Merge pull request #4287 from akohlmey/collected-small-fixes

Collected small fixes and updates for LAMMPS and LAMMPS-GUI

doc/src/Intro_opensource.rst

@@ -34,18 +34,20 @@ choose, including for commercial purposes.
 
 (2) If you **distribute** a modified version of LAMMPS, it must remain
 open-source, meaning you are required to distribute **all** of it under
-the terms of the GPL.  You should clearly annotate such a modified code
+the terms of the GPLv2.  You should **clearly** annotate such a modified
-as a derivative version of LAMMPS.
+code as a derivative version of LAMMPS.  This is best done by changing
+the name (example: LIGGGHTS is such a modified and extended version of
+LAMMPS).
 
 (3) If you release any code that includes or uses LAMMPS source code,
-then it must also be open-sourced, meaning you distribute it under
+then it must also be open-sourced, meaning you distribute it under the
-the terms of the GPL.  You may write code that interfaces LAMMPS to
+terms of the GPLv2.  You may write code that interfaces LAMMPS to a
-a differently licensed library.  In that case the code that provides
+differently licensed library.  In that case the code that provides the
-the interface must be licensed GPL, but not necessarily that library
+interface must be licensed GPLv2, but not necessarily that library
 unless you are distributing binaries that require the library to run.
 
-(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
+(4) If you give LAMMPS files to someone else, the GPLv2 LICENSE file and
-source file headers (including the copyright and GPL notices) should
+source file headers (including the copyright and GPLv2 notices) should
 remain part of the code.
 
 

doc/src/Manual.rst

@@ -2,7 +2,12 @@
 LAMMPS Documentation (|version| version)
 ########################################
 
-**About LAMMPS and this manual**
+.. toctree::
+   :caption: About LAMMPS
+
+****************************
+About LAMMPS and this manual
+****************************
 
 LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular
 **M**\ assively **P**\ arallel **S**\ imulator.

doc/src/neigh_modify.rst

@@ -271,6 +271,8 @@ The value of the *page* setting must be at least 10x larger than the
 *one* setting.  This ensures neighbor pages are not mostly empty
 space.
 
+The *exclude group* setting is currently not compatible with dynamic groups.
+
 Related commands
 """"""""""""""""
 

doc/utils/sphinx-config/conf.py.in

@@ -90,6 +90,16 @@ def get_lammps_version():
         end_pos = line.find('"', start_pos)
         return line[start_pos:end_pos]
 
+def get_lammps_update():
+    import os
+    script_dir = os.path.dirname(os.path.realpath(__file__))
+    with open(os.path.join(LAMMPS_SOURCE_DIR, 'version.h'), 'r') as f:
+        line = f.readline()
+        line = f.readline()
+        start_pos = line.find('"')+1
+        end_pos = line.find('"', start_pos)
+        return line[start_pos:end_pos]
+
 def get_git_info():
     import subprocess,time
 
@@ -97,10 +107,10 @@ def get_git_info():
     try:
         gitinfo = subprocess.run(['git','describe'],stdout=subprocess.PIPE,stderr=subprocess.PIPE)
         if gitinfo.returncode == 0:
-            git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','')
+            git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','').replace('stable ','')
     except:
         pass
-    return git_n_date
+    return git_n_date.strip()
 
 def get_git_commit():
     import subprocess,time
@@ -290,6 +300,16 @@ rst_prolog = r"""
 
