
+    if name in styles:
+        styles[name]['gpu'] += info['gpu']
+        styles[name]['intel'] += info['intel']
+        styles[name]['kokkos'] += info['kokkos']
+        styles[name]['omp'] += info['omp']
+        styles[name]['opt'] += info['opt']
+        styles[name]['removed'] += info['removed']
+    else:
+        styles[name] = info
+
+print("Parsing style names from C++ tree in: ", src_dir)
+
+for header in headers:
+    if verbose: print("Checking ", header)
+    with open(header) as f:
+        for line in f:
+            matches = style_pattern.findall(line)
+
+            for m in matches:
+                # skip over internal styles w/o explicit documentation
+                style = m[1]
+                if style.isupper():
+                    continue
+
+                # detect, process, and flag suffix styles:
+                info = { 'kokkos':  0, 'gpu':     0, 'intel':   0, \
+                         'omp':     0, 'opt':     0, 'removed': 0 }
+                suffix = kokkos_skip.match(style)
+                if suffix:
+                    continue
+                suffix = gpu.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['gpu'] = 1
+                suffix = intel.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['intel'] = 1
+                suffix = kokkos.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['kokkos'] = 1
+                suffix = omp.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['omp'] = 1
+                suffix = opt.match(style)
+                if suffix:
+                    style = suffix.groups()[0]
+                    info['opt'] = 1
+                deprecated = removed.match(m[2])
+                if deprecated:
+                    info['removed'] = 1
+
+                # register style and suffix flags
+                if m[0] == 'Angle':
+                    register_style(angle,style,info)
+                elif m[0] == 'Bond':
+                    register_style(bond,style,info)
+                elif m[0] == 'Dihedral':
+                    register_style(dihedral,style,info)
+                elif m[0] == 'Improper':
+                    register_style(improper,style,info)
+                elif m[0] == 'KSpace':
+                    register_style(kspace,style,info)
+                elif m[0] == 'Pair':
+                    register_style(pair,style,info)
+
+
+
+def check_tests(name,styles,yaml,search,skip=()):
+    yaml_files = glob(os.path.join(tests_dir, yaml))
+    tests = set()
+    missing = set()
+    search_pattern = re.compile(search)
+    for y in yaml_files:
+        if verbose: print("Checking: ",y)
+        with open(y) as f:
+            for line in f:
+                matches = search_pattern.findall(line)
+                for m in matches:
+                    if m[1] == 'hybrid' or m[1] == 'hybrid/overlay':
+                        for s in m[0].split():
+                            if s in styles:
+                                tests.add(s)
+                    else:
+                        tests.add(m[1])
+    for s in styles:
+        # known undocumented aliases we need to skip
+        if s in skip: continue
+        if not s in tests:
+            if not styles[s]['removed']:
+                if verbose: print("No test for %s style %s" % (name,s))
+                missing.add(s)
+
+    num_missing = len(missing)
+    total = len(styles)
+    num_tests = total - num_missing
+    print(f"\nTests available for {name} styles: {num_tests} of {total}")
+    print("No tests for: ", list(missing))
+    return num_missing
+
+counter = 0
+counter += check_tests('pair',pair,'*-pair-*.yaml',
+                       '.*pair_style:\s*((\S+).*)?',skip=('meam','lj/sf'))
+counter += check_tests('bond',bond,'bond-*.yaml',
+                       '.*bond_style:\s*((\S+).*)?')
+counter += check_tests('angle',angle,'angle-*.yaml',
+                       '.*angle_style:\s*((\S+).*)?')
+counter += check_tests('dihedral',dihedral,'dihedral-*.yaml',
+                       '.*dihedral_style:\s*((\S+).*)?')
+counter += check_tests('improper',improper,'improper-*.yaml',
+                       '.*improper_style:\s*((\S+).*)?')
+counter += check_tests('kspace',kspace,'kspace-*.yaml',
+                       '.*kspace_style\s*((\S+).*)?')
+
+total = len(pair)+len(bond)+len(angle)+len(dihedral)+len(improper)+len(kspace)
+print(f"\nTotal tests missing: {counter} of {total}")

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

@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Jul 30 03:30:06 202
+epsilon: 5e-13
+prerequisites: ! |
+  pair born
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.metal
+pair_style: born 8.0
+pair_coeff: ! |
+  * * 6.08 0.317 2.340 24.18 11.51
+extract: ! ""
+natoms: 32
+init_vdwl: 836.893711811487
+init_coul: 0
+init_stress: ! |2-
+   2.1907762159508770e+03  2.1533146615415390e+03  2.1384803888060319e+03  3.1458958046100697e+01 -5.2331768978302460e+00 -1.2410855173406260e+01
+init_forces: ! |2
+    1  6.1952278656609625e+00  1.6628887543469570e+01  2.3406241273969628e+00
+    2 -7.1498478250272974e+00 -1.9650729468423989e+01  1.3392331597463706e+01
+    3 -8.4302759991532952e+00  4.5935465074977714e+01 -1.1339628764311961e+01
+    4  6.6013347699419995e+00 -2.2770126898611998e+00 -1.4793531675390774e+01
+    5  8.8132464681297229e+00  3.2091565756514420e+01  1.0510805603350610e+01
+    6  1.0484038408463748e+01  9.4085458810652689e+00 -1.1561120732403498e+00
+    7 -1.4142880457618997e+01  2.1179702223374814e+01 -1.6277650983857441e+00
+    8 -1.6212550653790164e+01 -1.5776737518534750e+01  8.2546279217585035e+00
+    9  2.2842749772666266e+00 -1.5405998927734670e+01 -6.1169286615136649e+00
+   10 -5.6088561559285921e+00 -2.9980200955395699e+01 -2.8361114533155039e+01
+   11 -1.0796936404967482e+01 -1.4085775254255909e+01  1.0322820000470387e+01
+   12  4.9935473695250936e+00 -2.0508984017848242e+01 -3.9212800338387188e-01
+   13 -3.8342965060925644e+00  5.8453344255223003e+00 -1.1781310586322938e+01
+   14  1.2960559403161112e+01 -5.7879190752621907e+00  1.6324972340830911e+01
+   15 -7.5631698457336611e+00  7.5962132139231553e+00 -7.5008652746855180e+00
+   16  2.7227909176641056e+01 -2.2159697717922022e+01  9.0018115646343890e+00
+   17  9.6743623705665449e+00  3.1763667293227797e+01  1.7437438229370321e+00
+   18 -3.3175129754412701e+01 -5.7620879906320663e+00 -1.6758037406277673e+01
+   19 -3.4363169461589663e+01 -1.6361294228706516e+01  9.5257528857146188e+00
+   20  6.3606452908246656e+00  4.8320683138296658e+00 -7.1004418004298362e+00
+   21  3.7194448979025765e+01  1.0842684015015067e+01  3.9593216918575974e-01
+   22  4.0813085193467058e-01 -2.1849731691352865e+01 -1.5393240154689587e+00
+   23  9.0194539312342243e+00  2.7646519773287814e+01 -1.8893395925821068e+01
+   24  2.7633552340313585e+01  2.1176334996344043e+01  1.9050374400981202e+01
+   25  1.8215010599705714e+01  7.8343723407555865e-01 -1.1516192459397450e+01
+   26 -9.6728258529328315e+00 -3.3921248222992517e+01  2.9174727715069260e+01
+   27  1.0237099691004113e+01  1.1774417628369038e+00  9.0059613217903767e-01
+   28  5.7207612737003188e+00  1.2091973176094161e+01  1.6885831883966489e+01
+   29  8.0920152886696819e+00  2.3976025150348377e+01 -1.0543989422319544e+00
+   30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01
+   31 -5.5566952298732328e+00 -2.8420402803389738e+01  1.7818115115845121e+01
+   32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00
+run_vdwl: 808.581991307929
+run_coul: 0
+run_stress: ! |2-
+   2.1352577876164714e+03  2.1048336346087822e+03  2.0866093207888316e+03  1.6710708502154183e+01 -7.2805172515122214e+00 -5.1007546794256298e+00
+run_forces: ! |2
+    1  4.3996728759831116e+00  1.3617808952853350e+01  3.9365269387608910e+00
+    2 -5.8870109187129227e+00 -1.6653786974892565e+01  1.0458442718468866e+01
+    3 -2.5384607642764081e+00  2.7976453386304165e+01 -7.9538384346985778e+00
+    4  2.6011652570379979e+00  3.4444982822291809e-01 -1.4078044299688214e+01
+    5  6.2739400167978490e+00  2.3321353952206238e+01  9.8524679762955127e+00
+    6  9.7615972917437634e+00  9.8314066166309821e+00  9.1579317972042351e-01
+    7 -8.4994423410616129e+00  1.7133945132359301e+01 -2.1335415687539081e+00
+    8 -1.4401879593786829e+01 -1.0717410919398073e+01  6.2772265942246497e+00
+    9  2.4581092844990748e+00 -1.5139809581001368e+01 -6.0486224458444502e+00
+   10  5.7295535185278368e-01 -2.2473696014663325e+01 -1.8469640259236243e+01
+   11 -8.3438231201666824e+00 -1.1773385047512056e+01  8.0911869578298905e+00
+   12  5.6018202198927955e+00 -1.3190833667603776e+01  3.2425752936252150e-01
+   13 -5.1665403937031575e+00  3.8641569820964516e+00 -8.0278457568777704e+00
+   14  1.1059028830337486e+01 -3.5867141219142817e-01  8.3359673389637585e+00
+   15 -7.0225257033738311e+00  3.4315031664638429e+00 -5.9505539807290697e+00
+   16  1.5086691796848593e+01 -1.7105542466895855e+01  6.8923022058483863e+00
+   17  7.7552246185118392e+00  2.3712928096926632e+01 -1.1565629751691666e+00
+   18 -2.2415417000611026e+01 -5.6849910964810348e+00 -1.0167777125296530e+01
+   19 -2.2914820778853272e+01 -9.2271207471412673e+00  6.1677237945523231e+00
+   20  6.5866441066676380e+00  6.2266458578595580e+00 -6.7918108679194686e+00
+   21  2.5378769975471076e+01  6.5502175694342872e+00  2.7113928300966954e+00
+   22  1.4722121850540351e+00 -1.6174770388907241e+01 -3.6146790093186110e+00
+   23  3.9177677709068743e+00  1.6640247776368867e+01 -1.5217886244976798e+01
+   24  1.6292888686152281e+01  1.6539457853286358e+01  1.3246494291709737e+01
+   25  1.2399183978889422e+01  2.2450939828300065e+00 -8.4542270100046313e+00
+   26 -5.5487323330521612e+00 -2.0228255850187249e+01  1.8528693239502584e+01
+   27  7.5279483917695700e+00 -3.0072122179470506e+00  6.9304022265424459e-01
+   28 -3.8508457491974468e-01  9.5889969664907753e+00  1.3098728886480401e+01
+   29  5.7371217847825058e+00  1.5830079463104170e+01 -9.7700534543667272e-01
+   30 -7.4069396659644475e+00 -5.7323481111133043e+00 -1.2021778057070120e+01
+   31 -3.9192345419264893e+00 -2.1509286285601934e+01  1.3203747851309895e+01
+   32 -3.0432830692790130e+01 -7.8776248019003354e+00 -1.6701791747605144e+00
+...

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

@@ -0,0 +1,99 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 06:07:46 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair beck
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: beck 8.0
+pair_coeff: ! |
+  1 1 373819.598904137 28.2055530290112 2.54311150773344 6.45119303700108 1.00000009333875e-08 
+  1 2 188732.867506666 1.58535069063336 1.80358763111607 9.22323106962691 1.00000503923374e-08 
+  1 3 372929.117857172 62.5861808655412 2.89012293867672 5.65785853622366 1.00000008354245e-08 
+  1 4 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08 
+  1 5 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08 
+  2 2 159049.022501004 0.00299336324397673 0.275490844625076 16.6523193856799 0.000241724498519473 
+  2 3 187701.2954677 4.86307856902706 2.14815357618356 7.68261383618445 1e-08 
+  2 4 218203.981020928 0.000517174660531575 0.734503042998842 34.4348522827006 0.0467412026179555 
+  2 5 162661.754085342 3.63344256996623 2.09887538642021 7.87041640419657 1e-08 
+  3 3 372527.864673419 126.509975185435 3.23969692979246 5.03860977983238 1.00000000000002e-08 
+  3 4 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08 
+  3 5 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08 
+  4 4 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08 
+  4 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08 
+  5 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08 
+extract: ! ""
+natoms: 29
+init_vdwl: 1878.87161628876
+init_coul: 0
+init_stress: ! |2-
+   3.9653395125210380e+02  4.0062392946132519e+02  6.5568989225726875e+02 -8.0274562500806340e+01  3.9101921977574932e+01  7.1424156350717041e+01
+init_forces: ! |2
+    1 -5.7703646834698050e+00  5.3626172016870179e+01  6.8152387910710914e+01
+    2  3.2972883693554330e+01  2.7127338328953833e+01 -3.8807136567427719e+01
+    3 -2.7273505400223168e+01 -7.2478167792380944e+01 -2.8527510980666975e+01
+    4 -4.9898744257936931e+00  1.3271467298677848e+00 -3.5510969654421602e+00
+    5 -1.5648384097328307e+00 -2.5866799631089283e+00  7.2863838365040516e+00
+    6 -1.0509259404578629e+02  1.1445164975905497e+02  1.0101045574187836e+02
+    7  1.5802128298862650e+00 -3.2718969508533746e+01 -1.9014163535575057e+02
+    8  5.7381466679820239e+00 -9.5410413525412299e+00  4.9716540758835414e+01
+    9  1.4669628559561360e+01  1.5815629392761036e+01  6.4943029721503763e+01
+   10  7.2006072426160827e+01 -9.1181261471408064e+01 -2.6140930226507500e+01
+   11 -1.4254674931905045e+00 -3.6089051348772632e+00 -5.8874523413127919e+00
+   12  1.0370765843460225e+01  5.0880988911406568e+00 -4.4200327934790868e+00
+   13  5.2427725845253743e+00 -2.0797738254017344e+00 -9.5513881936631739e-02
+   14 -2.1585074775692910e+00  4.3694340284035832e-01 -5.5704491820766906e+00
+   15 -1.2710262081503493e-01  5.4608359993916062e+00  1.9363789742460555e+00
+   16  5.9266979438329479e+01 -4.5770631987062039e+01 -1.3469774569542506e+02
+   17 -5.3413316791000994e+01  3.6656719829847511e+01  1.4477990252599034e+02
+   18 -1.7286218526144932e-02 -3.1312817534938031e-02  2.8728876117982739e-02
+   19 -1.1418071473805484e-04 -7.4501117461350460e-04  2.0218942927258910e-03
+   20 -7.3114347573910866e-04 -8.4754152456110760e-04  6.2725822118262344e-04
+   21 -1.5041197012152466e+01 -1.7705538542232574e+01  5.0462229892412417e+01
+   22 -2.4299946569509171e+01 -5.8884958731428503e+00 -3.8123664488777571e+01
+   23  3.9330609003637541e+01  2.3606202438282068e+01 -1.2327299051707064e+01
+   24  9.4525747555402901e+00 -4.6443137746060543e+01  2.5696248674091098e+01
+   25 -3.3871891666174648e+01  5.4509030941351639e+00 -2.8477988659242413e+01
+   26  2.4407663679789692e+01  4.0980536518832679e+01  2.7585614335790378e+00
+   27  9.4354114467686365e+00 -5.0365804752932377e+01  1.8995723437358020e+01
+   28 -3.8516188448751151e+01  1.6552971779437446e+01 -2.6060734296883002e+01
+   29  2.9089205657689586e+01  3.3820165138501068e+01  7.0599695508939604e+00
+run_vdwl: 1428.78447161318
+run_coul: 0
+run_stress: ! |2-
+   3.3133682607050150e+02  3.4060217164649231e+02  4.8454706072210047e+02 -7.9080499174653568e+01  3.3297144014338656e+01  5.7256788667282045e+01
+run_forces: ! |2
+    1 -5.4915214039797142e-02  4.7086906901310535e+01  5.0231826339113674e+01
+    2  2.2274719163120999e+01  1.8191762273734572e+01 -2.5842857844720946e+01
+    3 -2.5724706716649820e+01 -5.4516330784364939e+01 -2.1349575519597128e+01
+    4 -4.7433294908395087e+00  1.3313080392440735e+00 -3.4491815447070771e+00
+    5 -1.3807514198090951e+00 -2.2642849464423214e+00  6.7171018714111499e+00
+    6 -8.2592245387210966e+01  8.6983321760869828e+01  5.1323806931583903e+01
+    7  2.6798260757118104e+00 -2.3257244891331066e+01 -1.2266876330179147e+02
+    8  2.8150470064615405e+00 -4.3854243250382128e+00  4.6001621319998151e+01
+    9  1.0520851092946350e+01  1.0964067003857657e+01  4.5714683550670443e+01
+   10  5.8452770129703808e+01 -7.5387199282213828e+01 -2.4288657357568539e+01
+   11 -1.4986298700899252e+00 -3.3352660085872596e+00 -5.6314918332399992e+00
+   12  9.8819646623067161e+00  5.1023420678048312e+00 -4.9660765642879339e+00
+   13  4.9179046317794812e+00 -1.8634394522142279e+00 -7.3042165642329501e-02
+   14 -1.8942700959688847e+00  3.0617940045016334e-01 -4.8353794582874929e+00
+   15 -2.4550986071028169e-01  5.3431376753470570e+00  2.0111048989137132e+00
+   16  4.2373583844505298e+01 -3.5222126513219578e+01 -8.6552973189535123e+01
+   17 -3.5750086677468587e+01  2.4946889921492776e+01  9.7643619235526245e+01
+   18 -1.7159699819334771e-02 -3.1037092481215882e-02  2.8549213202403705e-02
+   19 -1.5013130414091906e-04 -7.7689283191413063e-04  2.0462361782961538e-03
+   20 -6.6913370393377079e-04 -7.8647498130642772e-04  6.0497538867195823e-04
+   21 -1.1365861419117126e+01 -1.2452736193977278e+01  3.7513739649609704e+01
+   22 -1.8376119645570274e+01 -4.6868518041054497e+00 -2.8327749791858562e+01
+   23  2.9731217125165866e+01  1.7152023756388417e+01 -9.1744585972541195e+00
+   24  9.6735461503659703e+00 -3.6675052680872092e+01  2.1693999493848398e+01
+   25 -2.8659710803514926e+01  4.3071613853577304e+00 -2.4297537006831149e+01
+   26  1.8974293551121786e+01  3.2356135651292043e+01  2.5800325028055706e+00
+   27  7.0065261991212431e+00 -3.7876324803641708e+01  1.3308628350888517e+01
+   28 -2.8378706931610381e+01  1.2353475951627091e+01 -1.8910569302499486e+01
+   29  2.1380572865116122e+01  2.5530170357525673e+01  5.5969489086824842e+00
+...

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

@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 16:17:46 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/dsf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: born/coul/dsf 0.25 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+extract: ! ""
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: -116.262182085427
+init_stress: ! |2-
+   4.6548476353031594e+02  4.5051121181207020e+02  7.8830780607527242e+02 -1.0070292272125850e+02  3.7932502866866969e+01  1.0553864562325985e+02
+init_forces: ! |2
+    1 -4.4641074718374796e+00  6.5654664922425383e+01  8.4289201975265982e+01
+    2  4.0311842353028624e+01  3.0257535401299727e+01 -4.9096930370239420e+01
+    3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
+    4 -5.4326075691646452e+00  1.4750070332641836e+00 -4.1453377417337594e+00
+    5 -2.1840552105120996e+00 -2.0820945236498694e+00  7.8504362907775436e+00
+    6 -1.3458475468447563e+02  1.4573608496561206e+02  1.3350063946264041e+02
+    7  3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
+    8  7.7977506904524754e+00 -8.5382231680036949e+00  6.6109004772120187e+01
+    9  1.9941491302607346e+01  1.3989277582182677e+01  8.2015176223230995e+01
+   10  9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
+   11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00
+   12  1.4309767269332680e+01  5.0245809380075501e+00 -3.2735260664726580e+00
+   13  5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01
+   14 -3.4645291929560251e+00  9.0208906948568557e-01 -6.1598725549849496e+00
+   15  1.6497973196839805e-01  5.7610138437210674e+00  1.0388423002469940e+00
+   16  7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02
+   17 -7.2047911016472369e+01  5.3986247830551847e+01  1.8071845329505265e+02
+   18  5.4865434693949500e-01  5.4795093909080101e+00 -8.4742180617754297e+00
+   19  1.9220633751034331e+00 -1.0885665726844067e+00  5.9236082764536580e+00
+   20 -2.9954564482234325e+00 -4.2803216032204601e+00  4.4747365104553127e+00
+   21 -1.6525887219216475e+01 -1.6791180321860896e+01  5.2088959037553678e+01
+   22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01
+   23  4.3840858038837126e+01  2.5199748035048120e+01 -1.1304867969464665e+01
+   24  9.7024935924746742e+00 -4.6652912712429462e+01  2.5828050400755373e+01
+   25 -3.8034229076586556e+01  3.3184478584168566e+00 -3.1022383460045887e+01
+   26  2.7759257897664870e+01  4.3090577628647004e+01  4.5508599095678770e+00
+   27  9.4540809516248068e+00 -5.0442863407123852e+01  1.9202978230103980e+01
+   28 -4.2634181882990454e+01  1.5556514661238053e+01 -2.8124333709589369e+01
+   29  3.3595845049033741e+01  3.4856379135410293e+01  8.9087361003241199e+00
+run_vdwl: 158.434782247931
+run_coul: -114.493744545081
+run_stress: ! |2-
+   3.6457599858106323e+02  3.5447775569312563e+02  5.1484466370895007e+02 -9.2184537777848647e+01  3.3327026119667003e+01  7.7318576297238295e+01
+run_forces: ! |2
+    1  3.3128565928816736e+00  5.4462232338907675e+01  5.7819825620081382e+01
+    2  2.4741711089801676e+01  1.7215897652018715e+01 -3.0619730806082021e+01
+    3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
+    4 -5.2186950995461077e+00  1.5388493910159622e+00 -4.0518642704153489e+00
+    5 -1.9740472219907386e+00 -1.6710869413430212e+00  7.2060846542775732e+00
+    6 -9.7531884089785336e+01  9.9793556580413593e+01  5.2098481038771901e+01
+    7  4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02
+    8  4.0961464557336393e+00 -1.6859216412227742e+00  5.7786048678057334e+01
+    9  1.3898962563226151e+01  6.1784815300352385e+00  5.3698406201380600e+01
+   10  6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01
+   11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00
+   12  1.3657116374147838e+01  5.0998174536259011e+00 -3.8311422196898803e+00
+   13  5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01
+   14 -3.2502839177058052e+00  7.6870953022794242e-01 -5.2552653229769204e+00
+   15  2.5381417765419339e-03  5.5670489097503530e+00  1.0731442832077982e+00
+   16  4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01
+   17 -4.3207417432057618e+01  3.4918390165235508e+01  1.0330298136883876e+02
+   18 -7.8633626956610705e-02  5.1621863754062458e+00 -7.8408453675787255e+00
+   19  2.3491071350704815e+00 -8.8427683425379833e-01  5.9940920406682379e+00
+   20 -2.9045058075719248e+00 -4.1696098186895840e+00  3.9210010976007874e+00
+   21 -1.1670443819074521e+01 -1.0138720509131051e+01  3.5558210752504820e+01
+   22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01
+   23  3.0835222734122727e+01  1.6748088264051564e+01 -7.4052523774694459e+00
+   24  9.4619363908432437e+00 -3.3810430721396280e+01  2.0200434023345363e+01
+   25 -3.0551295230862227e+01  1.9603242823861462e+00 -2.4994048576690659e+01
+   26  2.0444751175621061e+01  3.1599870621201820e+01  4.0782746097595677e+00
+   27  6.0377133407499386e+00 -3.4167133913114682e+01  1.2057831650379896e+01
+   28 -2.9188933983003132e+01  1.0118794842901607e+01 -1.8843451954617606e+01
+   29  2.3619323491389739e+01  2.4015398350159305e+01  6.7599228374505618e+00
+...

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

@@ -0,0 +1,104 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 08:16:19 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  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: born/coul/long 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: 225.821815126925
+init_stress: ! |2-
+   4.6612525076705970e+02  4.5192049348160413e+02  7.9054312633573579e+02 -1.0129685292097305e+02  3.7655412818406774e+01  1.0478181291601616e+02
+init_forces: ! |2
+    1 -4.2744108696657284e+00  6.5642054220174600e+01  8.4068009807453279e+01
+    2  4.0209522738991524e+01  3.0391856867047554e+01 -4.8931501726018531e+01
+    3 -3.3540726727201140e+01 -9.0449991379969646e+01 -3.5301558961902948e+01
+    4 -5.4885785516674979e+00  1.4626410325625918e+00 -4.0890601577514216e+00
+    5 -2.2350694244866340e+00 -2.1239955108357229e+00  7.8825539289387105e+00
+    6 -1.3482330132644344e+02  1.4551263245490924e+02  1.3402989973949579e+02
+    7  3.2821840108461391e+00 -4.2934247997881961e+01 -2.4388195408927425e+02
+    8  7.8570446396925950e+00 -8.2133354808482881e+00  6.5769503711676535e+01
+    9  1.9839975225527176e+01  1.3822693055199764e+01  8.2044384466659267e+01
+   10  9.3004047787970450e+01 -1.1568985557673800e+02 -3.3734439422949272e+01
+   11 -2.4562223670903149e+00 -2.9027350576449842e+00 -6.9791139670583542e+00
+   12  1.4141624811437495e+01  5.2480395572860976e+00 -3.4118151593075097e+00
+   13  5.5944695575403918e+00 -2.2564544265065911e+00 -2.8118827955857439e-01
+   14 -3.3931143022076142e+00  8.3034748750308529e-01 -6.1327528170362529e+00
+   15  2.1513231264984170e-01  5.7084754154484214e+00  1.0852103600963141e+00
+   16  7.5247045252500030e+01 -5.8376865855933296e+01 -1.7489363552152381e+02
+   17 -7.2022974087191926e+01  5.4112668733461028e+01  1.8109983873628573e+02
+   18  3.5544895988910530e-01  4.7679027784675689e+00 -7.8535469573407681e+00
+   19  1.9896275190907127e+00 -7.2221980303425570e-01  5.5228414587297143e+00
+   20 -2.9131810081491945e+00 -3.9874699319589832e+00  4.1258384099958381e+00
+   21 -1.6536109476873264e+01 -1.7262815582954772e+01  5.2560362014878798e+01
+   22 -2.7766837293068246e+01 -7.7369146407508609e+00 -4.0489966668197241e+01
+   23  4.3884324282162424e+01  2.5418121543685544e+01 -1.1563355106794365e+01
+   24  9.7879250792814165e+00 -4.7514640949588845e+01  2.6203562251670416e+01
+   25 -3.8118664793017828e+01  3.6915814138403089e+00 -3.1203282882257977e+01
+   26  2.7765720379168265e+01  4.3564020156664597e+01  4.3785200934507502e+00
+   27  9.7332846217867477e+00 -5.1358714846286986e+01  1.9618771137954440e+01
+   28 -4.2804238729856415e+01  1.6023907654535410e+01 -2.8346190173060055e+01
+   29  3.3466051778384887e+01  3.5333314670147345e+01  8.7040657727458015e+00
+run_vdwl: 158.335900653961
+run_coul: 227.519481819007
+run_stress: ! |2-
+   3.6506602865392705e+02  3.5585428642457043e+02  5.1680848895408769e+02 -9.2985899169663199e+01  3.2903363837288396e+01  7.6473482635305103e+01
+run_forces: ! |2
+    1  3.4740172617853893e+00  5.4427033324580684e+01  5.7644048187576466e+01
+    2  2.4668392407879004e+01  1.7380373624357460e+01 -3.0485716215327244e+01
+    3 -3.0671694156204694e+01 -6.2331978604378747e+01 -2.4103728438777690e+01
+    4 -5.2737304109033136e+00  1.5284950793734031e+00 -3.9921020549772610e+00
+    5 -2.0255504833066849e+00 -1.7100714676635147e+00  7.2330108241256656e+00
+    6 -9.7881003717091190e+01  9.9614229288208861e+01  5.2490654156474861e+01
+    7  4.2990290258145141e+00 -2.6421621905184072e+01 -1.3451140515447671e+02
+    8  4.2808123463930654e+00 -1.4375940794230757e+00  5.7456664036334345e+01
+    9  1.3778430151101199e+01  6.0184722609919223e+00  5.3704099643714095e+01
+   10  6.9397552620698804e+01 -8.8421946595841248e+01 -2.9728905442422285e+01
+   11 -2.6530111571763122e+00 -2.6254018596334130e+00 -6.9016422340163635e+00
+   12  1.3488997362465982e+01  5.3096601150880707e+00 -3.9760994457769940e+00
+   13  5.2476610279725389e+00 -2.0217249662705470e+00 -2.9021868581776433e-01
+   14 -3.1782536776436952e+00  6.9912063047816420e-01 -5.2298939707220180e+00
+   15  5.1522494027486154e-02  5.5229847790669204e+00  1.1243205183142551e+00
+   16  4.7485119758688008e+01 -4.0801416705855239e+01 -9.5835977743002033e+01
+   17 -4.3156226701582234e+01  3.5026671569042200e+01  1.0362037405198822e+02
+   18 -2.8012973552465575e-01  4.4055401288274672e+00 -7.2872695683329436e+00
+   19  2.4157003450197561e+00 -4.9848024029387494e-01  5.6276528831835133e+00
+   20 -2.8096326399244522e+00 -3.8549902379653362e+00  3.5986613451324025e+00
+   21 -1.1657122861906318e+01 -1.0584977359194866e+01  3.5967701923811155e+01
+   22 -1.9631679798958608e+01 -5.8903274066726246e+00 -2.7738959603696525e+01
+   23  3.0820800484847599e+01  1.6933493022289102e+01 -7.6539257504549800e+00
+   24  9.5662786353806979e+00 -3.4566215520575597e+01  2.0565436064892801e+01
+   25 -3.0571269131120637e+01  2.3365486848985686e+00 -2.5139474053763223e+01
+   26  2.0369323073869168e+01  3.1959183261836142e+01  3.8804210831701780e+00
+   27  6.2843919087371987e+00 -3.5026306923410530e+01  1.2415954478371203e+01
+   28 -2.9249610449368891e+01  1.0572621478768298e+01 -1.8990193349027770e+01
+   29  2.3410886016031238e+01  2.4458626624555396e+01  6.5365125135026672e+00
+...

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

@@ -0,0 +1,104 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 08:49:21 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/long/cs
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  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: born/coul/long/cs 8.0
+pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
+  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
+  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
+  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
+  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
+  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
+  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
+  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
+  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
+  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
+  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
+  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
+  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
+  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
+  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
+  592.979935420722 \n"
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 225.01325774996
+init_coul: 225.8219568135
+init_stress: ! |2-
+   4.6612532882394908e+02  4.5192052917396808e+02  7.9054319074939190e+02 -1.0129681492289940e+02  3.7655430569637737e+01  1.0478181489333996e+02
+init_forces: ! |2
+    1 -4.2744153188017648e+00  6.5642051070677638e+01  8.4068014756240260e+01
+    2  4.0209526531269645e+01  3.0391857354445044e+01 -4.8931506554487427e+01
+    3 -3.3540726632338320e+01 -9.0449991544925822e+01 -3.5301559135950264e+01
+    4 -5.4885787408098068e+00  1.4626413927392341e+00 -4.0890600610125682e+00
+    5 -2.2350695966401424e+00 -2.1239951778027737e+00  7.8825540186853154e+00
+    6 -1.3482330207865732e+02  1.4551263298471855e+02  1.3402990489578767e+02
+    7  3.2821849979891766e+00 -4.2934248423484533e+01 -2.4388195758491983e+02
+    8  7.8570413503775143e+00 -8.2133369078742398e+00  6.5769496000904411e+01
+    9  1.9839978057810491e+01  1.3822692554818181e+01  8.2044394226875383e+01
+   10  9.3004047979616047e+01 -1.1568985531607184e+02 -3.3734439871611798e+01
+   11 -2.4562222512540060e+00 -2.9027345404432436e+00 -6.9791136138665326e+00
+   12  1.4141625724043811e+01  5.2480396303432322e+00 -3.4118158253139437e+00
+   13  5.5944699278534591e+00 -2.2564552022446098e+00 -2.8118792059651726e-01
+   14 -3.3931141755344263e+00  8.3034702596014509e-01 -6.1327533932015559e+00
+   15  2.1513296036434645e-01  5.7084757006500695e+00  1.0852106975097289e+00
+   16  7.5247046243848146e+01 -5.8376865988123932e+01 -1.7489363906279294e+02
+   17 -7.2022976611103033e+01  5.4112672869477464e+01  1.8109983931571733e+02
+   18  3.5544746754291545e-01  4.7678958829916631e+00 -7.8535240508460191e+00
+   19  1.9896173789519522e+00 -7.2222581268550656e-01  5.5228276908304466e+00
+   20 -2.9131690254207827e+00 -3.9874571032635773e+00  4.1258289046695102e+00
+   21 -1.6536116750764815e+01 -1.7262823401446724e+01  5.2560386566105045e+01
+   22 -2.7766846901367295e+01 -7.7369168761756697e+00 -4.0489984380339102e+01
+   23  4.3884341189773366e+01  2.5418131724326450e+01 -1.1563361971716731e+01
+   24  9.7879299356896023e+00 -4.7514662747761378e+01  2.6203574081609510e+01
+   25 -3.8118679084288594e+01  3.6915851014275303e+00 -3.1203295256578755e+01
+   26  2.7765730082012016e+01  4.3564038523771224e+01  4.3785206667293091e+00
+   27  9.7332883747350500e+00 -5.1358738729048369e+01  1.9618779775225427e+01
+   28 -4.2804254672220495e+01  1.6023915870224371e+01 -2.8346201341747282e+01
+   29  3.3466063637323181e+01  3.5333330084781451e+01  8.7040684280919933e+00
+run_vdwl: 158.335895231339
+run_coul: 227.519590946073
+run_stress: ! |2-
+   3.6506607872257132e+02  3.5585430695764273e+02  5.1680852475657628e+02 -9.2985872714206963e+01  3.2903372377353364e+01  7.6473485678822016e+01
+run_forces: ! |2
+    1  3.4740152238342286e+00  5.4427032771462358e+01  5.7644050607261228e+01
+    2  2.4668393756802750e+01  1.7380371975594773e+01 -3.0485718210267223e+01
+    3 -3.0671694157343136e+01 -6.2331978911443215e+01 -2.4103728734957379e+01
+    4 -5.2737305972572290e+00  1.5284954213200210e+00 -3.9921019590551707e+00
+    5 -2.0255506489873780e+00 -1.7100711516331435e+00  7.2330108890907381e+00
+    6 -9.7881004390331213e+01  9.9614229340002908e+01  5.2490655374387138e+01
+    7  4.2990300026077959e+00 -2.6421621698995040e+01 -1.3451140443000605e+02
+    8  4.2808105473872988e+00 -1.4375943632156429e+00  5.7456661936974498e+01
+    9  1.3778431584771887e+01  6.0184702204278206e+00  5.3704103191084705e+01
+   10  6.9397552877966916e+01 -8.8421946235350703e+01 -2.9728905734571811e+01
+   11 -2.6530109984444792e+00 -2.6254014415901397e+00 -6.9016419112800671e+00
+   12  1.3488998124085498e+01  5.3096602787229177e+00 -3.9761002122411222e+00
+   13  5.2476613430945909e+00 -2.0217257375416988e+00 -2.9021832816849991e-01
+   14 -3.1782535244317880e+00  6.9912015288061879e-01 -5.2298944524058166e+00
+   15  5.1523123182285455e-02  5.5229850372892155e+00  1.1243208455267113e+00
+   16  4.7485119907805533e+01 -4.0801416340568281e+01 -9.5835978447194648e+01
+   17 -4.3156228306657582e+01  3.5026675166134119e+01  1.0362037180251906e+02
+   18 -2.8012897800988362e-01  4.4055353783012867e+00 -7.2872468427566126e+00
+   19  2.4156889918730302e+00 -4.9848725828795004e-01  5.6276381133609652e+00
+   20 -2.8096216871892175e+00 -3.8549785221452875e+00  3.5986530414095288e+00
+   21 -1.1657126871430725e+01 -1.0584981033486608e+01  3.5967715673523500e+01
+   22 -1.9631684014878374e+01 -5.8903283927395194e+00 -2.7738969060187113e+01
+   23  3.0820808736751285e+01  1.6933497811435625e+01 -7.6539300667680816e+00
+   24  9.5662821314537769e+00 -3.4566227662991835e+01  2.0565442898031403e+01
+   25 -3.0571276607412333e+01  2.3365514090736861e+00 -2.5139480816317924e+01
+   26  2.0369327324561425e+01  3.1959192933600814e+01  3.8804210385862645e+00
+   27  6.2843935073457615e+00 -3.5026320345857478e+01  1.2415958757322723e+01
+   28 -2.9249617779142788e+01  1.0572626231160866e+01 -1.8990198625607217e+01
+   29  2.3410891377992012e+01  2.4458634968439497e+01  6.5365136627063301e+00
+...

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

@@ -0,0 +1,104 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 08:17:29 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/msm
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify table 0
+  kspace_style msm 1.0e-4
+  kspace_modify compute no
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for USER-OMP with msm
+input_file: in.fourmol
+pair_style: born/coul/msm 12.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 225.009623463391
+init_coul: 114.131380823567
+init_stress: ! |2-
+   4.6462918813446385e+02  4.4899642853749270e+02  7.8631555812755107e+02 -1.0022375678502866e+02  3.8087783960336296e+01  1.0611933533009946e+02
+init_forces: ! |2
+    1 -4.6723261224668660e+00  6.5701645962102603e+01  8.4412589327695187e+01
+    2  4.0395442422812486e+01  3.0141607924568596e+01 -4.9169071035813957e+01
+    3 -3.3567064784907856e+01 -9.0458717556272944e+01 -3.5275914745939566e+01
+    4 -5.3726052314941528e+00  1.4856907007116891e+00 -4.1900444408514659e+00
+    5 -2.1184692270616057e+00 -2.0517294329937981e+00  7.8248404545307251e+00
+    6 -1.3434686887227471e+02  1.4589993143586958e+02  1.3317608911480906e+02
+    7  2.9902207817226154e+00 -4.3285726954722698e+01 -2.4334239817321239e+02
+    8  7.6989933369348558e+00 -8.7777446495507263e+00  6.6292540139546105e+01
+    9  2.0040115867204552e+01  1.4119828793975080e+01  8.2000389230951342e+01
+   10  9.2973009747760003e+01 -1.1559552055771047e+02 -3.3780566435417931e+01
+   11 -2.5148533173464114e+00 -2.7774621859037905e+00 -7.0583062947297206e+00
+   12  1.4462787741182396e+01  4.8670746269266143e+00 -3.2507550523105726e+00
+   13  5.4977481909545070e+00 -2.1597762048992268e+00 -2.9867089215469472e-01
+   14 -3.5242869843273863e+00  9.5162834714696631e-01 -6.1560476392546875e+00
+   15  1.1914633616965276e-01  5.7895660512190057e+00  1.0301278141889270e+00
+   16  7.5124810371904985e+01 -5.8101592336106691e+01 -1.7456046391106855e+02
+   17 -7.2053759563535166e+01  5.3840306817213474e+01  1.8041339619504487e+02
+   18  7.8956558407798627e-01  6.1014275840242931e+00 -8.9970202163964288e+00
+   19  1.8456876917207437e+00 -1.3991078906125181e+00  6.2358620148659005e+00
+   20 -3.1293946770382166e+00 -4.5663074955207463e+00  4.7514600744934903e+00
+   21 -1.6406749515304256e+01 -1.6501420409899136e+01  5.1644386660251392e+01
+   22 -2.7850617363250315e+01 -7.9941476236414841e+00 -3.9964370968810492e+01
+   23  4.3750260684569071e+01  2.5045875846617850e+01 -1.1097655938205337e+01
+   24  9.6389348571380502e+00 -4.5960755334976632e+01  2.5705344553332495e+01
+   25 -3.7946729268568383e+01  3.0655306989902984e+00 -3.0929646313763389e+01
+   26  2.7688882325387258e+01  4.2709307251291918e+01  4.5814320636962496e+00
+   27  9.2127777588853803e+00 -4.9743145817451357e+01  1.8793705897680244e+01
+   28 -4.2446746701351501e+01  1.5146990306640154e+01 -2.7893182357714910e+01
+   29  3.3722087930502333e+01  3.4506742102964189e+01  9.1019508745580708e+00
+run_vdwl: 158.517821228768
+run_coul: 115.962240913696
+run_stress: ! |2-
+   3.6387648397931588e+02  3.5301003752982047e+02  5.1307556406547917e+02 -9.1562321417279833e+01  3.3594654109187168e+01  7.7956883465375853e+01
+run_forces: ! |2
+    1  3.1145970722922813e+00  5.4525990307381853e+01  5.7918976793358901e+01
+    2  2.4809254082586381e+01  1.7077500801694065e+01 -3.0676642389207348e+01
+    3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01
+    4 -5.1593256652650918e+00  1.5471587511193317e+00 -4.1007486840186926e+00
+    5 -1.9072339462680974e+00 -1.6445169266698272e+00  7.1844780492534994e+00
+    6 -9.7227061060233538e+01  9.9934898952367107e+01  5.1846594365018234e+01
+    7  3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02
+    8  3.9254286479685390e+00 -1.8806812769936683e+00  5.7983856261910056e+01
+    9  1.4010216424977763e+01  6.2974294391086145e+00  5.3689010717585475e+01
+   10  6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01
+   11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00
+   12  1.3808226882219833e+01  4.9563009446178379e+00 -3.8000668589540143e+00
+   13  5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01
+   14 -3.3113070014742112e+00  8.1572283230231080e-01 -5.2530150667850624e+00
+   15 -4.2234869535507903e-02  5.5876265612171423e+00  1.0603082430152573e+00
+   16  4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01
+   17 -4.3240644435896243e+01  3.4796459526178062e+01  1.0306838335312038e+02
+   18  1.7035976233006297e-01  5.8315308908160244e+00 -8.3008273079895538e+00
+   19  2.2737281999154466e+00 -1.2136493217418693e+00  6.2706215245225865e+00
+   20 -3.0498375670139026e+00 -4.4804073660705370e+00  4.1711099502749791e+00
+   21 -1.1564346721782504e+01 -9.8933258271453663e+00  3.5174887378978461e+01
+   22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01
+   23  3.0799852418096041e+01  1.6634666356950142e+01 -7.2149017818155388e+00
+   24  9.3653371836176404e+00 -3.3214622489949974e+01  2.0067072450130503e+01
+   25 -3.0504095515309999e+01  1.7046500588910687e+00 -2.4914216393450818e+01
+   26  2.0444518202980291e+01  3.1326578284999453e+01  4.1342439375362732e+00
+   27  5.8450920562190083e+00 -3.3514776371852228e+01  1.1710721520060646e+01
+   28 -2.9102697260303724e+01  9.7310403863154153e+00 -1.8687137784921696e+01
+   29  2.3804456361282547e+01  2.3682385338973308e+01  6.9672949377977824e+00
+...