 # -- Options for LaTeX output ---------------------------------------------
 
+latex_engine = 'pdflatex'
+if (get_lammps_update() == 'Development') or (get_lammps_update() == 'Maintenance'):
+    if get_git_info() == '':
+       lammpsversion =  format("\\newcommand{\\lammpsversion}{%s %s}\n" \
+                        % (get_lammps_update(), get_lammps_version()))
+    else:
+       lammpsversion =  format("\\newcommand{\\lammpsversion}{Git: %s}\n" % (get_git_info()))
+else:
+    lammpsversion =  format("\\newcommand{\\lammpsversion}{Release %s %s}\n" \
+                        % (get_lammps_version(), get_lammps_update()))
 latex_elements = {
 # The paper size ('letterpaper' or 'a4paper').
 #'papersize': 'letterpaper',
@@ -300,6 +320,7 @@ latex_elements = {
 # Additional stuff for the LaTeX preamble.
 'preamble': r'''
 \setcounter{tocdepth}{2}
+\setcounter{part}{-1}
 \renewcommand{\sfdefault}{ptm}  % Use Times New Roman font for \textrm
 \renewcommand{\sfdefault}{phv}  % Use Helvetica font for \textsf
 \usepackage[columns=1]{idxlayout} % create index with only one column
@@ -338,6 +359,7 @@ latex_elements = {
 % Make ToC number fields wider to accommodate sections with >= 100 subsections
 %   or >= 10 subsections with >= 10 subsubsections
 \makeatletter
+% reset chapter counter for each part
 \@addtoreset{chapter}{part}
 \renewcommand*{\sphinxtableofcontentshook}{%
   \renewcommand*\l@section{\@dottedtocline{1}{1.5em}{3.1em}}
@@ -345,6 +367,38 @@ latex_elements = {
 }
 \makeatother
 ''',
+'maketitle': lammpsversion + r'''
+% customized titlepage
+{%
+  \hypersetup{pageanchor=false}% avoid duplicate destination warnings
+  \begin{titlepage}%
+    \sffamily\bfseries
+    \begingroup % for PDF information dictionary
+      \def\endgraf{ }\def\and{\& }%
+      \pdfstringdefDisableCommands{\def\\{, }}% overwrite hyperref setup
+      \hypersetup{pdfauthor={The LAMMPS Developers}, pdftitle={LAMMPS Documentation}}%
+    \endgroup
+    \noindent\rule{\textwidth}{4pt}\par
+    \begin{center}%
+      \sphinxlogo
+      \vfill
+      {\Huge LAMMPS Documentation \par}
+      \vfill
+      {\LARGE \lammpsversion \par}
+      \vfill
+      {\LARGE The LAMMPS Developers \par}
+      {\Large developers@lammps.org $^*$ \par}
+      \vfill\vfill\vfill
+      {\normalsize ${}^*$ see
+        \sphinxhref{https://www.lammps.org/authors.html}{https://www.lammps.org/authors.html}
+        for details \par}
+    \end{center}
+    \noindent\rule{\textwidth}{4pt}\par
+  \end{titlepage}%
+  \setcounter{footnote}{0}%
+  \clearpage
+}
+''',
 }
 
 # copy custom style file for tweaking index layout
@@ -364,19 +418,13 @@ latex_documents = [
 # the title page.
 latex_logo = "_static/lammps-logo-large.jpg"
 
-# For "manual" documents, if this is true, then toplevel headings are parts,
-# not chapters.
-#latex_use_parts = False
 latex_toplevel_sectioning = 'part'
+
 # If true, show page references after internal links.
 #latex_show_pagerefs = False
 
 # If true, show URL addresses after external links.
 latex_show_urls = 'no'
-# latex_show_urls = 'footnote'
-
-# Documents to append as an appendix to all manuals.
-#latex_appendices = []
 
 # If false, no module index is generated.
 latex_domain_indices = False

src/FEP/pair_morse_soft.cpp

@@ -35,7 +35,7 @@ using namespace MathSpecial;
 
 PairMorseSoft::~PairMorseSoft()
 {
-  if (allocated) { memory->destroy(lambda); }
+  if (allocated) memory->destroy(lambda);
 }
 
 /* ---------------------------------------------------------------------- */

src/group.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -20,18 +19,18 @@
 #include "domain.h"
 #include "dump.h"
 #include "error.h"
+#include "exceptions.h"
 #include "fix.h"
 #include "force.h"
 #include "input.h"
-#include "math_extra.h"
 #include "math_eigen.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "modify.h"
 #include "output.h"
 #include "region.h"
 #include "tokenizer.h"
 #include "variable.h"
-#include "exceptions.h"
 
 #include <cmath>
 #include <cstring>
@@ -93,8 +92,7 @@ void Group::assign(int narg, char **arg)
 {
   int i;
 
-  if (domain->box_exist == 0)
+  if (domain->box_exist == 0) error->all(FLERR, "Group command before simulation box is defined");
-    error->all(FLERR,"Group command before simulation box is defined");
   if (narg < 2) utils::missing_cmd_args(FLERR, "group", error);
 
   // delete the group if not being used elsewhere
@@ -122,8 +120,7 @@ void Group::assign(int narg, char **arg)
     int bits = inversemask[igroup];
     for (i = 0; i < nlocal; i++) mask[i] &= bits;
 
-    if (dynamic[igroup])
+    if (dynamic[igroup]) modify->delete_fix(std::string("GROUP_") + names[igroup]);
-      modify->delete_fix(std::string("GROUP_") + names[igroup]);
 
     delete[] names[igroup];
     names[igroup] = nullptr;
@@ -181,8 +178,7 @@ void Group::assign(int narg, char **arg)
       region->prematch();
 
       for (i = 0; i < nlocal; i++)
-        if (region->match(x[i][0],x[i][1],x[i][2]))
+        if (region->match(x[i][0], x[i][1], x[i][2])) mask[i] |= bit;
-          mask[i] |= bit;
 