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

@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 16:19:43 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair born/coul/wolf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: born/coul/wolf 0.25 8.0
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+extract: ! ""
+natoms: 29
+init_vdwl: 225.01325775005
+init_coul: -115.714526063965
+init_stress: ! |2-
+   4.6548476353031594e+02  4.5051121181207009e+02  7.8830780607527208e+02 -1.0070292272125866e+02  3.7932502866866926e+01  1.0553864562325973e+02
+init_forces: ! |2
+    1 -4.4641074718374725e+00  6.5654664922425383e+01  8.4289201975265982e+01
+    2  4.0311842353028624e+01  3.0257535401299727e+01 -4.9096930370239420e+01
+    3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
+    4 -5.4326075691646443e+00  1.4750070332641836e+00 -4.1453377417337585e+00
+    5 -2.1840552105120996e+00 -2.0820945236498694e+00  7.8504362907775436e+00
+    6 -1.3458475468447566e+02  1.4573608496561206e+02  1.3350063946264041e+02
+    7  3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
+    8  7.7977506904524718e+00 -8.5382231680036949e+00  6.6109004772120187e+01
+    9  1.9941491302607346e+01  1.3989277582182677e+01  8.2015176223230995e+01
+   10  9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
+   11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00
+   12  1.4309767269332688e+01  5.0245809380075492e+00 -3.2735260664726571e+00
+   13  5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01
+   14 -3.4645291929560260e+00  9.0208906948568501e-01 -6.1598725549849505e+00
+   15  1.6497973196839799e-01  5.7610138437210665e+00  1.0388423002469944e+00
+   16  7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02
+   17 -7.2047911016472383e+01  5.3986247830551854e+01  1.8071845329505268e+02
+   18  5.4865434693948656e-01  5.4795093909080039e+00 -8.4742180617754261e+00
+   19  1.9220633751034335e+00 -1.0885665726844067e+00  5.9236082764536597e+00
+   20 -2.9954564482234232e+00 -4.2803216032204512e+00  4.4747365104553065e+00
+   21 -1.6525887219216504e+01 -1.6791180321860907e+01  5.2088959037553671e+01
+   22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+01
+   23  4.3840858038837148e+01  2.5199748035048131e+01 -1.1304867969464670e+01
+   24  9.7024935924746885e+00 -4.6652912712429405e+01  2.5828050400755362e+01
+   25 -3.8034229076586527e+01  3.3184478584168597e+00 -3.1022383460045873e+01
+   26  2.7759257897664831e+01  4.3090577628646948e+01  4.5508599095678690e+00
+   27  9.4540809516248174e+00 -5.0442863407123866e+01  1.9202978230103987e+01
+   28 -4.2634181882990461e+01  1.5556514661238062e+01 -2.8124333709589376e+01
+   29  3.3595845049033741e+01  3.4856379135410300e+01  8.9087361003241199e+00
+run_vdwl: 158.434782247931
+run_coul: -113.929272955805
+run_stress: ! |2-
+   3.6457599858106312e+02  3.5447775569312563e+02  5.1484466370894995e+02 -9.2184537777848604e+01  3.3327026119666925e+01  7.7318576297238266e+01
+run_forces: ! |2
+    1  3.3128565928816602e+00  5.4462232338907683e+01  5.7819825620081396e+01
+    2  2.4741711089801687e+01  1.7215897652018725e+01 -3.0619730806082039e+01
+    3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
+    4 -5.2186950995461059e+00  1.5388493910159626e+00 -4.0518642704153480e+00
+    5 -1.9740472219907386e+00 -1.6710869413430216e+00  7.2060846542775741e+00
+    6 -9.7531884089785308e+01  9.9793556580413565e+01  5.2098481038771922e+01
+    7  4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02
+    8  4.0961464557336074e+00 -1.6859216412227553e+00  5.7786048678057305e+01
+    9  1.3898962563226151e+01  6.1784815300352349e+00  5.3698406201380600e+01
+   10  6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01
+   11 -2.6886774410154004e+00 -2.5516346181388627e+00 -6.9603326359120139e+00
+   12  1.3657116374147842e+01  5.0998174536259020e+00 -3.8311422196898794e+00
+   13  5.2106464538019859e+00 -1.9694276886777924e+00 -3.1806000271177137e-01
+   14 -3.2502839177058052e+00  7.6870953022794208e-01 -5.2552653229769231e+00
+   15  2.5381417765427787e-03  5.5670489097503548e+00  1.0731442832077978e+00
+   16  4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01
+   17 -4.3207417432057618e+01  3.4918390165235508e+01  1.0330298136883876e+02
+   18 -7.8633626956627622e-02  5.1621863754062316e+00 -7.8408453675787255e+00
+   19  2.3491071350704971e+00 -8.8427683425378700e-01  5.9940920406682503e+00
+   20 -2.9045058075719230e+00 -4.1696098186895822e+00  3.9210010976007812e+00
+   21 -1.1670443819074549e+01 -1.0138720509131064e+01  3.5558210752504799e+01
+   22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01
+   23  3.0835222734122745e+01  1.6748088264051574e+01 -7.4052523774694468e+00
+   24  9.4619363908432472e+00 -3.3810430721396251e+01  2.0200434023345355e+01
+   25 -3.0551295230862216e+01  1.9603242823861455e+00 -2.4994048576690645e+01
+   26  2.0444751175621047e+01  3.1599870621201791e+01  4.0782746097595632e+00
+   27  6.0377133407499528e+00 -3.4167133913114654e+01  1.2057831650379898e+01
+   28 -2.9188933983003132e+01  1.0118794842901602e+01 -1.8843451954617603e+01
+   29  2.3619323491389729e+01  2.4015398350159284e+01  6.7599228374505591e+00
+...

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

@@ -6,8 +6,7 @@ prerequisites: ! |
   atom full
   pair buck
 pre_commands: ! ""
-post_commands: ! |
+post_commands: ! ""
-  pair_modify mix arithmetic
 input_file: in.fourmol
 pair_style: buck 8.0
 pair_coeff: ! |

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

@@ -0,0 +1,98 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 08:31:23 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair buck/coul/cut
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: buck/coul/cut 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.749538808172
+init_coul: -127.494586297384
+init_stress: ! |2-
+   2.5863608558254202e+02  2.4421107389249406e+02  4.0362378648954996e+02 -5.5156272856721458e+01  2.2411618642204040e+01  4.9674518003116084e+01
+init_forces: ! |2
+    1 -1.9215977039269518e+00  3.8327698006784210e+01  4.9178647900962069e+01
+    2  2.3937160866267181e+01  1.7263843971514429e+01 -2.9685232853760215e+01
+    3 -1.9538693288616706e+01 -5.0841729209436153e+01 -2.0136673637909158e+01
+    4 -4.1575236677226561e+00  1.1168092690685802e+00 -3.3059034128103928e+00
+    5 -1.7255024061427953e+00 -1.5152015129534349e+00  5.9998586059703740e+00
+    6 -6.9107156263963546e+01  7.3304363044491950e+01  6.3097434754883871e+01
+    7 -2.2064334536417901e-01 -2.0706085338768261e+01 -1.2599204546663641e+02
+    8  1.0597659596108002e+00 -2.2237214343256948e+00  3.7483135512349278e+01
+    9  1.2213188952062762e+01  5.5275926702617060e+00  4.7632535366850099e+01
+   10  4.8190006781180045e+01 -6.2437955326586511e+01 -1.8122589406926082e+01
+   11 -2.1741421418262483e+00 -1.8901993545135005e+00 -5.4589920250505424e+00
+   12  1.2063685859204098e+01  3.2668196360747177e+00 -2.4233659429129024e+00
+   13  4.0516864957559404e+00 -1.7710458211042985e+00 -8.9058024323245194e-02
+   14 -3.0496005256548986e+00  8.1468307315989685e-01 -4.7071607256429040e+00
+   15  1.1571474572505394e-01  4.4496397839412971e+00  6.6895241984068177e-01
+   16  3.9990724655248947e+01 -3.2660823428667968e+01 -8.7462713494491098e+01
+   17 -3.8459109600504263e+01  3.0653570832821188e+01  9.1074510421488654e+01
+   18  1.2559406726495568e+00  6.6433014290464181e+00 -9.8855474908708061e+00
+   19  1.6183936001053492e+00 -1.6593074503026537e+00  5.6556122168378300e+00
+   20 -3.4524261171510435e+00 -3.1791505616876279e+00  4.2591865207827935e+00
+   21 -8.2944920922163661e+00 -1.1258153436578551e+01  2.5928587475434199e+01
+   22 -1.6058227127523779e+01 -3.1828645835044944e+00 -2.0801744019498948e+01
+   23  2.3846966868387621e+01  1.3187249744963264e+01 -4.5990739323905521e+00
+   24  4.5032610539750468e+00 -2.3594551566560884e+01  1.6242343190136669e+01
+   25 -2.0929297827749689e+01  8.3634125272465010e-01 -1.6661113470380506e+01
+   26  1.5500659239309243e+01  2.1874998828392467e+01  1.5358237192812847e+00
+   27  3.8010449618361193e+00 -2.5225906069759308e+01  9.1910688014900863e+00
+   28 -2.2825681053936801e+01  6.6017216011110555e+00 -1.4642565228293659e+01
+   29  1.9765892450982200e+01  1.8278061950393514e+01  6.0260822255895716e+00
+run_vdwl: 121.856393385066
+run_coul: -132.208728911611
+run_stress: ! |2-
+   2.3125182102458243e+02  2.1339994512939825e+02  3.2671928824491391e+02 -5.5590836481435034e+01  2.1510391807758335e+01  4.5472434046733817e+01
+run_forces: ! |2
+    1  1.1881449892602052e+00  3.5106122776547423e+01  4.0158213733825264e+01
+    2  1.8286210753030140e+01  1.2244505151482874e+01 -2.2856770151080624e+01
+    3 -1.8984511986402570e+01 -4.2043595713968330e+01 -1.6662333552279158e+01
+    4 -3.9424600872367410e+00  1.0955028554496196e+00 -3.2183514834253617e+00
+    5 -1.6051624807395641e+00 -1.3050339704931941e+00  5.6207089737638505e+00
+    6 -5.8812419652334910e+01  6.1006132019094501e+01  4.0337748094949021e+01
+    7  6.9299847832349259e-01 -1.6743893619428093e+01 -9.4686810382320601e+01
+    8 -2.1649048101506507e-01  5.3397423481739215e-01  3.6104142207143440e+01
+    9  1.0319255366929131e+01  2.4885919412387101e+00  3.8244903850529852e+01
+   10  4.2001448354405532e+01 -5.5214819512158982e+01 -1.7594446275643907e+01
+   11 -2.1882879636010388e+00 -1.5910385954413280e+00 -5.1342698509067706e+00
+   12  1.1700702478279300e+01  3.2384810392846015e+00 -2.8336017206317168e+00
+   13  3.8378471898524991e+00 -1.6168285269932376e+00 -9.7036856366087665e-02
+   14 -2.9003248321168602e+00  7.1772985275257628e-01 -4.1080900073982880e+00
+   15  5.0986111577585175e-03  4.3376468890691573e+00  7.0133665401351142e-01
+   16  3.2555738069691309e+01 -2.8292980330312258e+01 -6.6469220705154200e+01
+   17 -3.0837699761406267e+01  2.6099558232150681e+01  7.0370832566711698e+01
+   18  7.1641063383744930e-01  6.3080560590285568e+00 -9.2994236124820144e+00
+   19  2.0358803834906478e+00 -1.4124766011339269e+00  5.7276692683591479e+00
+   20 -3.3886536051008265e+00 -3.0917531062901746e+00  3.7001261648209476e+00
+   21 -7.1585971086166760e+00 -9.3916902644191929e+00  2.1548450946267980e+01
+   22 -1.3981734139850046e+01 -2.6871092686313132e+00 -1.7368834085034397e+01
+   23  2.0607997725263967e+01  1.0837995076119388e+01 -3.6163728877215422e+00
+   24  5.1237915797245899e+00 -2.1238476890527103e+01  1.5583764424677460e+01
+   25 -2.0194569425183815e+01  4.9546340276310419e-01 -1.6167812445696601e+01
+   26  1.4111221903086335e+01  1.9872766797363060e+01  1.6620168869180629e+00
+   27  3.3782946851552094e+00 -2.0843578612239945e+01  7.2913155553433198e+00
+   28 -1.9227004697378661e+01  5.8450195379361123e+00 -1.2470074811516804e+01
+   29  1.6876875019495472e+01  1.5245729146939324e+01  5.5322195003345218e+00
+...

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

@@ -0,0 +1,103 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 08:33:03 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair buck/coul/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  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: buck/coul/long 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.749538808172
+init_coul: 225.821815126925
+init_stress: ! |2-
+   2.6268452425769624e+02  2.4453034296967044e+02  4.2238505666906292e+02 -4.9838202342760439e+01  2.3794887708191297e+01  5.6299161015968700e+01
+init_forces: ! |2
+    1 -1.4474037223079452e+00  3.7999183865453027e+01  4.9063402692498379e+01
+    2  2.3385018179518472e+01  1.6548231914415034e+01 -2.9130921709597132e+01
+    3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370622e+01
+    4 -4.2902698449218182e+00  1.1246083725774108e+00 -3.2386594179892856e+00
+    5 -1.8673395690321795e+00 -1.5566621157655756e+00  6.0081947200605752e+00
+    6 -6.9623879032280797e+01  7.3169301174687973e+01  6.3504461792907826e+01
+    7  2.4976052383703592e-02 -2.0564774352429865e+01 -1.2606741654717769e+02
+    8  1.1999204132552697e+00 -1.8702541375667618e+00  3.7422573588357821e+01
+    9  1.2011007394777419e+01  5.3887621673616595e+00  4.7397746849038590e+01
+   10  4.8240765271078935e+01 -6.2509801734119279e+01 -1.8154762092646049e+01
+   11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465956e+00
+   12  1.1614107033774024e+01  3.5496527510716396e+00 -2.2649460905190848e+00
+   13  4.3603055296190742e+00 -1.7673745770018572e+00 -2.5815702008392233e-01
+   14 -2.8755551194747806e+00  7.2403090110386059e-01 -4.7878686167359605e+00
+   15  2.4918583415812323e-01  4.4128459374226523e+00  6.2377876373979291e-01
+   16  4.0306843599015671e+01 -3.2805117791041909e+01 -8.8341496083770977e+01
+   17 -3.8536199265195116e+01  3.0773683317223291e+01  9.2201615614046020e+01
+   18  3.5425773688078988e-01  4.7680468970639582e+00 -7.8548098344622934e+00
+   19  1.9901672339942540e+00 -7.2127458892809015e-01  5.5218640044973126e+00
+   20 -2.9133512950138183e+00 -3.9874404871658258e+00  4.1253618631279894e+00
+   21 -8.8844116266297668e+00 -8.3728466486540007e+00  2.7527584224905240e+01
+   22 -1.5742524376274758e+01 -4.8230856186441251e+00 -2.1626092613857772e+01
+   23  2.4211616028772323e+01  1.3610517090014445e+01 -5.3978666004875357e+00
+   24  5.3555806194711391e+00 -2.4300719514690595e+01  1.3582566605825983e+01
+   25 -2.1457590669049726e+01  1.0103860336556316e+00 -1.7195992447430289e+01
+   26  1.5538192651088655e+01  2.3034564973883331e+01  2.9963400042574082e+00
+   27  4.6275296350353301e+00 -2.6304782126946165e+01  9.9375753439373486e+00
+   28 -2.3342785641579749e+01  7.6604241443883918e+00 -1.5178331872815008e+01
+   29  1.9107819420519249e+01  1.8640384533413339e+01  5.2191851174899595e+00
+run_vdwl: 121.726025515065
+run_coul: 226.519738503438
+run_stress: ! |2-
+   2.3590204527232930e+02  2.1786393126646044e+02  3.4555759318888516e+02 -4.8490269243807084e+01  2.2044769313031058e+01  5.0730483761672595e+01
+run_forces: ! |2
+    1  1.5698395725255632e+00  3.4705556898309830e+01  4.0148491866687017e+01
+    2  1.8094875652358763e+01  1.2213630078485197e+01 -2.2605062548525957e+01
+    3 -1.8970349974421204e+01 -4.2047722899416314e+01 -1.6680481083122142e+01
+    4 -4.0730430309457528e+00  1.1077146510796576e+00 -3.1425822003985977e+00
+    5 -1.7469087373654009e+00 -1.3413009601224979e+00  5.6286880883787322e+00
+    6 -5.9373579553237860e+01  6.0904871315190007e+01  4.0745560815144948e+01
+    7  9.5244057493357503e-01 -1.6629783568045990e+01 -9.4751671277804491e+01
+    8 -5.2492178373685479e-02  8.2699339057486621e-01  3.5936464226984832e+01
+    9  1.0123263972386875e+01  2.3916817645843187e+00  3.8071793104925966e+01
+   10  4.2031045095599453e+01 -5.5269901976988372e+01 -1.7617529134712779e+01
+   11 -2.0952561898940187e+00 -1.6935815390946372e+00 -5.1512427397552836e+00
+   12  1.1255682986610847e+01  3.5014143175130537e+00 -2.7019794585819308e+00
+   13  4.1367916699665335e+00 -1.6074665893708489e+00 -2.5938631878569418e-01
+   14 -2.7211635378819987e+00  6.2995917240926558e-01 -4.1812665894137560e+00
+   15  1.3850219876212774e-01  4.3143675373140447e+00  6.6656278185689377e-01
+   16  3.2834764837529342e+01 -2.8386832139907479e+01 -6.7144586519238246e+01
+   17 -3.0854759910701400e+01  2.6148951816432504e+01  7.1307049881498244e+01
+   18 -2.1756807799842454e-01  4.3443600520466976e+00 -7.4141279833337226e+00
+   19  2.4152971434356765e+00 -4.3993293029158609e-01  5.6618008951619228e+00
+   20 -2.8256323844508793e+00 -3.8503505970848262e+00  3.6226831451184687e+00
+   21 -7.7979007642415388e+00 -6.3680923555356408e+00  2.2973695774273427e+01
+   22 -1.3550747679201207e+01 -4.3873029016943512e+00 -1.8044475303852892e+01
+   23  2.0908983051842561e+01  1.1185886498098533e+01 -4.3920068262594638e+00
+   24  6.0257564312999392e+00 -2.1770275627355794e+01  1.2877121314067731e+01
+   25 -2.0654126913428446e+01  6.5561692975690544e-01 -1.6655661388994947e+01
+   26  1.4031287466748058e+01  2.0860799256575362e+01  3.1333900079652808e+00
+   27  4.0575741331511228e+00 -2.1951936355694336e+01  7.9047074667543615e+00
+   28 -1.9856066053289215e+01  6.2812958827502214e+00 -1.2673997852836846e+01
+   29  1.6213490198280610e+01  1.5671380879482207e+01  4.7380478567989384e+00
+...

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

@@ -0,0 +1,104 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 08:36:45 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair buck/coul/msm
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style msm 1.0e-4
+  kspace_modify compute no
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for USER-OMP with msm
+input_file: in.fourmol
+pair_style: buck/coul/msm 8.0
+pair_coeff: ! |
+  1 1 170339.505032359 0.166879344173798 13.642356513989
+  1 2 85988.1490021027 0.116722557424471 0.80085535265993
+  1 3 169866.420176425 0.190286500706475 29.9623467274028
+  1 4 147160.913151695 0.186942613268455 23.3320434749744
+  1 5 147160.913151695 0.186942613268455 23.3320434749744
+  2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
+  2 3 85535.686235147 0.140128612516736 2.39406114840173
+  2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
+  2 5 74124.142292174 0.136784828511181 1.79395952625758
+  3 3 169504.649065961 0.213692863412526 60.0617510100503
+  3 4 146835.114678908 0.210349185259049 47.3225728524629
+  3 5 146835.114678908 0.210349185259049 47.3225728524629
+  4 4 127198.698386798 0.207005479340455 37.2289658745028
+  4 5 127198.698386798 0.207005479340455 37.2289658745028
+  5 5 127198.698386798 0.207005479340455 37.2289658745028
+extract: ! ""
+natoms: 29
+init_vdwl: 143.749538808172
+init_coul: 226.465163473713
+init_stress: ! |2-
+   2.6217223817480522e+02  2.4398322761761119e+02  4.2145301245028469e+02 -4.9520774663735487e+01  2.4077558427717523e+01  5.6176686601157868e+01
+init_forces: ! |2
+    1 -1.3612342552978220e+00  3.7909060286159267e+01  4.9085082764621667e+01
+    2  2.3384237617804189e+01  1.6578021556655582e+01 -2.9200205053508675e+01
+    3 -1.9508282117948774e+01 -5.0839662734296446e+01 -2.0148561655103677e+01
+    4 -4.2930801564872265e+00  1.1255473254979382e+00 -3.2382742736470407e+00
+    5 -1.8877720380059577e+00 -1.5461570903475677e+00  6.0118689548541830e+00
+    6 -6.9589084749026085e+01  7.3118756927051336e+01  6.3231771334210471e+01
+    7 -4.3724871335865292e-02 -2.0532324533041741e+01 -1.2592639037046813e+02
+    8  1.2648881771246683e+00 -1.8786992646127081e+00  3.7593093258171066e+01
+    9  1.2005271628774135e+01  5.3525296254412540e+00  4.7408988016202606e+01
+   10  4.8222747575363414e+01 -6.2496088450414845e+01 -1.8169669037695034e+01
+   11 -2.1105378066035065e+00 -1.9658359658074545e+00 -5.5150469163105340e+00
+   12  1.1661458001278147e+01  3.4698278379554428e+00 -2.1478928080178994e+00
+   13  4.3695170389235267e+00 -1.7548352635670732e+00 -2.8776610558846555e-01
+   14 -2.9000866600077493e+00  7.5292541582614581e-01 -4.8122502463774639e+00
+   15  2.3866544210097013e-01  4.4342895397381499e+00  5.7974073697843775e-01
+   16  4.0260804920218717e+01 -3.2786734505684542e+01 -8.8162851681529972e+01
+   17 -3.8501159131475156e+01  3.0778512895587767e+01  9.1944594492016193e+01
+   18  3.0801880440615237e-01  4.9132078056488648e+00 -8.1683038515224116e+00
+   19  2.0372330247567172e+00 -7.8344722174261450e-01  5.7300336837057255e+00
+   20 -2.9205040066053636e+00 -4.0408507047551110e+00  4.2766322240054420e+00
+   21 -8.8758130576947298e+00 -8.1407343529264882e+00  2.7233741565175436e+01
+   22 -1.5713544083150392e+01 -4.9120837817353022e+00 -2.1424487689922053e+01
+   23  2.4121976082940886e+01  1.3519097827294384e+01 -5.2358829438607426e+00
+   24  5.3286664511158159e+00 -2.4073959159127980e+01  1.3330235366046221e+01
+   25 -2.1443057901243794e+01  9.2275387140334386e-01 -1.7061835525979092e+01
+   26  1.5531992012034367e+01  2.2886553694303810e+01  3.0943152624172980e+00
+   27  4.5726620680707963e+00 -2.6041323711122949e+01  9.8983244066517280e+00
+   28 -2.3279647768186493e+01  7.5396562185096743e+00 -1.5121646456861377e+01
+   29  1.9119389758156409e+01  1.8491995912109910e+01  5.2026425513360959e+00
+run_vdwl: 121.764878699463
+run_coul: 227.174468571459
+run_stress: ! |2-
+   2.3542362350854432e+02  2.1732857470978792e+02  3.4472872871544200e+02 -4.8097476436750938e+01  2.2369545314645602e+01  5.0594671233200948e+01
+run_forces: ! |2
+    1  1.6703129529188125e+00  3.4615582607988060e+01  4.0156155487042973e+01
+    2  1.8087345537075151e+01  1.2247204990680453e+01 -2.2665758471508582e+01
+    3 -1.8969092698810176e+01 -4.2052594493213547e+01 -1.6679347422023483e+01
+    4 -4.0762667520270668e+00  1.1088205577625916e+00 -3.1416367224964117e+00
+    5 -1.7678353724119078e+00 -1.3301897054473499e+00  5.6330370956881159e+00
+    6 -5.9319268507752213e+01  6.0841537480092008e+01  4.0526115553361379e+01
+    7  8.8197849278017915e-01 -1.6601884583255984e+01 -9.4662430990127262e+01
+    8 -9.0664542798844002e-03  8.3849196112176427e-01  3.6094764212959127e+01
+    9  1.0122083928370071e+01  2.3532006764935063e+00  3.8098586062348510e+01
+   10  4.2012980601056533e+01 -5.5259625245129641e+01 -1.7635039095700673e+01
+   11 -2.1198968586681946e+00 -1.6662336986889545e+00 -5.1830106293186446e+00
+   12  1.1303967282261448e+01  3.4217489934165921e+00 -2.5868228383514604e+00
+   13  4.1464470139290048e+00 -1.5944726495865951e+00 -2.8930972653980136e-01
+   14 -2.7453263746156091e+00  6.5881424768576058e-01 -4.2024319297101744e+00
+   15  1.2798850726417882e-01  4.3346698713149454e+00  6.2227752479031195e-01
+   16  3.2800909379922267e+01 -2.8372092411729398e+01 -6.7005163968173846e+01
+   17 -3.0833546436884490e+01  2.6162284883577250e+01  7.1085692250425879e+01
+   18 -2.6243189073280659e-01  4.4893832376191423e+00 -7.7149617889642652e+00
+   19  2.4655330016857104e+00 -4.9990485216883768e-01  5.8662127723815907e+00
+   20 -2.8386657032986222e+00 -3.9057484936458429e+00  3.7658352426302830e+00
+   21 -7.8025665187305808e+00 -6.1434141193403526e+00  2.2713506699381345e+01
+   22 -1.3535975224784096e+01 -4.4827843399063267e+00 -1.7867515969273331e+01
+   23  2.0843097978764426e+01  1.1110852346733548e+01 -4.2354694728748186e+00
+   24  6.0068797217371701e+00 -2.1571306718840283e+01  1.2644273378870498e+01
+   25 -2.0661723875999876e+01  5.7300982588680638e-01 -1.6538850991387701e+01
+   26  1.4038902406895604e+01  2.0734396551962067e+01  3.2302015846198913e+00
+   27  4.0044507075362379e+00 -2.1705500021459482e+01  7.8803384605089679e+00
+   28 -1.9812970429932285e+01  6.1603163670174572e+00 -1.2629825517655037e+01
+   29  1.6241755586731013e+01  1.5535436733060664e+01  4.7205792090965915e+00
+...

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

@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 20:26:38 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair gauss
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix geometric
+input_file: in.fourmol
+pair_style: gauss 8.0
+pair_coeff: ! |
+  1 1 0.02  0.176
+  2 2 0.005 1.1
+  2 4 0.005 4.4
+  3 3 0.02  0.107421875
+  4 4 0.015 0.114464099895942
+  5 5 0.015 0.114464099895942
+extract: ! |
+  a 2
+natoms: 29
+init_vdwl: -0.386420923215596
+init_coul: 0
+init_stress: ! |-
+  -2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01  6.1866130132872003e-02  6.6571531323592207e-03  2.4462489698253043e-02
+init_forces: ! |2
+    1  6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02
+    2 -4.2811279269361156e-03 -6.1319457093740913e-03  3.5655172207420469e-03
+    3  1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03
+    4  9.2022857012287029e-03 -9.6636513433784451e-04  5.6358203169252627e-03
+    5  4.8130601322131554e-03  3.8754733051119977e-03 -9.5295063547545852e-03
+    6  1.1694684866979214e-02 -1.1545676479204194e-04  8.9573160065516636e-03
+    7  9.2903486979032928e-03  2.0412909476071818e-03  2.0895988031881762e-02
+    8  8.2241496648224888e-03  3.2282787725485093e-03 -5.5984923599097887e-03
+    9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02
+   10 -3.3216915418810807e-03  1.5165769941583293e-02 -1.2109299141022656e-03
+   11  2.8660819158744734e-03  8.4275110632676224e-03  9.5049639732687780e-03
+   12 -2.2598101552834836e-02 -4.9601916039375389e-03  8.4003031140324341e-03
+   13 -9.4516726881566388e-03  1.4305285400726016e-03  1.5058333996407797e-03
+   14 -3.4864885985541323e-04 -1.8689531090578431e-03  1.0873765307790662e-02
+   15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03
+   16 -1.1020969725836332e-02  1.9784791088106480e-02 -1.1275809663597147e-02
+   17 -3.3419871860029715e-03  8.2289097839403427e-03 -1.8738857919511739e-02
+   18 -4.3521806872305014e-03 -7.8656826681131678e-03  6.5687503046006051e-03
+   19  9.2492265214090606e-04  7.1711662533072390e-04  5.6458533331792311e-04
+   20 -1.0085043451939246e-03 -9.3005491274762285e-04  5.0547579022850204e-05
+   21 -1.1667863590836469e-03  4.2902548011202451e-03 -2.0499762074924696e-03
+   22  3.1557118123179237e-03  9.5184863190457439e-04  3.9782856889301653e-03
+   23 -4.4281270696133268e-03 -2.5346995221498434e-03  7.5785922268409691e-04
+   24 -3.0622009464357529e-03  1.9851728054262412e-03 -6.5546361368900791e-03
+   25  3.7063223755402488e-03 -2.7523325480129519e-04  2.6231087574901247e-03
+   26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04
+   27  1.3703266730383692e-03  6.2247400367154799e-03 -2.6349027873549895e-03
+   28  4.1766990025931270e-03 -1.2043760854333907e-03  2.6647558305012602e-03
+   29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03
+run_vdwl: -0.385719521571276
+run_coul: 0
+run_stress: ! |-
+  -2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01  6.1590688961780077e-02  6.4710641726297407e-03  2.3860454991976896e-02
+run_forces: ! |2
+    1  6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02
+    2 -4.2961292258735032e-03 -6.1061479512316179e-03  3.4551164581031772e-03
+    3  1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03
+    4  9.1297675704199062e-03 -9.2076983650763843e-04  5.6840784353467486e-03
+    5  4.8219769409920893e-03  3.8775965045406420e-03 -9.4999301521243983e-03
+    6  1.1609395172886160e-02 -1.6632611491897907e-04  8.8250864738019970e-03
+    7  9.2908574507960771e-03  2.0985971946703226e-03  2.0875679703349952e-02
+    8  8.2759269711901937e-03  3.2662972774544475e-03 -5.5734651879111030e-03
+    9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02
+   10 -3.3641016068010651e-03  1.5129181364746619e-02 -1.1518357751169970e-03
+   11  2.8587329807512056e-03  8.3847827232913473e-03  9.4470919859432449e-03
+   12 -2.2597109016745633e-02 -4.9138934453695823e-03  8.5228034828072150e-03
+   13 -9.3773477120218055e-03  1.3383307270982115e-03  1.4498073944369861e-03
+   14 -3.2078148525200705e-04 -1.7694120286299623e-03  1.0809373712305968e-02
+   15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03
+   16 -1.0974266662518333e-02  1.9734995902988880e-02 -1.1223816880544343e-02
+   17 -3.3460215145044428e-03  8.1754449563126684e-03 -1.8717672604331326e-02
+   18 -4.4353904552827620e-03 -7.9518043425390473e-03  6.6190908651599786e-03
+   19  8.6941905763071418e-04  6.7650975132080727e-04  5.6027618284191876e-04
+   20 -8.7479291857212624e-04 -8.1183654654835304e-04  2.8482497810329193e-05
+   21 -1.1799787391022290e-03  4.1795656349224598e-03 -1.9487781014492240e-03
+   22  3.1900249662174147e-03  9.9110559625285627e-04  3.9154102410000361e-03
+   23 -4.4537086142730992e-03 -2.4503511342288857e-03  7.2603134815082612e-04
+   24 -3.0597697342257743e-03  1.8858645847803469e-03 -6.4766291832782374e-03
+   25  3.7186580773971665e-03 -1.6137182737049823e-04  2.6515841867995930e-03
+   26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04
+   27  1.3269926264425885e-03  6.2138292007353785e-03 -2.5379560415173348e-03
+   28  4.2062291078341146e-03 -1.1839109861043232e-03  2.6401605387391131e-03
+   29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03
+...

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

@@ -0,0 +1,99 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Thu Jul 30 11:43:01 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lennard/mdf
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: lennard/mdf 6.5 8.0
+pair_coeff: ! |
+  1 1 4768.37158203125 19.53125
+  1 2 33.0002002739906 1.148916015625
+  1 3 22973.5604278016 42.87055906125
+  1 4 16088.5533432005 33.3863396081125
+  1 5 16088.5533432005 33.3863396081125
+  2 2 0.02 0.02
+  2 3 294.233100455466 3.43064484
+  2 4 4.8828125e-06 0.0003125
+  2 5 190.825740216415 2.57106933958137
+  3 3 92233.7203685478 85.89934592
+  3 4 66122.1953250058 67.6836765582081
+  3 5 66122.1953250058 67.6836765582081
+  4 4 47259.767027313 53.25022086
+  4 5 47259.767027313 53.25022086
+  5 5 47259.767027313 53.25022086
+extract: ! |
+  a 2
+natoms: 29
+init_vdwl: 749.238128769917
+init_coul: 0
+init_stress: ! |2-
+   2.1793844857971999e+03  2.1988910807167222e+03  4.6653956464347129e+03 -7.5956623392527081e+02  2.4752218664716132e+01  6.6652254832700407e+02
+init_forces: ! |2
+    1 -2.3333456445729308e+01  2.6994541715130174e+02  3.3272836403600138e+02
+    2  1.5828554631286457e+02  1.3025008843150334e+02 -1.8629682358090739e+02
+    3 -1.3528903744071818e+02 -3.8704313350789715e+02 -1.4568978426110166e+02
+    4 -7.8711102183152653e+00  2.1350433612475337e+00 -5.5954483189689057e+00
+    5 -2.5176757267276115e+00 -4.0521510680612840e+00  1.2152704057983788e+01
+    6 -8.3190657145323701e+02  9.6394157585967673e+02  1.1509101058588756e+03
+    7  5.8203391152120780e+01 -3.3609018510471799e+02 -1.7179623897115050e+03
+    8  1.4451392646293473e+02 -1.0927476052490431e+02  3.9990594285329564e+02
+    9  7.9156945404948118e+01  8.5273009664329706e+01  3.5032175683823232e+02
+   10  5.3118875274635047e+02 -6.1040990309251686e+02 -1.8355872279721592e+02
+   11 -2.3530151263226644e+00 -5.9077525030323867e+00 -9.6590611210259372e+00
+   12  1.7527040556419166e+01  1.0633031637151417e+01 -7.9253531066396325e+00
+   13  8.0986456357509482e+00 -3.2098047359651849e+00 -1.4896595191878603e-01
+   14 -3.3852718245345126e+00  6.8637005694452435e-01 -8.7507089611400559e+00
+   15 -2.0454759617429094e-01  8.4846189340026168e+00  3.0131599324912615e+00
+   16  4.6326331422454814e+02 -3.3087729037420274e+02 -1.1893030196750653e+03
+   17 -4.5334322511776759e+02  3.1554322933650400e+02  1.2058421140909506e+03
+   18 -1.8856205920908232e-02 -3.3657380846641591e-02  3.1345559228195895e-02
+   19  3.2119183384465589e-04 -2.4442950403900178e-04  1.7531402321548882e-03
+   20 -9.9797590977484174e-04 -1.0244014514626872e-03  3.9741350958193128e-04
+   21 -7.1566239135890754e+01 -8.1615637646874490e+01  2.2589575706544480e+02
+   22 -1.0808841110845918e+02 -2.6193795811011739e+01 -1.6957912582510812e+02
+   23  1.7964463249215564e+02  1.0782103141601063e+02 -5.6305809828670455e+01
+   24  3.6591395075232896e+01 -2.1181605371471514e+02  1.1218279667490484e+02
+   25 -1.4851496073494792e+02  2.3907129094414373e+01 -1.2485640713592730e+02
+   26  1.1191134635354324e+02  1.8789782100385878e+02  1.2650134235513654e+01
+   27  5.1810629413951034e+01 -2.2705426061698427e+02  9.0848881987846823e+01
+   28 -1.8041314536249808e+02  7.7534100857114538e+01 -1.2206963127965679e+02
+   29  1.2861063445049953e+02  1.4952718810862598e+02  3.1216037810340779e+01
+run_vdwl: 146.142938771306
+run_coul: 0
+run_stress: ! |2-
+   6.2607827422370826e+02  6.7185771646959927e+02  4.8484269825432062e+02 -3.1994971119380659e+02 -2.8453599030981216e+01  1.2292331223237372e+02
+run_forces: ! |2
+    1  1.2964000396689146e+01  8.0892267678816864e+01  6.0323237031964297e+01
+    2  1.8550219067108042e+01  1.4016234288534708e+01 -2.2757514465613156e+01
+    3 -2.4823731194481803e+02  1.0508770689878342e+02  8.6172340602494984e+01
+    4 -8.6006937785047128e+00  3.1744103796518282e+00 -6.2092116768831902e+00
+    5 -1.7308376426194816e+00 -2.5575752575563615e+00  1.0273464022561958e+01
+    6  1.1683409017502134e+02 -9.8726850559552091e+01 -1.4208744781635963e+02
+    7  3.8041358692158358e+00 -1.0705007215066624e+01 -4.2399446322832375e+01
+    8 -1.9935799766053112e+01  1.9886787977710259e+01  5.5348128888062327e+01
+    9  1.1205806049421172e+01  1.3198926774269228e+01  4.9879830296866828e+01
+   10  6.4812479379225579e+01 -7.6374990958105826e+01 -7.5660080738756506e+01
+   11 -6.2988692484756150e+00 -8.0952467316475403e+00 -1.6391401801081937e+01
+   12  1.4369329449673979e+01  1.2193215509952948e+01 -8.2527090649331516e+00
+   13  7.3377104327473912e+00 -2.7954976458396401e+00 -1.0299311972585752e-01
+   14 -2.7952420267096518e+00  4.3889411992317034e-01 -7.1100894724883545e+00
+   15 -3.9779622065865505e-01  8.1106030137207288e+00  3.0711098878236167e+00
+   16  5.2787474086118777e+01 -6.7733534176990759e+01  1.5088298239601448e+01
+   17 -1.4633177660642183e+01  1.0014392510695107e+01  4.0799972741104774e+01
+   18 -1.8058839496734813e-02 -3.1846480759107010e-02  2.9996583084227670e-02
+   19  2.5788523138616643e-04 -2.4689081230698301e-04  1.6839267797863844e-03
+   20 -8.8284959462040197e-04 -9.1548924391997993e-04  3.8796476197999974e-04
+   21 -9.9361952309492949e+00 -1.2017775020353746e+01  3.8871115643964693e+01
+   22 -1.8317763935337126e+01 -4.4399886451888442e+00 -2.9440610409402939e+01
+   23  2.8242484527873138e+01  1.6470730701095345e+01 -9.4179941582837472e+00
+   24  1.2413262420490618e+01 -3.6423612222048455e+01  2.3794298924499856e+01
+   25 -3.0031415092604043e+01  5.3796434394870465e+00 -2.5778439006629586e+01
+   26  1.7604732980064579e+01  3.1032191967689151e+01  1.9586447754505298e+00
+   27  3.4727551332751974e+00 -3.8994887375138603e+01  1.1702853254878343e+01
+   28 -2.5472489346144421e+01  1.1754711219486996e+01 -1.7174787246988220e+01
+   29  2.2007795730451438e+01  2.7247258188486931e+01  5.4673625160789685e+00
+...