       // create an empty group
 
@@ -200,9 +196,12 @@ void Group::assign(int narg, char **arg)
       if (narg < 3) utils::missing_cmd_args(FLERR, std::string("group ") + arg[1], error);
 
       int category = NONE;
-      if (strcmp(arg[1],"type") == 0) category = TYPE;
+      if (strcmp(arg[1], "type") == 0)
-      else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
+        category = TYPE;
-      else if (strcmp(arg[1],"id") == 0) category = ID;
+      else if (strcmp(arg[1], "molecule") == 0)
+        category = MOLECULE;
+      else if (strcmp(arg[1], "id") == 0)
+        category = ID;
 
       if ((category == MOLECULE) && (!atom->molecule_flag))
         error->all(FLERR, "Group molecule command requires atom attribute molecule");
@@ -213,39 +212,52 @@ void Group::assign(int narg, char **arg)
       // args = logical condition
 
       if (narg > 3 &&
-          (strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 ||
+          (strcmp(arg[2], "<") == 0 || strcmp(arg[2], ">") == 0 || strcmp(arg[2], "<=") == 0 ||
-           strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
+           strcmp(arg[2], ">=") == 0 || strcmp(arg[2], "==") == 0 || strcmp(arg[2], "!=") == 0 ||
-           strcmp(arg[2],"==") == 0 || strcmp(arg[2],"!=") == 0 ||
            strcmp(arg[2], "<>") == 0)) {
 
         int condition = -1;
-        if (strcmp(arg[2],"<") == 0) condition = LT;
+        if (strcmp(arg[2], "<") == 0)
-        else if (strcmp(arg[2],"<=") == 0) condition = LE;
+          condition = LT;
-        else if (strcmp(arg[2],">") == 0) condition = GT;
+        else if (strcmp(arg[2], "<=") == 0)
-        else if (strcmp(arg[2],">=") == 0) condition = GE;
+          condition = LE;
-        else if (strcmp(arg[2],"==") == 0) condition = EQ;
+        else if (strcmp(arg[2], ">") == 0)
-        else if (strcmp(arg[2],"!=") == 0) condition = NEQ;
+          condition = GT;
-        else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
+        else if (strcmp(arg[2], ">=") == 0)
-        else error->all(FLERR,"Illegal group command");
+          condition = GE;
+        else if (strcmp(arg[2], "==") == 0)
+          condition = EQ;
+        else if (strcmp(arg[2], "!=") == 0)
+          condition = NEQ;
+        else if (strcmp(arg[2], "<>") == 0)
+          condition = BETWEEN;
+        else
+          error->all(FLERR, "Illegal group command");
 
         tagint bound1, bound2;
         if (category == TYPE)
           bound1 = (tagint) utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp);
-        else bound1 = utils::tnumeric(FLERR, arg[3], false, lmp);
+        else
+          bound1 = utils::tnumeric(FLERR, arg[3], false, lmp);
         bound2 = -1;
 
         if (condition == BETWEEN) {
           if (narg != 5) error->all(FLERR, "Illegal group command");
           if (category == TYPE)
             bound2 = (tagint) utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp);
-          else bound2 = utils::tnumeric(FLERR, arg[4], false, lmp);
+          else
-        } else if (narg != 4) error->all(FLERR,"Illegal group command");
+            bound2 = utils::tnumeric(FLERR, arg[4], false, lmp);
+        } else if (narg != 4)
+          error->all(FLERR, "Illegal group command");
 
         int *attribute = nullptr;
         tagint *tattribute = nullptr;
-        if (category == TYPE) attribute = atom->type;
+        if (category == TYPE)
-        else if (category == MOLECULE) tattribute = atom->molecule;
+          attribute = atom->type;
-        else if (category == ID) tattribute = atom->tag;
+        else if (category == MOLECULE)
+          tattribute = atom->molecule;
+        else if (category == ID)
+          tattribute = atom->tag;
 
         // add to group if meets condition
 
@@ -270,8 +282,7 @@ void Group::assign(int narg, char **arg)
               if (attribute[i] != bound1) mask[i] |= bit;
           } else if (condition == BETWEEN) {
             for (i = 0; i < nlocal; i++)
-              if (attribute[i] >= bound1 && attribute[i] <= bound2)
+              if (attribute[i] >= bound1 && attribute[i] <= bound2) mask[i] |= bit;
-                mask[i] |= bit;
           }
         } else {
           if (condition == LT) {
@@ -294,8 +305,7 @@ void Group::assign(int narg, char **arg)
               if (tattribute[i] != bound1) mask[i] |= bit;
           } else if (condition == BETWEEN) {
             for (i = 0; i < nlocal; i++)
-              if (tattribute[i] >= bound1 && tattribute[i] <= bound2)
+              if (tattribute[i] >= bound1 && tattribute[i] <= bound2) mask[i] |= bit;
-                mask[i] |= bit;
           }
         }
 