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

@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 13:39:00 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cubic
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix geometric
+input_file: in.fourmol
+pair_style: lj/cubic
+pair_coeff: ! |
+  1 1  0.02   2.0
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! ""
+natoms: 29
+init_vdwl: 166.005266308562
+init_coul: 0
+init_stress: ! |2-
+   4.5860676757908186e+02  4.8091912919212928e+02  1.0767204080701006e+03 -2.1005546139122362e+02 -2.9491286717936713e+00  1.6145675857120941e+02
+init_forces: ! |2
+    1  9.1849370411551270e+00  7.6268937957720553e+01  6.1726872441625311e+01
+    2  2.2858712118514426e+01  1.8809274242266209e+01 -2.6905829837199740e+01
+    3 -3.2016987482543328e+01 -9.4135849525427091e+01 -3.4799279593035926e+01
+    4 -5.5341015869901478e-01  1.5206999898436971e-01 -3.9418368928369890e-01
+    5 -1.8042057425348118e-01 -3.0459951056385326e-01  8.7068483241007189e-01
+    6 -2.0038994438822397e+02  2.3344446299945159e+02  2.8487343926572851e+02
+    7  8.0909912172413883e+00 -7.8410849891085633e+01 -4.3214084684451740e+02
+    8  4.7943581255133857e+01 -2.1287511456246008e+01  1.4094503445180061e+02
+    9  1.1447552368270737e+01  1.2328709806786962e+01  5.0656476982000299e+01
+   10  1.3071496571967870e+02 -1.4589264560693914e+02 -4.4748155922123622e+01
+   11 -1.6551880116149281e-01 -4.1534332040572380e-01 -6.8284765241715795e-01
+   12  1.7721533626133388e+00  6.3456329073685158e-01 -8.2372301448028962e-01
+   13  5.6789360334118277e-01 -2.2634410312439054e-01 -9.7536738055328392e-03
+   14 -2.4337021468262635e-01  4.6659433642728905e-02 -6.1110664501270184e-01
+   15 -2.1936997101927893e-02  5.9238263972968364e-01  2.1493099548264527e-01
+   16  1.1121534968449923e+02 -7.8056927924992834e+01 -2.9249212971206231e+02
+   17 -1.1020604609843586e+02  7.6481296254913858e+01  2.9430701446263464e+02
+   18 -1.6570656719723909e-02 -2.7996966177077785e-02  2.6456326954440619e-02
+   19  7.4243353115058947e-04  6.3524893127716046e-04  1.8675586277048476e-04
+   20 -7.4243353115058947e-04 -6.3524893127716046e-04 -1.8675586277048476e-04
+   21 -1.1415041486189516e+01 -1.3016363071591645e+01  3.6007276733401099e+01
+   22 -1.7227422089792942e+01 -4.1746638094950628e+00 -2.7029162034499002e+01
+   23  2.8642463575982458e+01  1.7191026881086707e+01 -8.9781146989020968e+00
+   24  5.8150644491939154e+00 -3.3774314134628064e+01  1.7867788752379695e+01
+   25 -2.3666545027773044e+01  3.8106021846559952e+00 -1.9896269873584632e+01
+   26  1.7843812244577855e+01  2.9960339884741117e+01  2.0167430316952100e+00
+   27  8.2825859209946024e+00 -3.6194570066818969e+01  1.4492694351988913e+01
+   28 -2.8773892796642542e+01  1.2366374307374247e+01 -1.9468877181285176e+01
+   29  2.0497044211022661e+01  2.3831279505404666e+01  4.9748677441078746e+00
+run_vdwl: 79.459582219472
+run_coul: 0
+run_stress: ! |2-
+   2.8197379297818031e+02  3.0260558095059764e+02  3.8765574362116956e+02 -1.0905901632823100e+02  3.0930722299390514e+01  5.9721064287049053e+01
+run_forces: ! |2
+    1  5.7364816733270043e+00  4.8826091245220319e+01  4.0484055230609655e+01
+    2  1.5152543625514337e+01  1.2330478535741458e+01 -1.7629500449007072e+01
+    3 -2.1945576997338240e+01 -5.9228685158029649e+01 -2.2165382878034098e+01
+    4 -5.5101442494614994e-01  1.6279902820586076e-01 -4.0083522160429147e-01
+    5 -1.6314686953713331e-01 -2.7035079466371192e-01  8.3673889091302278e-01
+    6 -1.0091977557231503e+02  9.9705750812750679e+01  2.7903332958229683e+01
+    7  2.3325576535716728e+00 -1.8741937876977101e+01 -9.8326617643256895e+01
+    8  7.4406947659069260e+00 -9.3083477405389781e-01  5.9587690755476338e+01
+    9  9.2198929941443168e+00  1.0023247338277198e+01  4.0746752969806359e+01
+   10  8.0632692845063744e+01 -9.0477073735512889e+01 -3.1328725861429071e+01
+   11 -2.1251972838611299e-01 -4.3086218339213173e-01 -7.4767276338663180e-01
+   12  1.6881949522637432e+00  6.7402869524616305e-01 -9.0424908298899653e-01
+   13  5.3581867495519786e-01 -2.0297962207577527e-01 -7.9144916257942836e-03
+   14 -2.1326514213286024e-01  3.2884447390125957e-02 -5.3175547144697932e-01
+   15 -3.5029703079029570e-02  6.0353442532597712e-01  2.3165386387703416e-01
+   16  3.1617401865739485e+01 -2.3194664672557987e+01 -8.0374807668659074e+01
+   17 -3.0297787034018821e+01  2.1146243292953393e+01  8.2614363246853188e+01
+   18 -1.6270158686193692e-02 -2.7332194137397819e-02  2.6134484038471462e-02
+   19  4.5449712778471369e-04  3.9472342243307532e-04  1.0871666744021695e-04
+   20 -4.5449712778471369e-04 -3.9472342243307532e-04 -1.0871666744021695e-04
+   21 -8.2830369813115379e+00 -8.8565148940098286e+00  2.6034439647522099e+01
+   22 -1.2775982418697025e+01 -3.2766248662529702e+00 -1.9601532969236267e+01
+   23  2.1059019400008562e+01  1.2133139760262798e+01 -6.4329066782858337e+00
+   24  7.2400848235609949e+00 -2.6724510040594957e+01  1.5960418840724049e+01
+   25 -2.1148553033910595e+01  3.1132710884148063e+00 -1.7903420226707137e+01
+   26  1.3900713253902822e+01  2.3607710307365942e+01  1.9310149243610120e+00
+   27  5.4940239114605429e+00 -2.6311053976203734e+01  9.5893098426576113e+00
+   28 -2.0254974355059364e+01  8.7487110559286130e+00 -1.3477284741487235e+01
+   29  1.4766811979998725e+01  1.7565534755378685e+01  3.8867004920868924e+00
+...

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

@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Jul 31 00:48:33 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/coul/debye
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/cut/coul/debye 1.4 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.23722617441
+init_coul: -26.0958890796496
+init_stress: ! |2-
+   2.1596680537714560e+03  2.1799981387253574e+03  4.6420976545835829e+03 -7.6548350425867341e+02  2.0048144081872266e+01  6.6900821136809998e+02
+init_forces: ! |2
+    1 -2.1829139026870742e+01  2.7064090787392780e+02  3.3119491111196254e+02
+    2  1.5701754868052237e+02  1.2915961355740393e+02 -1.8489536498584783e+02
+    3 -1.3529855662941199e+02 -3.8710248987714789e+02 -1.4570422854462174e+02
+    4 -7.8370180878499447e+00  2.1941829183448611e+00 -5.5731999279844171e+00
+    5 -2.5604667413116657e+00 -3.7584026560692037e+00  1.2141377263583280e+01
+    6 -8.3082613113549087e+02  9.6232088297431142e+02  1.1485380707197723e+03
+    7  5.8015532373328760e+01 -3.3547193450229724e+02 -1.7157486431136676e+03
+    8  1.4411475199393811e+02 -1.0771137463981212e+02  4.0207982036802639e+02
+    9  7.9332915670561178e+01  8.3368945687049433e+01  3.4898045366987913e+02
+   10  5.3103587657532114e+02 -6.1013475638134821e+02 -1.8359858525273583e+02
+   11 -2.5819817041309627e+00 -5.6592345215670683e+00 -9.8130740736211717e+00
+   12  1.8079447155615767e+01  1.0555578493149470e+01 -7.8662734482997472e+00
+   13  7.9183961366567415e+00 -3.0824345890463416e+00 -1.9055304325808839e-01
+   14 -3.6470428533107682e+00  7.9579182109691604e-01 -8.5565994833123149e+00
+   15 -1.7375580223319070e-01  8.2687200488019936e+00  2.7827741877487497e+00
+   16  4.6250324350984891e+02 -3.3052085054344798e+02 -1.1867602687515969e+03
+   17 -4.5302555964617352e+02  3.1620743522091743e+02  1.2027851267183514e+03
+   18  3.1172057919590007e-01  2.1927191249988613e+00 -7.2635277186353235e+00
+   19  2.4846964827604721e+00  1.1632394735827003e+00  4.3705944220623305e+00
+   20 -2.9403626543958659e+00 -3.4280064246787560e+00  3.2052011002407634e+00
+   21 -6.9510130589665437e+01 -7.8974435798421439e+01  2.1840960585319743e+02
+   22 -1.0605448087623037e+02 -2.6074908368204387e+01 -1.6454879058655996e+02
+   23  1.7552669371316256e+02  1.0509195046614212e+02 -5.3815090431420394e+01
+   24  3.5026426418405592e+01 -2.0499013986138579e+02  1.0826037595354416e+02
+   25 -1.4491033706711323e+02  2.2203688472100755e+01 -1.2143934630149379e+02
+   26  1.0977789988421326e+02  1.8272879163898688e+02  1.3038079797413314e+01
+   27  5.0678817618137757e+01 -2.1955868715215880e+02  8.8185424604605416e+01
+   28 -1.7648528302762318e+02  7.4689185913776114e+01 -1.1909838750514861e+02
+   29  1.2585627905014329e+02  1.4488602163099455e+02  3.0900117397816587e+01
+run_vdwl: 147.037481382738
+run_coul: -20.1396343068848
+run_stress: ! |2-
+   6.1398311849820323e+02  6.5650378455092607e+02  4.7137690161054064e+02 -3.2151120852672523e+02 -2.9570968547778616e+01  1.2424694343279589e+02
+run_forces: ! |2
+    1  1.3656133179073334e+01  8.0616522225015075e+01  5.9787740302241787e+01
+    2  1.8262033273818670e+01  1.3821167826707487e+01 -2.2481138367950884e+01
+    3 -2.4696376905768912e+02  1.0400184139427286e+02  8.5553136859879714e+01
+    4 -8.6517952963319953e+00  3.2781731694128835e+00 -6.2006727512600381e+00
+    5 -1.8277213518969997e+00 -2.2560960623185209e+00  1.0356813604086874e+01
+    6  1.1608487236138744e+02 -9.8399758360108862e+01 -1.4233144177572672e+02
+    7  3.8113653005996682e+00 -1.0499207826060230e+01 -4.2018625863609152e+01
+    8 -1.9893408596978592e+01  2.0489771831848163e+01  5.6229297988676983e+01
+    9  1.1824584724858680e+01  1.1195851879728872e+01  5.0139753693178491e+01
+   10  6.4554997939405595e+01 -7.6012639785135818e+01 -7.5542376502726427e+01
+   11 -6.5748733588681647e+00 -7.7990959880951172e+00 -1.6575485595249791e+01
+   12  1.4948937065846792e+01  1.2042990120717016e+01 -8.1891280989530770e+00
+   13  7.1968271507898942e+00 -2.6556913166996550e+00 -1.6475347720452121e-01
+   14 -3.1471276485632989e+00  5.7382783420357153e-01 -6.9252291084669633e+00
+   15 -4.2751360019494283e-01  7.8775503859408849e+00  2.8504190622534749e+00
+   16  5.2517152292875338e+01 -6.7579893612621319e+01  1.5789380652455790e+01
+   17 -1.5010925963976343e+01  1.1385435455720447e+01  3.9487236133316003e+01
+   18 -1.6058487306952166e-01  1.8341667176067371e+00 -6.9227011741431905e+00
+   19  2.7669821917014534e+00  1.3639552565299315e+00  4.4799861516830930e+00
+   20 -2.8203542331384761e+00 -3.2814628693165981e+00  2.8519909470358940e+00
+   21 -9.0662706850320856e+00 -1.0832588571643534e+01  3.5533172888070368e+01
+   22 -1.7803051058649928e+01 -4.5676701546936922e+00 -2.7335747130829528e+01
+   23  2.6812396157412302e+01  1.5459928438900373e+01 -8.1258919568836152e+00
+   24  1.1683664199640521e+01 -3.3377687787214661e+01  2.2030233455002143e+01
+   25 -2.8943396971892735e+01  4.3197033192717331e+00 -2.4606011114273198e+01
+   26  1.7093642657859082e+01  2.8976406535796528e+01  2.3495982101517199e+00
+   27  2.9540767016519176e+00 -3.5544695703269284e+01  1.0562622773069535e+01
+   28 -2.4164991452937812e+01  1.0332761765377002e+01 -1.6088852658796529e+01
+   29  2.1288118952299396e+01  2.5236433880127677e+01  5.5066728549716784e+00
+...

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

@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Jul 31 00:52:20 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/coul/dsf
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/cut/coul/dsf 0.25 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.23722617441
+init_coul: -116.262344977046
+init_stress: ! |2-
+   2.1559690526332674e+03  2.1546429476013286e+03  4.6244180998551219e+03 -7.5447402365545327e+02  1.8504455808808729e+01  6.7695730267452313e+02
+init_forces: ! |2
+    1 -2.0808156386128875e+01  2.6957086130791299e+02  3.3326090971318513e+02
+    2  1.5814551930199607e+02  1.2722638191213301e+02 -1.8778417877357992e+02
+    3 -1.3528789408394141e+02 -3.8713169635665440e+02 -1.4565938153660241e+02
+    4 -7.8963289859331054e+00  2.1653613891950414e+00 -5.8931480934049096e+00
+    5 -3.0072182835505123e+00 -3.3464805910182025e+00  1.2050899730334212e+01
+    6 -8.3016883890559086e+02  9.6028173042198296e+02  1.1478145203564982e+03
+    7  5.7955227078482942e+01 -3.3539342136531616e+02 -1.7138119542632849e+03
+    8  1.4288599649816368e+02 -1.0506436966810415e+02  4.0261390713648416e+02
+    9  8.0884177926504492e+01  7.9628273791154371e+01  3.5170902116717753e+02
+   10  5.3092815485210508e+02 -6.1000616611715566e+02 -1.8382754774630030e+02
+   11 -3.2875398598292747e+00 -4.8096411322346020e+00 -1.0279557931929599e+01
+   12  2.0556137619248652e+01  9.9272748180430774e+00 -6.3580770931863322e+00
+   13  7.9845491508141011e+00 -3.1636482583498609e+00 -3.5177655945698394e-01
+   14 -4.5111986680277605e+00  1.1147206464951147e+00 -8.8738875068593419e+00
+   15  9.9620160740770874e-02  8.3369984383424995e+00  1.9558442246440959e+00
+   16  4.6247936237926092e+02 -3.3126238940620402e+02 -1.1872242337538216e+03
+   17 -4.5578949897782940e+02  3.2158614787482321e+02  1.1988210681189319e+03
+   18  5.4743180359302468e-01  5.4780648950666855e+00 -8.4728526417802055e+00
+   19  1.9226706737089745e+00 -1.0877183795948022e+00  5.9231411537706347e+00
+   20 -2.9958935389994625e+00 -4.2805725974254187e+00  4.4743849915310800e+00
+   21 -6.9654911235763876e+01 -7.6773975602253969e+01  2.1651975133017490e+02
+   22 -1.0630306626457015e+02 -2.6929397440473721e+01 -1.6338764301979273e+02
+   23  1.7547923090211452e+02  1.0420740357305588e+02 -5.2564346675296100e+01
+   24  3.4938527958193191e+01 -2.0179165973053423e+02  1.0678920320676332e+02
+   25 -1.4537840319930277e+02  2.0599963211501457e+01 -1.2126452947861416e+02
+   26  1.0986722946047200e+02  1.8094872474834830e+02  1.3832472715810626e+01
+   27  4.9510151487508807e+01 -2.1610573882407331e+02  8.6754624199142910e+01
+   28 -1.7591376903728431e+02  7.2834345714474324e+01 -1.1830263576328773e+02
+   29  1.2681873017384437e+02  1.4324062272686339e+02  3.1536002792748356e+01
+run_vdwl: 147.008060446671
+run_coul: -110.026726248646
+run_stress: ! |2-
+   6.0820780927891394e+02  6.2909366518094589e+02  4.5592745072763000e+02 -3.0875653496511961e+02 -2.9254620305019234e+01  1.3119770070557351e+02
+run_forces: ! |2
+    1  1.5134473114100514e+01  7.9297375288186558e+01  6.1698262280418547e+01
+    2  1.9492353335707506e+01  1.2180224387103351e+01 -2.5467933105054531e+01
+    3 -2.4608896877947512e+02  1.0335292833233845e+02  8.5076026047718685e+01
+    4 -8.8270143737980895e+00  3.3293325207604409e+00 -6.5208673798885481e+00
+    5 -2.3322397786389115e+00 -1.8342325065262206e+00  1.0393567860829311e+01
+    6  1.1541029697740895e+02 -9.9127814712810391e+01 -1.4177223344434583e+02
+    7  4.1974993705709425e+00 -1.0742404842162358e+01 -4.1304879342671640e+01
+    8 -2.0077233371171015e+01  2.2552627740809307e+01  5.6805752978480058e+01
+    9  1.3672700264225048e+01  6.2632211758933467e+00  5.3086665987173134e+01
+   10  6.4044904525894978e+01 -7.5494440377997009e+01 -7.5591655350112489e+01
+   11 -7.3602635664814038e+00 -6.8054310848539128e+00 -1.7159096031151137e+01
+   12  1.7518728056100517e+01  1.1390706161715798e+01 -6.5432337738239106e+00
+   13  7.2750817186047101e+00 -2.6817325061683714e+00 -4.3336909964440545e-01
+   14 -4.2823789423712100e+00  9.0575384542264037e-01 -7.1761774369663138e+00
+   15 -2.8162090674887824e-01  7.8029123227039587e+00  1.9463933868866656e+00
+   16  5.2669772525281886e+01 -6.8368610583394442e+01  1.3871320318988881e+01
+   17 -1.8329251167834933e+01  1.7480034704749944e+01  3.6736048055583765e+01
+   18 -4.8101459939687513e-01  5.6390181965229216e+00 -7.0115511912932771e+00
+   19  2.3578384879920895e+00 -1.3232181252999953e+00  5.7361264856213143e+00
+   20 -2.8026159459670557e+00 -4.2259620416431369e+00  3.7472616397975669e+00
+   21 -9.8227228644506184e+00 -8.7706594518178385e+00  3.5182632283387818e+01
+   22 -1.8061043512597657e+01 -5.3220336438674192e+00 -2.6849515155237750e+01
+   23  2.7161077168088735e+01  1.4826995938586842e+01 -7.4311155016693373e+00
+   24  1.1514028586814977e+01 -3.1384307041140335e+01  2.0791376280617694e+01
+   25 -2.9773910254299999e+01  3.0778136679510091e+00 -2.4785715622181414e+01
+   26  1.7398251997633054e+01  2.8016682306841474e+01  3.0305957884268930e+00
+   27  1.9298037775719799e+00 -3.3193477501971017e+01  9.6773389871286284e+00
+   28 -2.4055552109743736e+01  8.9967277703321518e+00 -1.5744714093244385e+01
+   29  2.2799020266979589e+01  2.4161970059734259e+01  6.0126881462259378e+00
+...

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

@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 14:17:47 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/cut/coul/wolf
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/cut/coul/wolf 0.25 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! ""
+natoms: 29
+init_vdwl: 749.23722617441
+init_coul: -115.714526063965
+init_stress: ! |2-
+   2.1559691230537778e+03  2.1546429802806128e+03  4.6244181596469462e+03 -7.5447399644881307e+02  1.8504482547246504e+01  6.7695730365957650e+02
+init_forces: ! |2
+    1 -2.0808159366113301e+01  2.6957085627556881e+02  3.3326091186409838e+02
+    2  1.5814552251663437e+02  1.2722638533470216e+02 -1.8778418186792376e+02
+    3 -1.3528789397830889e+02 -3.8713169629058189e+02 -1.4565938158191668e+02
+    4 -7.8963291786874441e+00  2.1653618682046223e+00 -5.8931479296969549e+00
+    5 -3.0072184111780342e+00 -3.3464799315384419e+00  1.2050900215889801e+01
+    6 -8.3016884156625963e+02  9.6028173293429586e+02  1.1478145222997418e+03
+    7  5.7955226384344677e+01 -3.3539342089035546e+02 -1.7138119612808478e+03
+    8  1.4288599715633461e+02 -1.0506437305740384e+02  4.0261390470309573e+02
+    9  8.0884180878372575e+01  7.9628273903445660e+01  3.5170902931849406e+02
+   10  5.3092815505649810e+02 -6.1000616661152947e+02 -1.8382754791839582e+02
+   11 -3.2875402100513678e+00 -4.8096402553620416e+00 -1.0279557931310421e+01
+   12  2.0556137810359335e+01  9.9272737143900578e+00 -6.3580767270175160e+00
+   13  7.9845501688259626e+00 -3.1636483961622188e+00 -3.5177660453980525e-01
+   14 -4.5111994339547987e+00  1.1147207059824420e+00 -8.8738880008011343e+00
+   15  9.9620102747657605e-02  8.3369989895995555e+00  1.9558445969812261e+00
+   16  4.6247936308866321e+02 -3.3126238919181316e+02 -1.1872242369266742e+03
+   17 -4.5578949996988541e+02  3.2158614938384039e+02  1.1988210714836878e+03
+   18  5.4743055161645371e-01  5.4780591815082325e+00 -8.4728359012845793e+00
+   19  1.9226609847346732e+00 -1.0877243406719046e+00  5.9231308015420181e+00
+   20 -2.9958830141876396e+00 -4.2805617795160336e+00  4.4743793370157681e+00
+   21 -6.9654915138781291e+01 -7.6773981505897808e+01  2.1651976711566067e+02
+   22 -1.0630307579443770e+02 -2.6929399973923410e+01 -1.6338765604483254e+02
+   23  1.7547924478995122e+02  1.0420741190881466e+02 -5.2564350006330692e+01
+   24  3.4938531057260420e+01 -2.0179167399146553e+02  1.0678921149588115e+02
+   25 -1.4537841557799754e+02  2.0599963742107246e+01 -1.2126454014021749e+02
+   26  1.0986723868307301e+02  1.8094873853659178e+02  1.3832474525814424e+01
+   27  4.9510154330081832e+01 -2.1610575460234838e+02  8.6754629656822544e+01
+   28 -1.7591378266570788e+02  7.2834350327804387e+01 -1.1830264456265071e+02
+   29  1.2681874074605287e+02  1.4324063401171372e+02  3.1536006009714757e+01
+run_vdwl: 147.008057550173
+run_coul: -109.411993197965
+run_stress: ! |2-
+   6.0820784761336290e+02  6.2909367646211854e+02  4.5592747121783481e+02 -3.0875651605601536e+02 -2.9254604713703628e+01  1.3119770190009501e+02
+run_forces: ! |2
+    1  1.5134473196301899e+01  7.9297372642048387e+01  6.1698261607518290e+01
+    2  1.9492354063491280e+01  1.2180225814150159e+01 -2.5467933293207761e+01
+    3 -2.4608897019259976e+02  1.0335292874082795e+02  8.5076026454062657e+01
+    4 -8.8270147103313903e+00  3.3293331495059153e+00 -6.5208672113494437e+00
+    5 -2.3322399271900935e+00 -1.8342317405423807e+00  1.0393568418565797e+01
+    6  1.1541029951927480e+02 -9.9127817108479533e+01 -1.4177223658797249e+02
+    7  4.1974984913950211e+00 -1.0742403001406398e+01 -4.1304879171141707e+01
+    8 -2.0077234922620988e+01  2.2552628467874136e+01  5.6805753445670071e+01
+    9  1.3672702035007825e+01  6.2632192141841729e+00  5.3086668384005144e+01
+   10  6.4044904397682686e+01 -7.5494440461564480e+01 -7.5591655488264394e+01
+   11 -7.3602640356129116e+00 -6.8054301152790835e+00 -1.7159096070543988e+01
+   12  1.7518728594475672e+01  1.1390704850320676e+01 -6.5432336920221772e+00
+   13  7.2750827371955040e+00 -2.6817325502156359e+00 -4.3336915876618881e-01
+   14 -4.2823797713588414e+00  9.0575393460082532e-01 -7.1761777836347234e+00
+   15 -2.8162107618009602e-01  7.8029127584300211e+00  1.9463937752641929e+00
+   16  5.2669770930132493e+01 -6.8368608525725733e+01  1.3871323292392928e+01
+   17 -1.8329249948630331e+01  1.7480034937441982e+01  3.6736045842799314e+01
+   18 -4.8101494694124480e-01  5.6390132977311653e+00 -7.0115344414881982e+00
+   19  2.3578280811370878e+00 -1.3232246833708847e+00  5.7361157467409898e+00
+   20 -2.8026057371621729e+00 -4.2259515213575769e+00  3.7472565742152164e+00
+   21 -9.8227230053510546e+00 -8.7706613544879826e+00  3.5182635435421481e+01
+   22 -1.8061047413316121e+01 -5.3220347857558936e+00 -2.6849518874783598e+01
+   23  2.7161081898168934e+01  1.4826998706582364e+01 -7.4311157820847571e+00
+   24  1.1514028919324179e+01 -3.1384309863154904e+01  2.0791377972802547e+01
+   25 -2.9773914267061652e+01  3.0778124815551657e+00 -2.4785719485435660e+01
+   26  1.7398255476045538e+01  2.8016686360772457e+01  3.0305971280808950e+00
+   27  1.9298046896192673e+00 -3.3193481194535309e+01  9.6773399225664285e+00
+   28 -2.4055556840788153e+01  8.9967283754341736e+00 -1.5744716788519868e+01
+   29  2.2799023765892649e+01  2.4161973174416243e+01  6.0126898291090143e+00
+...

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

@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 14:23:58 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/expand
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/expand 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
+natoms: 29
+init_vdwl: 869.656344368552
+init_coul: 0
+init_stress: ! |2-
+   2.6149341679527661e+03  2.4651524709198543e+03  6.9894859705680365e+03 -7.6909378034189785e+02 -1.7265844171013239e+02  1.1086801931546745e+03
+init_forces: ! |2
+    1 -4.9878122503810872e+01  2.2872990723855798e+02  3.4368542907127500e+02
+    2  1.7586678181764429e+02  1.4471911643287231e+02 -2.0699099182613350e+02
+    3 -1.2509984796132211e+02 -3.6790091921700440e+02 -1.3721982779318401e+02
+    4 -3.8333838554466113e+00  1.0309454896141763e+00 -2.7266033991472547e+00
+    5 -1.2997647212308270e+00 -2.1269491668970559e+00  6.1515390574067021e+00
+    6 -9.2366652265389212e+02  1.2326579277667861e+03  2.2678666889538281e+03
+    7  1.0284030884984543e+02 -5.6479837727620372e+02 -2.8591441658628451e+03
+    8  1.6970785095260220e+02 -1.4669495106664698e+02  3.8219071293117327e+02
+    9  9.0007653623391732e+01  9.6946439385339971e+01  3.9831322398687576e+02
+   10  5.5237745347693499e+02 -6.2011464450038147e+02 -1.8837198235891518e+02
+   11 -1.1643333528721298e+00 -2.9342459063397426e+00 -4.7990707523827840e+00
+   12  7.7614996014826803e+00  4.2494162473743833e+00 -3.3242112935925650e+00
+   13  3.8716439892399950e+00 -1.5356894123024070e+00 -7.0810874230311738e-02
+   14 -1.6390627494405290e+00  3.3036716478669353e-01 -4.2239177272982387e+00
+   15 -1.0126374195441018e-01  4.0736008973938738e+00  1.4482318777909229e+00
+   16  7.2330855370055008e+02 -5.0765144063530613e+02 -1.9023796622795021e+03
+   17 -7.1903028710405056e+02  5.0104340216734545e+02  1.9095845432261774e+03
+   18 -1.7150738829017968e-02 -2.7783261522075688e-02  2.4661828851699673e-02
+   19  2.7435053972021142e-04 -2.3936983571390328e-06  1.0740403365249039e-03
+   20 -6.9924407121760214e-04 -6.7858464787771760e-04  2.3737657840070317e-04
+   21 -1.0877422050215735e+02 -1.2327803921619302e+02  3.3921123739052558e+02
+   22 -1.6209423673265218e+02 -3.9281781167009385e+01 -2.5430821866532972e+02
+   23  2.7086139380036491e+02  1.6256805672942514e+02 -8.4895436190253065e+01
+   24  5.3189619644797098e+01 -3.1928260088316540e+02  1.6758174394438498e+02
+   25 -2.2206755381100328e+02  3.5748449127831321e+01 -1.8669001511952405e+02
+   26  1.6886735000935209e+02  2.8352549096344302e+02  1.9088828192264852e+01
+   27  8.0791097396502110e+01 -3.4145820848332988e+02  1.3823799113869208e+02
+   28 -2.7341726154320116e+02  1.1750274135971229e+02 -1.8499697414648216e+02
+   29  1.9263223000268806e+02  2.2396045020016581e+02  4.6755745272658565e+01
+run_vdwl: 105.769870653234
+run_coul: 0
+run_stress: ! |2-
+   5.5919886341401138e+02  5.9056277429748297e+02  3.1556412799897203e+02 -3.2712598325824143e+02 -5.7456535749279233e+01  1.3388321144586834e+02
+run_forces: ! |2
+    1  1.2622577840854714e+01  7.2306152095506903e+01  5.1769027477994335e+01
+    2  1.5111286588611829e+01  1.1521466961735610e+01 -1.8434221843849684e+01
+    3 -2.9785865257622436e+02  1.5761055970006069e+02  1.0159294246172287e+02
+    4 -4.3795721911063037e+00  1.5878306538385780e+00 -3.1596999407686672e+00
+    5 -9.5071790273647028e-01 -1.4384908245629466e+00  5.4249439302793379e+00
+    6  1.9467784787513247e+02 -1.6889033651714735e+02 -1.5959182509696740e+02
+    7  5.5989145131974816e-01 -2.9221015393805496e+00 -1.4498033502167790e+01
+    8 -3.0623870714029255e+01  3.0924217565886220e+01  4.0597797245425369e+01
+    9  8.5808028467165798e+00  1.0656401306446934e+01  3.9380906132616040e+01
+   10  7.1399064824194994e+01 -7.6240017026572815e+01 -6.2756068590520222e+01
+   11 -3.6075629424513789e+00 -4.5730802480655965e+00 -9.2804470665442800e+00
+   12  6.6930673996903005e+00  5.1681293769967382e+00 -3.7755027135657038e+00
+   13  3.5483144276309622e+00 -1.3439679938041256e+00 -5.3395540960037874e-02
+   14 -1.3689466943334485e+00  2.2046638215986786e-01 -3.4984532715968801e+00
+   15 -1.8924963590809024e-01  4.0245776731453899e+00  1.5176965343067166e+00
+   16  3.1183467182781921e+01 -4.2137510917953882e+01  1.9157672319256250e+01
+   17 -5.3668488492829391e+00  3.5478069644324060e+00  1.5597950165237275e+01
+   18 -1.6449475041133567e-02 -2.6608771633793087e-02  2.2963405901219255e-02
+   19  2.3563475613184851e-04 -5.7083898477123822e-06  1.0194085847430878e-03
+   20 -6.1262823675532394e-04 -5.9264442034338664e-04  2.2734457428664768e-04
+   21 -6.5968572733843196e+00 -8.4218337453890193e+00  2.8199418649066065e+01
+   22 -1.3103053873612744e+01 -3.1051875366645176e+00 -2.1422496054647837e+01
+   23  1.9691608113258347e+01  1.1536423242212930e+01 -6.7678787066037884e+00
+   24  9.6021427524893372e+00 -2.5736123640772611e+01  1.7476473623252115e+01
+   25 -2.1697758784945854e+01  4.1408174402756943e+00 -1.8717977235982890e+01
+   26  1.2083784780634586e+01  2.1585943205769777e+01  1.2200057474152532e+00
+   27  1.3277093755251768e+00 -2.8209541991146107e+01  7.8324357336334520e+00
+   28 -1.7285320765557636e+01  8.1620186911777957e+00 -1.1711536653507673e+01
+   29  1.5963673213253486e+01  2.0052587846257904e+01  3.8760560384175684e+00
+...

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

@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Jul 31 00:34:30 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/smooth
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/smooth 8.0 10.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! ""
+natoms: 29
+init_vdwl: 749.235620806206
+init_coul: 0
+init_stress: ! |2-
+   2.1793844379835768e+03  2.1988922741449392e+03  4.6653980846747309e+03 -7.5956502661369655e+02  2.4751855764033625e+01  6.6652015106265185e+02
+init_forces: ! |2
+    1 -2.3333378790343556e+01  2.6994573087559155e+02  3.3272828375786872e+02
+    2  1.5828554511743937e+02  1.3025008486396493e+02 -1.8629682090724560e+02
+    3 -1.3528898599245824e+02 -3.8704318190372862e+02 -1.4568981198404830e+02
+    4 -7.8711077520716843e+00  2.1350503289890881e+00 -5.5954538819467858e+00
+    5 -2.5176733037359735e+00 -4.0521531460179592e+00  1.2152702376465506e+01
+    6 -8.3190665562047570e+02  9.6394165349388823e+02  1.1509101492424434e+03
+    7  5.8203416066164436e+01 -3.3609013622052356e+02 -1.7179626006587682e+03
+    8  1.4451392646293453e+02 -1.0927476052490422e+02  3.9990594285329485e+02
+    9  7.9156945283109010e+01  8.5273009784086483e+01  3.5032175698457496e+02
+   10  5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
+   11 -2.3530157262824205e+00 -5.9077640101985134e+00 -9.6590723962425908e+00
+   12  1.7527155197359406e+01  1.0633119514682480e+01 -7.9254397903886158e+00
+   13  8.0986409234757879e+00 -3.2098088482427687e+00 -1.4896397620358903e-01
+   14 -3.3852721312308827e+00  6.8636182628521725e-01 -8.7507191225148926e+00
+   15 -2.0454999188607303e-01  8.4846165523012154e+00  3.0131615419840623e+00
+   16  4.6326331471821715e+02 -3.3087730568105320e+02 -1.1893030173273087e+03
+   17 -4.5334322060815100e+02  3.1554297957057543e+02  1.2058423415969289e+03
+   18 -1.8829068902179034e-02 -3.3301733897135796e-02  3.0889146495891126e-02
+   19  3.1925284944966307e-04 -2.3715330554589001e-04  1.7428356735664362e-03
+   20 -9.9572559015300658e-04 -1.0276219625486355e-03  3.6937823641094427e-04
+   21 -7.1566317792176022e+01 -8.1615722646485025e+01  2.2589580380521406e+02
+   22 -1.0808841116768072e+02 -2.6193796618424045e+01 -1.6957912540840840e+02
+   23  1.7964463681018702e+02  1.0782102891816716e+02 -5.6305811112193297e+01
+   24  3.6591344282775346e+01 -2.1181597503451698e+02  1.1218316009481127e+02
+   25 -1.4851496568744088e+02  2.3907130650001214e+01 -1.2485640750225686e+02
+   26  1.1191134278484607e+02  1.8789783997897328e+02  1.2650141917542651e+01
+   27  5.1810556888375629e+01 -2.2705478382763954e+02  9.0849114461863849e+01
+   28 -1.8041315308300508e+02  7.7534078237359694e+01 -1.2206962621857849e+02
+   29  1.2861063646262821e+02  1.4952717884185427e+02  3.1216037219026877e+01
+run_vdwl: 146.140201104582
+run_coul: 0
+run_stress: ! |2-
+   6.2607869255854428e+02  6.7185935716209224e+02  4.8484672980964689e+02 -3.1994875670441837e+02 -2.8454125838604742e+01  1.2292130538864528e+02
+run_forces: ! |2
+    1  1.2964027666668644e+01  8.0892473836186625e+01  6.0323178333978760e+01
+    2  1.8550227128203201e+01  1.4016237299764452e+01 -2.2757522969597570e+01
+    3 -2.4823735994055684e+02  1.0508780865668027e+02  8.6172401416640668e+01
+    4 -8.6006897788338179e+00  3.1744185838912187e+00 -6.2092171417158557e+00
+    5 -1.7308351659069339e+00 -2.5575770135257994e+00  1.0273461780840321e+01
+    6  1.1683407005002351e+02 -9.8726827964031244e+01 -1.4208743884798838e+02
+    7  3.8041578104045111e+00 -1.0704952899782750e+01 -4.2399882223710534e+01
+    8 -1.9935816442375188e+01  1.9886802580668885e+01  5.5348114205810440e+01
+    9  1.1205804476223435e+01  1.3198927883778676e+01  4.9879830771072960e+01
+   10  6.4812481447547484e+01 -7.6374989318931966e+01 -7.5660087772570876e+01
+   11 -6.2988689994396125e+00 -8.0952570014100260e+00 -1.6391410822211562e+01
+   12  1.4369425065670107e+01  1.2193286965194813e+01 -8.2527851907755192e+00
+   13  7.3377072687712763e+00 -2.7955027860950659e+00 -1.0299063707022700e-01
+   14 -2.7952431432511928e+00  4.3888488369497097e-01 -7.1101002094132086e+00
+   15 -3.9779897756476146e-01  8.1106017384357578e+00  3.0711122406850242e+00
+   16  5.2787469708283275e+01 -6.7733541455041035e+01  1.5088305872904641e+01
+   17 -1.4633172234372394e+01  1.0014125749436921e+01  4.0800214573633710e+01
+   18 -1.8028153526068517e-02 -3.1478003036874300e-02  2.9497503702109903e-02
+   19  2.5608665018438527e-04 -2.4060786218484977e-04  1.6747466032127258e-03
+   20 -8.8119691756921635e-04 -9.1957330234813809e-04  3.6010929876267243e-04
+   21 -9.9361885123522189e+00 -1.2017934732110618e+01  3.8871119112785586e+01
+   22 -1.8317762559806862e+01 -4.4399907151191718e+00 -2.9440612297434306e+01
+   23  2.8242479060889675e+01  1.6470727201178818e+01 -9.4179917526157304e+00
+   24  1.2413241765502574e+01 -3.6423445235111693e+01  2.3794829786222476e+01
+   25 -3.0031404924460354e+01  5.3796420063449064e+00 -2.5778429443332506e+01
+   26  1.7604730358636736e+01  3.1032212583348112e+01  1.9586506054247899e+00
+   27  3.4726778116541972e+00 -3.8995406248953039e+01  1.1703140923859431e+01
+   28 -2.5472483864251586e+01  1.1754686271616464e+01 -1.7174775925733577e+01
+   29  2.2007778188486551e+01  2.7247227314092985e+01  5.4673532507069602e+00
+...