@@ -304,9 +314,12 @@ void Group::assign(int narg, char **arg)
       } else {
         int *attribute = nullptr;
         tagint *tattribute = nullptr;
-        if (category == TYPE) attribute = atom->type;
+        if (category == TYPE)
-        else if (category == MOLECULE) tattribute = atom->molecule;
+          attribute = atom->type;
-        else if (category == ID) tattribute = atom->tag;
+        else if (category == MOLECULE)
+          tattribute = atom->molecule;
+        else if (category == ID)
+          tattribute = atom->tag;
 
         char *typestr = nullptr;
         tagint start, stop, delta;
@@ -329,12 +342,12 @@ void Group::assign(int narg, char **arg)
               } else if (utils::strmatch(arg[iarg], "^-?\\d+:-?\\d+:\\d+$")) {
                 stop = values.next_tagint();
                 delta = values.next_tagint();
-              } else throw TokenizerException("Syntax error","");
+              } else
+                throw TokenizerException("Syntax error", "");
             } catch (TokenizerException &e) {
               error->all(FLERR, "Incorrect range string '{}': {}", arg[iarg], e.what());
             }
-            if (delta < 1)
+            if (delta < 1) error->all(FLERR, "Illegal range increment value");
-              error->all(FLERR,"Illegal range increment value");
           }
 
           // add to group if attribute matches value or sequence
@@ -342,11 +355,13 @@ void Group::assign(int narg, char **arg)
           if (attribute) {
             for (i = 0; i < nlocal; i++)
               if (attribute[i] >= start && attribute[i] <= stop &&
-                  (attribute[i]-start) % delta == 0) mask[i] |= bit;
+                  (attribute[i] - start) % delta == 0)
+                mask[i] |= bit;
           } else {
             for (i = 0; i < nlocal; i++)
               if (tattribute[i] >= start && tattribute[i] <= stop &&
-                  (tattribute[i]-start) % delta == 0) mask[i] |= bit;
+                  (tattribute[i] - start) % delta == 0)
+                mask[i] |= bit;
           }
         }
 
@@ -388,7 +403,8 @@ void Group::assign(int narg, char **arg)
 
         add_molecules(igroup, bit);
 
-      } else error->all(FLERR,"Unknown group include keyword {}",arg[2]);
+      } else
+        error->all(FLERR, "Unknown group include keyword {}", arg[2]);
 
       // style = subtract
 
@@ -465,8 +481,7 @@ void Group::assign(int narg, char **arg)
       for (int iarg = 2; iarg < narg; iarg++) {
         jgroup = find(arg[iarg]);
         if (jgroup == -1) error->all(FLERR, "Group ID {} does not exist", arg[iarg]);
-        if (dynamic[jgroup])
+        if (dynamic[jgroup]) error->all(FLERR, "Cannot intersect groups using a dynamic group");
-          error->all(FLERR,"Cannot intersect groups using a dynamic group");
         list[iarg - 2] = jgroup;
       }
 
@@ -489,16 +504,14 @@ void Group::assign(int narg, char **arg)
     } else if (strcmp(arg[1], "dynamic") == 0) {
 
       if (narg < 4) error->all(FLERR, "Illegal group command");
-      if (strcmp(arg[0],arg[2]) == 0)
+      if (strcmp(arg[0], arg[2]) == 0) error->all(FLERR, "Group dynamic cannot reference itself");
-        error->all(FLERR,"Group dynamic cannot reference itself");
       if (find(arg[2]) < 0)
         error->all(FLERR, "Group dynamic parent group {} does not exist", arg[2]);
       if (igroup == 0) error->all(FLERR, "Group all cannot be made dynamic");
 
       // if group is already dynamic, delete existing FixGroup
 
-      if (dynamic[igroup])
+      if (dynamic[igroup]) modify->delete_fix(std::string("GROUP_") + names[igroup]);
-        modify->delete_fix(std::string("GROUP_") + names[igroup]);
 
       dynamic[igroup] = 1;
 
@@ -514,14 +527,14 @@ void Group::assign(int narg, char **arg)
 
       if (narg != 2) error->all(FLERR, "Illegal group static command");
 
-      if (dynamic[igroup])
+      if (dynamic[igroup]) modify->delete_fix(std::string("GROUP_") + names[igroup]);
-        modify->delete_fix(std::string("GROUP_") + names[igroup]);
 
       dynamic[igroup] = 0;
 
       // not a valid group style
 
-    } else error->all(FLERR,"Unknown group command keyword: {}",arg[1]);
+    } else
+      error->all(FLERR, "Unknown group command keyword: {}", arg[1]);
 