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

@@ -0,0 +1,90 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Fri Jul 31 00:34:30 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair lj/smooth
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: lj/smooth 8.0 10.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! ""
+natoms: 29
+init_vdwl: 749.235620806206
+init_coul: 0
+init_stress: ! |2-
+   2.1793844379835768e+03  2.1988922741449392e+03  4.6653980846747309e+03 -7.5956502661369655e+02  2.4751855764033625e+01  6.6652015106265185e+02
+init_forces: ! |2
+    1 -2.3333378790343556e+01  2.6994573087559155e+02  3.3272828375786872e+02
+    2  1.5828554511743937e+02  1.3025008486396493e+02 -1.8629682090724560e+02
+    3 -1.3528898599245824e+02 -3.8704318190372862e+02 -1.4568981198404830e+02
+    4 -7.8711077520716843e+00  2.1350503289890881e+00 -5.5954538819467858e+00
+    5 -2.5176733037359735e+00 -4.0521531460179592e+00  1.2152702376465506e+01
+    6 -8.3190665562047570e+02  9.6394165349388823e+02  1.1509101492424434e+03
+    7  5.8203416066164436e+01 -3.3609013622052356e+02 -1.7179626006587682e+03
+    8  1.4451392646293453e+02 -1.0927476052490422e+02  3.9990594285329485e+02
+    9  7.9156945283109010e+01  8.5273009784086483e+01  3.5032175698457496e+02
+   10  5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
+   11 -2.3530157262824205e+00 -5.9077640101985134e+00 -9.6590723962425908e+00
+   12  1.7527155197359406e+01  1.0633119514682480e+01 -7.9254397903886158e+00
+   13  8.0986409234757879e+00 -3.2098088482427687e+00 -1.4896397620358903e-01
+   14 -3.3852721312308827e+00  6.8636182628521725e-01 -8.7507191225148926e+00
+   15 -2.0454999188607303e-01  8.4846165523012154e+00  3.0131615419840623e+00
+   16  4.6326331471821715e+02 -3.3087730568105320e+02 -1.1893030173273087e+03
+   17 -4.5334322060815100e+02  3.1554297957057543e+02  1.2058423415969289e+03
+   18 -1.8829068902179034e-02 -3.3301733897135796e-02  3.0889146495891126e-02
+   19  3.1925284944966307e-04 -2.3715330554589001e-04  1.7428356735664362e-03
+   20 -9.9572559015300658e-04 -1.0276219625486355e-03  3.6937823641094427e-04
+   21 -7.1566317792176022e+01 -8.1615722646485025e+01  2.2589580380521406e+02
+   22 -1.0808841116768072e+02 -2.6193796618424045e+01 -1.6957912540840840e+02
+   23  1.7964463681018702e+02  1.0782102891816716e+02 -5.6305811112193297e+01
+   24  3.6591344282775346e+01 -2.1181597503451698e+02  1.1218316009481127e+02
+   25 -1.4851496568744088e+02  2.3907130650001214e+01 -1.2485640750225686e+02
+   26  1.1191134278484607e+02  1.8789783997897328e+02  1.2650141917542651e+01
+   27  5.1810556888375629e+01 -2.2705478382763954e+02  9.0849114461863849e+01
+   28 -1.8041315308300508e+02  7.7534078237359694e+01 -1.2206962621857849e+02
+   29  1.2861063646262821e+02  1.4952717884185427e+02  3.1216037219026877e+01
+run_vdwl: 146.140201104582
+run_coul: 0
+run_stress: ! |2-
+   6.2607869255854428e+02  6.7185935716209224e+02  4.8484672980964689e+02 -3.1994875670441837e+02 -2.8454125838604742e+01  1.2292130538864528e+02
+run_forces: ! |2
+    1  1.2964027666668644e+01  8.0892473836186625e+01  6.0323178333978760e+01
+    2  1.8550227128203201e+01  1.4016237299764452e+01 -2.2757522969597570e+01
+    3 -2.4823735994055684e+02  1.0508780865668027e+02  8.6172401416640668e+01
+    4 -8.6006897788338179e+00  3.1744185838912187e+00 -6.2092171417158557e+00
+    5 -1.7308351659069339e+00 -2.5575770135257994e+00  1.0273461780840321e+01
+    6  1.1683407005002351e+02 -9.8726827964031244e+01 -1.4208743884798838e+02
+    7  3.8041578104045111e+00 -1.0704952899782750e+01 -4.2399882223710534e+01
+    8 -1.9935816442375188e+01  1.9886802580668885e+01  5.5348114205810440e+01
+    9  1.1205804476223435e+01  1.3198927883778676e+01  4.9879830771072960e+01
+   10  6.4812481447547484e+01 -7.6374989318931966e+01 -7.5660087772570876e+01
+   11 -6.2988689994396125e+00 -8.0952570014100260e+00 -1.6391410822211562e+01
+   12  1.4369425065670107e+01  1.2193286965194813e+01 -8.2527851907755192e+00
+   13  7.3377072687712763e+00 -2.7955027860950659e+00 -1.0299063707022700e-01
+   14 -2.7952431432511928e+00  4.3888488369497097e-01 -7.1101002094132086e+00
+   15 -3.9779897756476146e-01  8.1106017384357578e+00  3.0711122406850242e+00
+   16  5.2787469708283275e+01 -6.7733541455041035e+01  1.5088305872904641e+01
+   17 -1.4633172234372394e+01  1.0014125749436921e+01  4.0800214573633710e+01
+   18 -1.8028153526068517e-02 -3.1478003036874300e-02  2.9497503702109903e-02
+   19  2.5608665018438527e-04 -2.4060786218484977e-04  1.6747466032127258e-03
+   20 -8.8119691756921635e-04 -9.1957330234813809e-04  3.6010929876267243e-04
+   21 -9.9361885123522189e+00 -1.2017934732110618e+01  3.8871119112785586e+01
+   22 -1.8317762559806862e+01 -4.4399907151191718e+00 -2.9440612297434306e+01
+   23  2.8242479060889675e+01  1.6470727201178818e+01 -9.4179917526157304e+00
+   24  1.2413241765502574e+01 -3.6423445235111693e+01  2.3794829786222476e+01
+   25 -3.0031404924460354e+01  5.3796420063449064e+00 -2.5778429443332506e+01
+   26  1.7604730358636736e+01  3.1032212583348112e+01  1.9586506054247899e+00
+   27  3.4726778116541972e+00 -3.8995406248953039e+01  1.1703140923859431e+01
+   28 -2.5472483864251586e+01  1.1754686271616464e+01 -1.7174775925733577e+01
+   29  2.2007778188486551e+01  2.7247227314092985e+01  5.4673532507069602e+00
+...

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

@@ -0,0 +1,101 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 06:16:31 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair morse
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: morse 8.0
+pair_coeff: ! |
+  1 1 0.0202798941614106 2.78203488021395 2.725417159299 
+  1 2 0.0101167811264648 3.9793050302425 1.90749569018897 
+  1 3 0.0202934330695928 2.43948720203264 3.10711749999622 
+  1 4 0.0175731334238374 2.48316585521317 3.05258880102438 
+  1 5 0.0175731334238374 2.48316585521317 3.05258880102438 
+  2 2 0.00503064360487288 6.98433077606902 1.08960295117864 
+  2 3 0.0101296013842819 3.31380153807866 2.28919067558352 
+  2 4 0.00497405122588691 14.0508902925745 0.544416409093563 
+  2 5 0.00877114211614446 3.39491256196178 2.23466262511073 
+  3 3 0.0203039874239943 2.17204344301477 3.48881895084762 
+  3 4 0.0175825321440736 2.20660439192238 3.43428999287994 
+  3 5 0.0175825321440736 2.20660439192238 3.43428999287994 
+  4 4 0.0152259201379927 2.24227873774009 3.37976131582396 
+  4 5 0.0152259201379927 2.24227873774009 3.37976131582396 
+  5 5 0.0152259201379927 2.24227873774009 3.37976131582396 
+extract: ! |
+  d0 2
+  r0 2
+  alpha 2
+natoms: 29
+init_vdwl: 110.576232937435
+init_coul: 0
+init_stress: ! |2-
+   2.0965665191613445e+02  2.1015016148935857e+02  3.3202348338929278e+02 -3.7942645585905737e+01  2.3588839570240719e+01  3.0835781103486081e+01
+init_forces: ! |2
+    1 -3.0480709682095291e+00  2.7921974214223393e+01  3.5405527986630240e+01
+    2  1.7192246011605949e+01  1.4143557581964945e+01 -2.0236514219963393e+01
+    3 -1.4198381874505039e+01 -3.5992271344052199e+01 -1.4439948093223382e+01
+    4 -3.5571543951760378e+00  9.2208514222948379e-01 -2.5349681979265641e+00
+    5 -1.1301072604381039e+00 -1.9175172428719969e+00  5.0830194514731000e+00
+    6 -4.9081805568959687e+01  5.2933353796629611e+01  4.4324761269395573e+01
+    7 -6.5863605652531099e-01 -1.4367994789105403e+01 -9.1085594736166968e+01
+    8  1.1150814663539945e+00 -4.4339848027140745e+00  2.5401313726452997e+01
+    9  7.4783930935585099e+00  8.0676720300724192e+00  3.3115612041326422e+01
+   10  3.3188057087805312e+01 -4.4107422610166623e+01 -1.2533250518474816e+01
+   11 -9.8644754290833137e-01 -2.5309184688937494e+00 -4.1172191243363931e+00
+   12  7.4159383282914888e+00  3.1970607429103959e+00 -3.0999788719467620e+00
+   13  3.7535455060420184e+00 -1.4897927831796498e+00 -6.7477453138761703e-02
+   14 -1.5383546573660172e+00  3.0912292773683270e-01 -3.9556251534581324e+00
+   15 -8.5848624302640286e-02  3.9007406257232056e+00  1.3813013511575942e+00
+   16  2.9105970512226857e+01 -2.3344116920416919e+01 -6.1783782227189036e+01
+   17 -2.4933891137219714e+01  1.6819234606512570e+01  6.9127580001745855e+01
+   18 -2.0466341468976017e-02 -3.1692658930835456e-02  2.7200875857396303e-02
+   19  2.4436291614709680e-04  2.0012903546655865e-04  1.5669678987210038e-04
+   20 -2.8081947382904829e-04 -2.4223818750341089e-04 -4.8875360531423443e-05
+   21 -7.8516016151835446e+00 -9.3115965162962890e+00  2.6685444742267407e+01
+   22 -1.2867736365517779e+01 -3.1182930699032401e+00 -2.0188464469818594e+01
+   23  2.0716179059506484e+01  1.2433662272926973e+01 -6.4932678012996510e+00
+   24  5.1336976022525898e+00 -2.4468540227978909e+01  1.3657836286125587e+01
+   25 -1.7989393885274840e+01  2.8952531921359532e+00 -1.5124698757796281e+01
+   26  1.2846154844200846e+01  2.1568770430469140e+01  1.4520235357388371e+00
+   27  4.7651790357913413e+00 -2.6604506061914726e+01  9.9133183430581937e+00
+   28 -2.0185283324331216e+01  8.6749457172768381e+00 -1.3657622292205492e+01
+   29  1.5422773526309053e+01  1.7931256324764902e+01  3.7433644842857023e+00
+run_vdwl: 98.4173659727247
+run_coul: 0
+run_stress: ! |2-
+   1.9601409825764244e+02  1.9700352340793867e+02  2.9154284456666102e+02 -3.7890862068884516e+01  2.2194711647529434e+01  2.9595945401409004e+01
+run_forces: ! |2
+    1 -1.2307232908171140e+00  2.6447499604123792e+01  3.0470800988824852e+01
+    2  1.4299083252799704e+01  1.1826264809267556e+01 -1.6429998371091589e+01
+    3 -1.4157388308806942e+01 -3.1600857564116438e+01 -1.2693607798578579e+01
+    4 -3.3658701232884636e+00  8.8274427095692809e-01 -2.4548191697219108e+00
+    5 -1.0445920667596209e+00 -1.7759542284198366e+00  4.8041006695477559e+00
+    6 -4.3663248915575750e+01  4.6750257813837699e+01  3.2568898523181730e+01
+    7 -1.1941585252067125e-01 -1.2508304303814786e+01 -7.4567460991176873e+01
+    8 -2.8365089471509214e-01 -2.4283979863317655e+00  2.4825226034160149e+01
+    9  6.4234184494220852e+00  6.6360503305956495e+00  2.7951975466134691e+01
+   10  3.0610662535207027e+01 -4.1069618937762037e+01 -1.2566492808646194e+01
+   11 -9.5038761635530500e-01 -2.2898897318967251e+00 -3.7835192659808552e+00
+   12  7.2054240205507911e+00  3.1352365394706498e+00 -3.4732363827171837e+00
+   13  3.5724625921834581e+00 -1.3512903536346499e+00 -5.3544979287141810e-02
+   14 -1.3844723448954175e+00  2.2392513620749629e-01 -3.5288110787305649e+00
+   15 -1.6704585547662304e-01  3.8585136572758363e+00  1.4472031468930326e+00
+   16  2.5395500733365513e+01 -2.1203013326039397e+01 -5.1476844050837393e+01
+   17 -2.1109003525403882e+01  1.4497432185225815e+01  5.8945083044906688e+01
+   18 -2.0411066352797054e-02 -3.1623199720373009e-02  2.7105749669223678e-02
+   19  1.8505526918757687e-04  1.5148739166929051e-04  1.4466635015436468e-04
+   20 -2.1725954571798952e-04 -1.8964940343340269e-04 -3.4850035544525785e-05
+   21 -7.1560637225634522e+00 -7.8117345647459393e+00  2.3472478984082034e+01
+   22 -1.1620561400949969e+01 -2.9918170109617419e+00 -1.7768473766611599e+01
+   23  1.8773358841033328e+01  1.0807449311421589e+01 -5.7001611255271971e+00
+   24  5.8670747051779903e+00 -2.2854071160991367e+01  1.3389356812028607e+01
+   25 -1.7841968973681702e+01  2.5813804372924047e+00 -1.5089203976763809e+01
+   26  1.1965180488998783e+01  2.0268154591354669e+01  1.6847641157829507e+00
+   27  4.4982247159202604e+00 -2.3705153120939599e+01  8.3847072928631317e+00
+   28 -1.7971511804048767e+01  7.7287341482634551e+00 -1.1947618540558626e+01
+   29  1.3475957631829143e+01  1.5978120816092874e+01  3.5619816618400466e+00
+...

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

@@ -0,0 +1,91 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 06:22:52 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair soft
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: soft 8.0
+pair_coeff: ! |
+  1 1 0.4 4.0
+  2 2 0.1 2.0
+  2 4 0.1 1.0
+  3 3 0.4 3.2
+  4 4 0.3 3.1
+  5 5 0.3 3.1
+extract: ! |
+  a 2
+natoms: 29
+init_vdwl: 1.84744817921225
+init_coul: 0
+init_stress: ! |2-
+   2.6985212108047096e+00  1.8929069643988077e+00  1.7058942753638846e+00 -6.5932149182557875e-01  6.7921581099237543e-02 -3.2192722305869170e-01
+init_forces: ! |2
+    1  2.8065059411338959e-02  1.4475400640818467e-01  6.2167976642541665e-02
+    2  3.5911509159733825e-02  7.5792446542598854e-02 -1.6618358082877357e-02
+    3 -1.4978210463219779e-01  6.4481690232657984e-02  4.0565044686902113e-02
+    4 -7.6956178069581604e-02  5.6986638675930908e-03 -4.0814530409352151e-02
+    5 -4.0306591454846857e-02 -4.0167644420758424e-02  7.2397076865240495e-02
+    6 -2.7680420938296790e-01  2.5803299543823072e-02 -7.6840385376372625e-02
+    7 -2.4311862474414389e-01  6.9534442210756123e-02 -2.5757742214265328e-01
+    8 -1.4609308552009195e-01  3.5839567510574058e-02  8.7965658071998507e-02
+    9 -2.2929283546198997e-02  5.7589458497830828e-02  1.4659458498861072e-01
+   10  7.6881898642091440e-02 -2.1261632693724342e-01  2.3398538464963828e-02
+   11 -2.5548488247743126e-02 -9.5728272008179738e-02 -8.5017558264751270e-02
+   12  4.5575293493957508e-01  4.4215285128865606e-02 -1.0838174668791306e-01
+   13  8.7385440814045964e-02  1.4369146254701298e-02 -3.2854342757696768e-02
+   14  5.4238600872785710e-02  1.2802731437212927e-02 -1.1831929886630289e-01
+   15  1.2787389224046808e-01  1.0432267515211492e-01  7.7710287049113339e-04
+   16  9.3724777378964522e-02 -2.2611686804396253e-01  1.2700219209206529e-01
+   17  2.1704452138768593e-02 -8.0574301376769353e-02  1.7555546790510568e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19 -1.5429553120582700e-02 -1.3201999530845885e-02 -3.8812356720092350e-03
+   20  1.5429553120582700e-02  1.3201999530845885e-02  3.8812356720092350e-03
+   21 -5.9237200537052750e-03 -7.4084310160892428e-03  2.2124250397136089e-02
+   22 -2.9672881568896178e-02 -1.1298549967770084e-02 -2.4947019320590125e-02
+   23  3.5596601622601455e-02  1.8706980983859325e-02  2.8227689234540335e-03
+   24  5.0712775121559053e-03 -1.9757475974717414e-02  1.1753823978318308e-02
+   25 -3.1967679147319392e-02 -7.0718964196126964e-03 -2.2042768641089366e-02
+   26  2.6896401635163485e-02  2.6829372394330111e-02  1.0288944662771058e-02
+   27  2.6771292067361979e-03 -2.1880100266431633e-02  7.4597018341065590e-03
+   28 -3.4007977163362471e-02  1.3475065504780902e-03 -1.9395024081220218e-02
+   29  3.1330847956626273e-02  2.0532593715953545e-02  1.1935322247113659e-02
+run_vdwl: 1.83829828942125
+run_coul: 0
+run_stress: ! |2-
+   2.6892905229741615e+00  1.8773074522980040e+00  1.6971210837031294e+00 -6.5045070186391307e-01  7.2382715610406489e-02 -3.1681519062327174e-01
+run_forces: ! |2
+    1  2.7626736118196951e-02  1.4393320832535667e-01  6.1549716299969727e-02
+    2  3.6117855438409743e-02  7.4101092202603608e-02 -1.5982378744262574e-02
+    3 -1.4724464325147221e-01  6.3219011620168297e-02  4.0388108895068615e-02
+    4 -7.6142171668294706e-02  5.6496466639128981e-03 -4.0386869007112844e-02
+    5 -4.0845938192134723e-02 -3.9805571389576196e-02  7.1745451157293180e-02
+    6 -2.7527768022693161e-01  2.5778246462400661e-02 -7.7040603979213237e-02
+    7 -2.4250670528501000e-01  6.8897598543317229e-02 -2.5678447165959417e-01
+    8 -1.4768375175165319e-01  3.4263039142501096e-02  8.6711776256619397e-02
+    9 -2.4526067920006105e-02  5.8596447742611704e-02  1.4573287230011606e-01
+   10  7.6802510950124692e-02 -2.1164687608059429e-01  2.3118841931212428e-02
+   11 -2.6559265146753799e-02 -9.4978549234924270e-02 -8.4152147696980151e-02
+   12  4.5379546778717467e-01  4.3667011070801773e-02 -1.0853187850141469e-01
+   13  8.5243479408163791e-02  1.3932000514239925e-02 -3.1381748012984677e-02
+   14  5.1435367326329827e-02  1.3343258442794605e-02 -1.1493564124751957e-01
+   15  1.3339128203385975e-01  1.0558053320609068e-01  2.3707977032699952e-05
+   16  9.4366892717143866e-02 -2.2462180300122347e-01  1.2495235545192762e-01
+   17  2.2006631662853070e-02 -7.9908294230480917e-02  1.7497290857984224e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19 -1.3898431312129608e-02 -1.2070560777062287e-02 -3.3245364297847099e-03
+   20  1.3898431312129608e-02  1.2070560777062287e-02  3.3245364297847099e-03
+   21 -5.8721416852572598e-03 -6.8221851033155260e-03  2.1661339404847622e-02
+   22 -2.9638222891418445e-02 -1.1252824193905071e-02 -2.4457744535956755e-02
+   23  3.5510364576675703e-02  1.8075009297220598e-02  2.7964051311091332e-03
+   24  5.0213385208849031e-03 -1.9249804126643937e-02  1.1342934749424504e-02
+   25 -3.2261395726667752e-02 -7.9697928334289368e-03 -2.2443097170728836e-02
+   26  2.7240057205782847e-02  2.7219596960072874e-02  1.1100162421304330e-02
+   27  2.8815022657343505e-03 -2.1811274153260882e-02  7.0034740967186253e-03
+   28 -3.4289853071041654e-02  1.1414224698740975e-03 -1.9420628895038074e-02
+   29  3.1408350805307308e-02  2.0669851683386784e-02  1.2417154798319450e-02
+...