   } catch (LAMMPSException &e) {
     // undo created group in case of an error
@@ -537,7 +550,8 @@ void Group::assign(int narg, char **arg)
 
   int n;
   n = 0;
-  for (i = 0; i < nlocal; i++) if (mask[i] & bit) n++;
+  for (i = 0; i < nlocal; i++)
+    if (mask[i] & bit) n++;
 
   double rlocal = n;
   double all;
@@ -560,9 +574,7 @@ void Group::assign(const std::string &groupcmd)
   auto args = utils::split_words(groupcmd);
   std::vector<char *> newarg(args.size());
   int i = 0;
-  for (const auto &arg : args) {
+  for (const auto &arg : args) { newarg[i++] = (char *) arg.c_str(); }
-    newarg[i++] = (char *)arg.c_str();
-  }
   assign(args.size(), newarg.data());
 }
 
@@ -715,8 +727,10 @@ void Group::write_restart(FILE *fp)
   int n;
   int count = 0;
   for (int i = 0; i < MAX_GROUP; i++) {
-    if (names[i]) n = strlen(names[i]) + 1;
+    if (names[i])
-    else n = 0;
+      n = strlen(names[i]) + 1;
+    else
+      n = 0;
     fwrite(&n, sizeof(int), 1, fp);
     if (n) {
       fwrite(names[i], sizeof(char), n, fp);
@@ -759,7 +773,8 @@ void Group::read_restart(FILE *fp)
       if (me == 0) utils::sfread(FLERR, names[i], sizeof(char), n, fp, nullptr, error);
       MPI_Bcast(names[i], n, MPI_CHAR, 0, world);
       count++;
-    } else names[i] = nullptr;
+    } else
+      names[i] = nullptr;
   }
 }
 
@@ -874,12 +889,10 @@ double Group::mass(int igroup, Region *region)
 
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
+      if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) one += rmass[i];
-        one += rmass[i];
   } else {
     for (int i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
+      if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) one += mass[type[i]];
-        one += mass[type[i]];
   }
 
   double all;
@@ -924,8 +937,7 @@ double Group::charge(int igroup, Region *region)
 
   double qone = 0.0;
   for (int i = 0; i < nlocal; i++)
-    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
+    if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) qone += q[i];
-      qone += q[i];
 
   double qall;
   MPI_Allreduce(&qone, &qall, 1, MPI_DOUBLE, MPI_SUM, world);
@@ -1292,13 +1304,11 @@ double Group::ke(int igroup)
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+        one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i];
-          rmass[i];
   } else {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+        one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]];
-          mass[type[i]];
   }
 
   double all;
@@ -1329,13 +1339,11 @@ double Group::ke(int igroup, Region *region)
   if (rmass) {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2]))
-        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+        one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i];
-          rmass[i];
   } else {
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2]))
-        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
+        one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]];
-          mass[type[i]];
   }
 
   double all;
@@ -1372,8 +1380,10 @@ double Group::gyration(int igroup, double masstotal, double *cm)
       dx = unwrap[0] - cm[0];
       dy = unwrap[1] - cm[1];
       dz = unwrap[2] - cm[2];
-      if (rmass) massone = rmass[i];
+      if (rmass)
-      else massone = mass[type[i]];
+        massone = rmass[i];
+      else
+        massone = mass[type[i]];
       rg += (dx * dx + dy * dy + dz * dz) * massone;
     }
   double rg_all;
@@ -1412,8 +1422,10 @@ double Group::gyration(int igroup, double masstotal, double *cm, Region *region)
       dx = unwrap[0] - cm[0];
       dy = unwrap[1] - cm[1];
       dz = unwrap[2] - cm[2];
-      if (rmass) massone = rmass[i];
+      if (rmass)
-      else massone = mass[type[i]];
+        massone = rmass[i];
+      else
+        massone = mass[type[i]];
       rg += (dx * dx + dy * dy + dz * dz) * massone;
     }
   double rg_all;
@@ -1454,8 +1466,10 @@ void Group::angmom(int igroup, double *cm, double *lmom)
       dx = unwrap[0] - cm[0];
       dy = unwrap[1] - cm[1];
       dz = unwrap[2] - cm[2];
-      if (rmass) massone = rmass[i];
+      if (rmass)
-      else massone = mass[type[i]];
+        massone = rmass[i];
+      else
+        massone = mass[type[i]];
       p[0] += massone * (dy * v[i][2] - dz * v[i][1]);
       p[1] += massone * (dz * v[i][0] - dx * v[i][2]);
       p[2] += massone * (dx * v[i][1] - dy * v[i][0]);
@@ -1496,8 +1510,10 @@ void Group::angmom(int igroup, double *cm, double *lmom, Region *region)
       dx = unwrap[0] - cm[0];
       dy = unwrap[1] - cm[1];
       dz = unwrap[2] - cm[2];
-      if (rmass) massone = rmass[i];
+      if (rmass)
-      else massone = mass[type[i]];
+        massone = rmass[i];
+      else
+        massone = mass[type[i]];
       p[0] += massone * (dy * v[i][2] - dz * v[i][1]);
       p[1] += massone * (dz * v[i][0] - dx * v[i][2]);
       p[2] += massone * (dx * v[i][1] - dy * v[i][0]);
@@ -1603,8 +1619,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3])
 
   double ione[3][3];
   for (i = 0; i < 3; i++)
-    for (j = 0; j < 3; j++)
+    for (j = 0; j < 3; j++) ione[i][j] = 0.0;
-      ione[i][j] = 0.0;
 
   for (i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
@@ -1612,8 +1627,10 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3])
       dx = unwrap[0] - cm[0];
       dy = unwrap[1] - cm[1];
       dz = unwrap[2] - cm[2];
-      if (rmass) massone = rmass[i];
+      if (rmass)
-      else massone = mass[type[i]];
+        massone = rmass[i];
+      else
+        massone = mass[type[i]];
       ione[0][0] += massone * (dy * dy + dz * dz);
       ione[1][1] += massone * (dx * dx + dz * dz);
       ione[2][2] += massone * (dx * dx + dy * dy);
@@ -1653,8 +1670,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], Region *region
 
   double ione[3][3];
   for (i = 0; i < 3; i++)
-    for (j = 0; j < 3; j++)
+    for (j = 0; j < 3; j++) ione[i][j] = 0.0;
-      ione[i][j] = 0.0;
 
   for (i = 0; i < nlocal; i++)
     if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) {
@@ -1662,8 +1678,10 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], Region *region
       dx = unwrap[0] - cm[0];
       dy = unwrap[1] - cm[1];
       dz = unwrap[2] - cm[2];
-      if (rmass) massone = rmass[i];
+      if (rmass)
-      else massone = mass[type[i]];
+        massone = rmass[i];
+      else
+        massone = mass[type[i]];
       ione[0][0] += massone * (dy * dy + dz * dz);
       ione[1][1] += massone * (dx * dx + dz * dz);
       ione[2][2] += massone * (dx * dx + dy * dy);
@@ -1693,8 +1711,7 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
       inertia[0][1] * inertia[1][2] * inertia[2][0] +
       inertia[0][2] * inertia[1][0] * inertia[2][1] -
       inertia[0][0] * inertia[1][2] * inertia[2][1] -
-    inertia[0][1]*inertia[1][0]*inertia[2][2] -
+      inertia[0][1] * inertia[1][0] * inertia[2][2] - inertia[2][0] * inertia[1][1] * inertia[0][2];
-    inertia[2][0]*inertia[1][1]*inertia[0][2];
 
   // non-singular I matrix
   // use L = Iw, inverting I to solve for w
@@ -1703,31 +1720,23 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
   if (determinant > EPSILON) {
 
     inverse[0][0] = inertia[1][1] * inertia[2][2] - inertia[1][2] * inertia[2][1];
-    inverse[0][1] = -(inertia[0][1]*inertia[2][2] -
+    inverse[0][1] = -(inertia[0][1] * inertia[2][2] - inertia[0][2] * inertia[2][1]);
-                      inertia[0][2]*inertia[2][1]);
     inverse[0][2] = inertia[0][1] * inertia[1][2] - inertia[0][2] * inertia[1][1];
 
-    inverse[1][0] = -(inertia[1][0]*inertia[2][2] -
+    inverse[1][0] = -(inertia[1][0] * inertia[2][2] - inertia[1][2] * inertia[2][0]);
-                      inertia[1][2]*inertia[2][0]);
     inverse[1][1] = inertia[0][0] * inertia[2][2] - inertia[0][2] * inertia[2][0];
-    inverse[1][2] = -(inertia[0][0]*inertia[1][2] -
+    inverse[1][2] = -(inertia[0][0] * inertia[1][2] - inertia[0][2] * inertia[1][0]);
-                      inertia[0][2]*inertia[1][0]);
 
     inverse[2][0] = inertia[1][0] * inertia[2][1] - inertia[1][1] * inertia[2][0];
-    inverse[2][1] = -(inertia[0][0]*inertia[2][1] -
+    inverse[2][1] = -(inertia[0][0] * inertia[2][1] - inertia[0][1] * inertia[2][0]);
-                      inertia[0][1]*inertia[2][0]);
     inverse[2][2] = inertia[0][0] * inertia[1][1] - inertia[0][1] * inertia[1][0];
 
     for (int i = 0; i < 3; i++)
-      for (int j = 0; j < 3; j++)
+      for (int j = 0; j < 3; j++) inverse[i][j] /= determinant;
-        inverse[i][j] /= determinant;
 