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

@@ -0,0 +1,93 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Mon Aug  3 07:56:59 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair ufm
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.fourmol
+pair_style: ufm 8.0
+pair_coeff: ! |
+  1 1 45 1
+  2 2 2.5 0.5
+  2 4 1.25 0.3
+  3 3 90 1.2
+  4 4 50 1.2
+  5 5 50 1.2
+extract: ! |
+  epsilon 2
+  sigma 2
+  scale 2
+natoms: 29
+init_vdwl: 15.9448178985075
+init_coul: 0
+init_stress: ! |2-
+   1.9732282556036175e+01  1.9835191003877362e+01  2.7171236603180098e+01 -6.0276271530964340e+00  2.5967187784084929e+00 -8.1372045900773349e-01
+init_forces: ! |2
+    1  4.5504248628334903e-01  3.4810456499439786e+00  2.2933676689669587e+00
+    2  7.6305168829957026e-01  6.3530317978445050e-01 -8.9036825876478831e-01
+    3 -1.8690601375791762e+00 -2.1645243477399765e+00 -6.8190730045491799e-01
+    4 -4.9060182878861497e-01  6.5876976602437076e-02 -3.5503868870755761e-01
+    5 -2.0102869525213915e-01 -3.8949773372359570e-01  6.2535384203678079e-01
+    6 -2.6274409039041418e+00  2.4336497785248898e+00  1.0369661611270873e+00
+    7 -1.3560259995068289e+00 -1.2772656392333670e-01 -7.1023140339542641e+00
+    8 -6.4025705488694629e-01  1.0679865652191836e-01  4.5451315353321204e+00
+    9  2.9507058002930570e-01  3.4981430259329627e-01  1.3803472304944715e+00
+   10  1.6374694484178089e+00 -3.0558458419429053e+00 -1.3354748713256701e+00
+   11 -1.0758177441827732e-01 -3.4994788188976184e-01 -5.1197568645668567e-01
+   12  2.5492171186156019e+00  6.5886771199024263e-01 -1.0862959541524593e+00
+   13  4.7621167365961320e-01 -1.8587205385870362e-01 -1.0222940193228331e-02
+   14 -1.7603608882946584e-01  4.3504499871130406e-02 -5.0281518244465484e-01
+   15  4.5361490089936077e-02  5.1848034510437291e-01  1.5415051650370429e-01
+   16  2.1328814585282205e+00 -2.1866672606821682e+00 -2.4060706185663778e+00
+   17 -8.9999804484173351e-01  1.4743507307760853e-01  4.8534606303597769e+00
+   18  1.2106041473247691e-02  1.8842262895887824e-02 -8.5584514737465592e-03
+   19 -1.3385261603705734e-04 -1.1135664238248275e-04 -4.7773605824832037e-05
+   20  1.4175280884626526e-04  1.2599331315280051e-04  1.4735526619335452e-05
+   21 -3.0992491483280571e-01 -3.7873259082555194e-01  1.1107164955435957e+00
+   22 -5.3868102728249767e-01 -1.3058785720297120e-01 -8.4490111696627568e-01
+   23  8.4861881376462789e-01  5.0930289141035923e-01 -2.6583104815819147e-01
+   24  2.3873703064906404e-01 -1.0027550706486636e+00  5.8324803300429706e-01
+   25 -7.6174385767345199e-01  1.2255216806610444e-01 -6.4030765955815661e-01
+   26  5.2462722077066415e-01  8.8068125955598875e-01  5.9367518146113858e-02
+   27  1.6145714500530384e-01 -1.1022323446883984e+00  3.9068430664596004e-01
+   28 -8.1023255837556163e-01  3.4809165087801702e-01 -5.4818142230389000e-01
+   29  6.4875279039251865e-01  7.5412850363458084e-01  1.5750233339920508e-01
+run_vdwl: 15.8616853432207
+run_coul: 0
+run_stress: ! |2-
+   1.9704622560525500e+01  1.9754158723084281e+01  2.6918293581501548e+01 -5.9193995790449732e+00  2.5978531689912998e+00 -6.8056943099087752e-01
+run_forces: ! |2
+    1  4.6903795102238893e-01  3.4471790043074155e+00  2.2640326341430215e+00
+    2  7.6427680253286634e-01  6.4702697653716934e-01 -8.6215350378922051e-01
+    3 -1.8902490585622824e+00 -2.1559409924348119e+00 -6.9086875111459189e-01
+    4 -4.7430793207488930e-01  6.2813433399308227e-02 -3.5076010872032221e-01
+    5 -1.9879364631586235e-01 -3.8501258616973499e-01  6.1824037742347249e-01
+    6 -2.5716612036374440e+00  2.4177563896101719e+00  1.0062676333138174e+00
+    7 -1.3347634312538770e+00 -1.4511347465531174e-01 -6.9675921787319837e+00
+    8 -7.1498788348429509e-01  1.5391724346667593e-01  4.4685151545430370e+00
+    9  2.9615072254263686e-01  3.3708016766855387e-01  1.3713681175110519e+00
+   10  1.6655332876219688e+00 -3.0788062316905531e+00 -1.3504181585572872e+00
+   11 -1.0306905364905536e-01 -3.3356589147782040e-01 -4.8759025549290741e-01
+   12  2.5169000137107895e+00  6.4582882727212410e-01 -1.1056167824067793e+00
+   13  4.7054556829988514e-01 -1.7465871278068992e-01 -8.8125330381007318e-03
+   14 -1.7032572507595736e-01  3.5259835099716995e-02 -4.8334906008812817e-01
+   15  4.2767520433916968e-02  5.2350958298539818e-01  1.6209825101785580e-01
+   16  2.1143962306578636e+00 -2.1840227122816378e+00 -2.4240301278985545e+00
+   17 -8.9533735300142869e-01  1.6722226177508540e-01  4.8470364684175822e+00
+   18  1.2261297596017708e-02  1.9073134618042799e-02 -8.6622912414690278e-03
+   19 -9.2155271780368733e-05 -7.6243732200517104e-05 -3.8917607684509680e-05
+   20  8.7189700241686489e-05  7.8281328511723715e-05  9.4703340946688672e-06
+   21 -3.1869976742612299e-01 -3.5843123331627225e-01  1.1070634590860970e+00
+   22 -5.5867106087024820e-01 -1.4541411463906775e-01 -8.4593741645822229e-01
+   23  8.7738409629915826e-01  5.0382698964562944e-01 -2.6114213167044648e-01
+   24  2.6498504176502491e-01 -1.0258227472014936e+00  6.0360128434208293e-01
+   25 -8.0774237261472659e-01  1.1152388846740779e-01 -6.8104225005845753e-01
+   26  5.4439728655438058e-01  9.1478096833295830e-01  7.9776496092276342e-02
+   27  1.7993245937868463e-01 -1.1162011028189709e+00  3.7656761514775627e-01
+   28 -8.3013122622639413e-01  3.5173620238034337e-01 -5.5033868810132658e-01
+   29  6.5017640134854016e-01  7.6445285630405291e-01  1.7377619360333854e-01
+...

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

@@ -0,0 +1,89 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 18:01:12 202
+epsilon: 5e-14
+prerequisites: ! |
+  atom full
+  pair yukawa
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: yukawa 2.0 8.0
+pair_coeff: ! |
+  1 1 100.0
+  2 2   1.0
+  2 4   0.2
+  3 3 350.0
+  4 4 250.0
+  5 5 250.0
+extract: ! ""
+natoms: 29
+init_vdwl: 12.1140092545333
+init_coul: 0
+init_stress: ! |2-
+   1.5340283897676171e+01  1.5286756739439106e+01  2.0087158519042458e+01 -4.8365264950233238e+00  1.3285673835968570e+00 -4.5678403668669543e-01
+init_forces: ! |2
+    1  2.3869404989361082e-01  2.4974819612535493e+00  1.4483647655555152e+00
+    2  4.3730528059976720e-01  4.1898104214730286e-01 -4.8664683716446089e-01
+    3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01
+    4 -3.4346983861500635e-01  2.2942122345247163e-02 -2.3551452546509499e-01
+    5 -1.8012880393025041e-01 -2.3749729580708490e-01  4.0400600035542561e-01
+    6 -2.1639702900477360e+00  1.8980939399760934e+00  1.2714184627324070e+00
+    7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00
+    8 -3.8827955221479316e-01  3.1426728532389085e-02  2.8394041351918178e+00
+    9  1.5368263344978775e-01  2.1865490459365688e-01  8.8769541289220777e-01
+   10  1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01
+   11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01
+   12  1.9044005469032417e+00  4.0834439156564895e-01 -6.5603032625832958e-01
+   13  3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02
+   14 -1.7682143171145703e-02  4.8159764902001065e-02 -3.9838676151917851e-01
+   15  1.7475186441612350e-01  3.8040978212159116e-01  5.4401174874445610e-02
+   16  1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00
+   17 -7.4058571445730048e-01  1.2831409932683097e-01  3.8350153767982564e+00
+   18  8.8747566236698133e-02  1.4330079958611378e-01 -9.6006094654911278e-02
+   19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02
+   20  1.6425234257211201e-02  1.5552452664103624e-02 -1.5423196983825205e-03
+   21 -1.7755994496717462e-01 -2.5448522901203424e-01  6.6811268477306107e-01
+   22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01
+   23  5.3935430069767432e-01  3.2087311244015737e-01 -1.5937976712249299e-01
+   24  1.7128322642385302e-01 -6.0775234175455051e-01  3.9943742593156972e-01
+   25 -4.6938148762176046e-01  7.5551014829863247e-02 -3.8064722986340110e-01
+   26  3.3714308699883677e-01  5.5247445857621902e-01  4.3854186832049238e-02
+   27  9.4797146110160047e-02 -6.8646247310384589e-01  2.4639304651374588e-01
+   28 -5.1616210292097298e-01  2.1221625027252755e-01 -3.4651058440874610e-01
+   29  4.1219979792460537e-01  4.6817817771676995e-01  1.0395196284048441e-01
+run_vdwl: 12.0568557171451
+run_coul: 0
+run_stress: ! |2-
+   1.5330000071826197e+01  1.5239894051288136e+01  1.9897262789051808e+01 -4.7587838511570570e+00  1.3293139763213948e+00 -3.6500487827547595e-01
+run_forces: ! |2
+    1  2.4975440071812444e-01  2.4792701761727871e+00  1.4325644398779867e+00
+    2  4.3722176194250578e-01  4.2270920801895068e-01 -4.7047803648254372e-01
+    3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01
+    4 -3.3441758497253044e-01  2.1746063589894216e-02 -2.3341724720843662e-01
+    5 -1.7902515320967879e-01 -2.3570567001146420e-01  4.0022831379592089e-01
+    6 -2.1131663779213752e+00  1.8738175513340289e+00  1.2185758983803003e+00
+    7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00
+    8 -4.5689695827862370e-01  7.2729060242302149e-02  2.7897946190178557e+00
+    9  1.5181644796517385e-01  2.1252275080244398e-01  8.8106700117376502e-01
+   10  1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01
+   11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01
+   12  1.8849845925556798e+00  4.0051218037170749e-01 -6.6606866421666999e-01
+   13  3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02
+   14 -1.7055234529525065e-02  4.3269029062384674e-02 -3.8697701850574379e-01
+   15  1.7869578995751320e-01  3.8596685663725833e-01  5.7300850943067409e-02
+   16  1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00
+   17 -7.3877483193751703e-01  1.4523777955675660e-01  3.8371392727298597e+00
+   18  8.9747195983243683e-02  1.4449283346224664e-01 -9.6968621917516526e-02
+   19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02
+   20  1.4949572105708266e-02  1.4324580084895622e-02 -1.4930986692723782e-03
+   21 -1.8461121263224514e-01 -2.4356169781155593e-01  6.6889447440320360e-01
+   22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01
+   23  5.6011812529580063e-01  3.1907494235924094e-01 -1.5756674673910209e-01
+   24  1.9136147522334027e-01 -6.2910044529930087e-01  4.1784800880923728e-01
+   25 -5.0574657365861708e-01  6.9048712650996977e-02 -4.1281223901052716e-01
+   26  3.5337381289277175e-01  5.8004107025814688e-01  5.7416816758216777e-02
+   27  1.0755942410536246e-01 -6.9796191232134375e-01  2.3910802875620396e-01
+   28 -5.3147795503156714e-01  2.1552315291984012e-01 -3.4983801773915779e-01
+   29  4.1477974685606378e-01  4.7639437139883750e-01  1.1453806474945682e-01
+...

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

@@ -0,0 +1,88 @@
+---
+lammps_version: 21 Jul 2020
+date_generated: Sat Aug  1 14:40:56 202
+epsilon: 1e-12
+prerequisites: ! |
+  atom full
+  pair zbl
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+pair_style: zbl 6.0 8.0
+pair_coeff: ! |
+  1 1  6  6
+  2 2  7  7
+  3 3  2  2
+  4 4  8  8
+  5 5  8  8
+extract: ! ""
+natoms: 29
+init_vdwl: 7659.78864729282
+init_coul: 0
+init_stress: ! |2-
+   1.0415582590870607e+04  7.6650834162083220e+03  1.0439252856553290e+04  2.5596048044422173e+03  3.0124819851995339e+03  3.1820337888462433e+02
+init_forces: ! |2
+    1 -2.2542994003957543e+02 -5.1060098681617667e+01  4.0347857424780489e+02
+    2  3.4577083359698162e+02  3.3685520680037718e+02 -3.5822575606113577e+02
+    3  6.7803524822805150e+02  3.5041605742952918e+01 -3.5973365717787033e+02
+    4 -8.1435483737017864e+02  2.2040302503488724e+02 -5.9600496971807377e+02
+    5 -2.1098149794828873e+02 -3.3211419169403018e+02  1.0436613835448372e+03
+    6 -8.2890414951676959e+01  1.2662872377402863e+02  4.4419168854059973e+02
+    7 -3.4933561767489557e+01 -1.2862615656113786e+02 -7.5679157616565556e+02
+    8 -1.4121263369322625e+02 -1.1033902272425101e+02 -3.6118069120365419e+02
+    9  9.6548819116815508e+01  2.0268102520680853e+02  6.9609771093543122e+02
+   10  8.2081861458362894e+01  2.1490650712233170e+02  6.7445716255836055e+02
+   11 -2.7501689233760135e+02 -6.4133498620939258e+02 -8.2553901088867485e+02
+   12 -2.3615488711480938e+02 -3.7888289335691354e+02  4.2996850297343212e+02
+   13  9.8935291305371584e+02 -3.9189750474549146e+02  1.7018311700058804e+00
+   14 -3.2832071820042842e+02  9.7497535588805903e+01 -1.0618621904436229e+03
+   15  2.3055758343906216e+01  1.0120518405325419e+03  3.8891597588280223e+02
+   16  3.2227084064879330e+02 -3.2695798347441854e+02 -3.9821352740167811e+02
+   17 -1.9854909421955128e+02  1.0232019867884715e+02  6.4706977243713209e+02
+   18 -1.1566572082702035e+02 -5.0501643104534077e+02  1.7898174341428191e+03
+   19 -1.0355702113877055e+03 -6.8475355459343962e+02 -1.1421488215661611e+03
+   20  1.1567674196196679e+03  1.2055449851050330e+03 -6.6488194022913558e+02
+   21 -5.1058544802526296e+02 -6.2261629140978403e+02  1.8034429453697849e+03
+   22 -1.0303570756215665e+03 -2.8539796910931136e+02 -1.4390448865116666e+03
+   23  1.5447003640765877e+03  9.0276889248204111e+02 -3.6857689984703075e+02
+   24  3.7449672053766920e+02 -1.6372851095368626e+03  9.3992532704319444e+02
+   25 -1.3650957109281208e+03  1.2266441813281180e+02 -1.1043056560675363e+03
+   26  9.9428420996192301e+02  1.5187168737580159e+03  1.7245912236800172e+02
+   27  2.8071648439996488e+02 -1.7944615572570910e+03  6.4638439317319535e+02
+   28 -1.4822931703357754e+03  5.2788334997428888e+02 -9.7294220179957915e+02
+   29  1.1993303417258362e+03  1.2647795624653104e+03  3.2787996069407274e+02
+run_vdwl: 1597.67938098158
+run_coul: 0
+run_stress: ! |2-
+   2.2131788132852066e+03  2.2584320728186476e+03  2.7465571540710180e+03 -2.8644772512795839e+02 -1.8548106098712325e-01  3.1461651502100391e+01
+run_forces: ! |2
+    1 -3.3397827266233826e+01  9.2719545607910007e+01  1.2564487829192640e+02
+    2  7.2935903882937254e+01  9.6314224427719935e+01 -7.3446962912029434e+01
+    3 -1.3017211282527197e+02  8.2009932327349446e+01  2.3509558716835954e+01
+    4 -1.1360941255175152e+02  2.5171965717762198e+01 -6.6147621394233397e+01
+    5 -5.2699653220814930e+01 -3.7263837943923370e+01  1.1724677805654935e+02
+    6 -1.8145530220345751e+01 -9.4294775999163303e+00  8.0828014072607658e+01
+    7 -4.4188635874992706e+01 -5.4261241330323671e+01 -3.3346599907912366e+02
+    8 -2.7183677992414690e+01 -2.3268547683291182e+01  3.7324606242905666e+01
+    9  1.0606951289675619e+01  7.4914137900025480e+01  1.6151489059667983e+02
+   10 -8.4154190777535746e+01 -1.4037604345380635e+02  2.3135227572074236e+01
+   11 -4.0298192926874684e+01 -1.0434794609504070e+02 -9.0083998147218509e+01
+   12  1.3937116170542836e+02  9.4226613013197877e+01 -7.8644408408283610e+01
+   13  1.3213694350083796e+02 -3.3906965043667526e+01 -8.0092372719519851e+00
+   14  1.6151643690612822e+01  2.1088000961637619e+01 -1.3705543456388733e+02
+   15  3.3570667553727567e+01  1.2909477821460365e+02  3.6360533691970794e+01
+   16  2.0156880902174672e+02 -2.5009607151098638e+02 -1.0889674623429238e+02
+   17 -7.5809448797016898e+01  1.9040931443108217e+01  2.9609170051581680e+02
+   18  8.4136814114318614e+00 -7.1697152333493825e+00  6.7566829269964614e+01
+   19 -4.3086952586539617e+01 -2.1527634266490139e+01 -6.1527721947855987e+01
+   20  4.1990309443939729e+01  4.5473990311662398e+01 -3.0042800660705627e+01
+   21 -1.8052080726424052e+01 -2.8549862755166224e+01  7.5406885748417210e+01
+   22 -3.5594417055460326e+01 -9.5139205858225218e+00 -5.9814008330995456e+01
+   23  5.7725140267424919e+01  3.2145578672846270e+01 -2.0354406160061416e+01
+   24  2.1766991303226565e+01 -7.0004990850740526e+01  4.5951723753706908e+01
+   25 -4.9101066522934538e+01  2.0527583186968833e+01 -2.9978487509696063e+01
+   26  3.4338908953712291e+01  6.0717750996678035e+01  3.5720436041120567e+00
+   27  8.0099050107556398e+00 -7.9876654894156658e+01  2.5402516730363104e+01
+   28 -5.2671989874270409e+01  2.4309289636209993e+01 -3.5589881297164752e+01
+   29  3.9578172183424321e+01  5.1838586829000988e+01  1.3501527053568978e+01
+...

unittest/formats/test_atom_styles.cpp

@@ -33,6 +33,8 @@
 #if !defined(_FORTIFY_SOURCE) || (_FORTIFY_SOURCE == 0)
 #if defined(__INTEL_COMPILER)
 #define _do_nothing
+#elif defined(__clang__)
+#pragma clang optimize off
 #elif defined(__GNUC__)
 #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9))
 #pragma GCC optimize("no-var-tracking-assignments", "O0")