-    w[0] = inverse[0][0]*angmom[0] + inverse[0][1]*angmom[1] +
+    w[0] = inverse[0][0] * angmom[0] + inverse[0][1] * angmom[1] + inverse[0][2] * angmom[2];
-      inverse[0][2]*angmom[2];
+    w[1] = inverse[1][0] * angmom[0] + inverse[1][1] * angmom[1] + inverse[1][2] * angmom[2];
-    w[1] = inverse[1][0]*angmom[0] + inverse[1][1]*angmom[1] +
+    w[2] = inverse[2][0] * angmom[0] + inverse[2][1] * angmom[1] + inverse[2][2] * angmom[2];
-      inverse[1][2]*angmom[2];
-    w[2] = inverse[2][0]*angmom[0] + inverse[2][1]*angmom[1] +
-      inverse[2][2]*angmom[2];
 
     // handle (nearly) singular I matrix
     // typically due to 2-atom group or linear molecule

src/molecule.cpp

@@ -2059,6 +2059,7 @@ void Molecule::deallocate()
   memory->destroy(type);
   memory->destroy(molecule);
   memory->destroy(q);
+  memory->destroy(mu);
   memory->destroy(radius);
   memory->destroy(rmass);
 

src/neighbor.cpp

@@ -2722,6 +2722,8 @@ void Neighbor::modify_params(int narg, char **arg)
           error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]);
         if (ex2_group[nex_group] == -1)
           error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]);
+        if (group->dynamic[ex1_group[nex_group]] || group->dynamic[ex2_group[nex_group]])
+          error->all(FLERR, "Neigh_modify exclude group is not compatible with dynamic groups");
         nex_group++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 ||

src/output.cpp

@@ -77,7 +77,7 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
   ndump = 0;
   max_dump = 0;
   any_time_dumps = 0;
-  next_dump_any = next_time_dump_any = MAXBIGINT;
+  next_thermo = next_restart = next_dump_any = next_time_dump_any = MAXBIGINT;
   mode_dump = nullptr;
   every_dump = nullptr;
   every_time_dump = nullptr;

src/pair_hybrid_scaled.cpp

@@ -254,6 +254,7 @@ void PairHybridScaled::settings(int narg, char **arg)
       delete[] special_coul[m];
     }
     delete[] styles;
+    delete[] cutmax_style;
     delete[] keywords;
     delete[] multiple;
     delete[] special_lj;

src/text_file_reader.cpp

@@ -48,6 +48,7 @@ TextFileReader::TextFileReader(const std::string &filename, const std::string &f
   fp = fopen(filename.c_str(), "r");
 
   if (fp == nullptr) {
+    delete[] line;
     throw FileReaderException(
         fmt::format("cannot open {} file {}: {}", filetype, filename, utils::getsyserror()));
   }
@@ -74,14 +75,21 @@ TextFileReader::TextFileReader(FILE *fp, std::string filetype) :
     filetype(std::move(filetype)), closefp(false), line(nullptr), fp(fp), ignore_comments(true)
 {
   set_bufsize(1024);
-  if (fp == nullptr) throw FileReaderException("Invalid file descriptor");
+  if (fp == nullptr) {
+    delete[] line;
+    line = nullptr;
+    throw FileReaderException("Invalid file descriptor");
+  }
 }
 
 /** Closes the file */
 
 TextFileReader::~TextFileReader()
 {
-  if (closefp) fclose(fp);
+  if (closefp) {
+    if (fp) fclose(fp);
+    fp = nullptr;
+  }
   delete[] line;
 }
 
@@ -90,6 +98,12 @@ TextFileReader::~TextFileReader()
 void TextFileReader::set_bufsize(int newsize)
 {
   if (newsize < 100) {
+    delete[] line;
+    line = nullptr;
+    if (closefp) {
+      fclose(fp);
+      fp = nullptr;
+    }
     throw FileReaderException(
         fmt::format("line buffer size {} for {} file too small, must be > 100", newsize, filetype));
   }
@@ -109,9 +123,16 @@ void TextFileReader::rewind()
 
 void TextFileReader::skip_line()
 {
+  if (!line) return;
   char *ptr = fgets(line, bufsize, fp);
   if (ptr == nullptr) {
     // EOF
+    delete[] line;
+    line = nullptr;
+    if (closefp) {
+      fclose(fp);
+      fp = nullptr;
+    }
     throw EOFException(fmt::format("Missing line in {} file!", filetype));
   }
 }
@@ -136,6 +157,7 @@ char *TextFileReader::next_line(int nparams)
   int n = 0;
   int nwords = 0;
 
+  if (!line) return nullptr;
   char *ptr = fgets(line, bufsize, fp);
 
   if (ptr == nullptr) {

tools/lammps-gui/chartviewer.cpp

@@ -18,7 +18,6 @@
 #include <QAction>
 #include <QApplication>
 #include <QChart>
-#include <QCheckBox>
 #include <QCloseEvent>
 #include <QComboBox>
 #include <QEvent>
@@ -57,17 +56,23 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     auto *dummy = new QPushButton(QIcon(), "");
     dummy->hide();
 
-    smooth = new QCheckBox("Show smooth graph");
+    do_raw    = true;
-    smooth->setCheckState(Qt::Unchecked);
+    do_smooth = true;
+    smooth    = new QComboBox;
+    smooth->addItem("Raw");
+    smooth->addItem("Smooth");
+    smooth->addItem("Both");
+    smooth->setCurrentIndex(2);
+    smooth->show();
     window = new QSpinBox;
-    window->setRange(5, 100);
+    window->setRange(5, 999);
     window->setValue(10);
-    window->setEnabled(false);
+    window->setEnabled(true);
     window->setToolTip("Smoothing Window Size");
     order = new QSpinBox;
-    order->setRange(1, 10);
+    order->setRange(1, 20);
     order->setValue(4);
-    order->setEnabled(false);
+    order->setEnabled(true);
     order->setToolTip("Smoothing Order");
 
     auto *normal = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), "");
@@ -78,12 +83,12 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum));
     top->addWidget(dummy);
     top->addWidget(smooth);
+    top->addWidget(new QLabel(" Smooth:"));
     top->addWidget(window);
     top->addWidget(order);
     top->addWidget(new QLabel(" "));
     top->addWidget(normal);
-    top->addWidget(new QLabel("   "));
+    top->addWidget(new QLabel(" Data:"));
-    top->addWidget(new QLabel("Select data:"));
     top->addWidget(columns);
     saveAsAct = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs);
     saveAsAct->setIcon(QIcon(":/icons/document-save-as.png"));
@@ -107,7 +112,7 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
     layout->addLayout(top);
     setLayout(layout);
 
-    connect(smooth, &QPushButton::released, this, &ChartWindow::update_smooth);
+    connect(smooth, SIGNAL(currentIndexChanged(int)), this, SLOT(select_smooth(int)));
     connect(window, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth);
     connect(order, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth);
     connect(window, QOverload<int>::of(&QSpinBox::valueChanged), this, &ChartWindow::update_smooth);
@@ -174,8 +179,11 @@ void ChartWindow::quit()
 
 void ChartWindow::reset_zoom()
 {
-    int choice = columns->currentData().toInt() - 1;
+    int choice = columns->currentData().toInt();
-    if ((choice >= 0) && (choice < charts.size())) charts[choice]->reset_zoom();
+    if ((choice >= 0) && (choice < charts.size())) {
+        charts[choice]->update_smooth();
+        charts[choice]->reset_zoom();
+    }
 }
 
 void ChartWindow::stop_run()
@@ -186,17 +194,35 @@ void ChartWindow::stop_run()
     if (main) main->stop_run();
 }
 
-void ChartWindow::update_smooth()
+void ChartWindow::select_smooth(int)
 {
-    bool do_smooth = smooth->isChecked();
+    switch (smooth->currentIndex()) {
+        case 0:
+            do_raw    = true;
+            do_smooth = false;
+            break;
+        case 1:
+            do_raw    = false;
+            do_smooth = true;
+            break;
+        case 2: // fallthrough
+        default:
+            do_raw    = true;
+            do_smooth = true;
+            break;
+    }
     window->setEnabled(do_smooth);
     order->setEnabled(do_smooth);
+    update_smooth();
+}
 
+void ChartWindow::update_smooth()
+{
     int wval = window->value();
     int oval = order->value();
 
     for (auto &c : charts)
-        c->smooth_param(do_smooth, wval, oval);
+        c->smooth_param(do_raw, do_smooth, wval, oval);
 }
 
 void ChartWindow::saveAs()
@@ -358,14 +384,11 @@ bool ChartWindow::eventFilter(QObject *watched, QEvent *event)
 ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
     QChartView(parent), last_step(-1), index(_index), window(10), order(4), chart(new QChart),
     series(new QLineSeries), smooth(nullptr), xaxis(new QValueAxis), yaxis(new QValueAxis),
-    do_smooth(false)
+    do_raw(true), do_smooth(true)
 {
     chart->legend()->hide();
     chart->addAxis(xaxis, Qt::AlignBottom);
     chart->addAxis(yaxis, Qt::AlignLeft);
-    chart->addSeries(series);
-    series->attachAxis(xaxis);
-    series->attachAxis(yaxis);
     xaxis->setTitleText("Time step");
     xaxis->setTickCount(5);
     xaxis->setLabelFormat("%d");
@@ -379,6 +402,7 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
     setChart(chart);
     setRubberBand(QChartView::RectangleRubberBand);
     last_update = QTime::currentTime();
+    update_smooth();
 }
 
 /* -------------------------------------------------------------------- */
@@ -425,8 +449,8 @@ void ChartViewer::add_data(int step, double data)
         // update the chart display only after at least updchart milliseconds have passed
         if (last_update.msecsTo(QTime::currentTime()) > settings.value("updchart", "500").toInt()) {
             last_update = QTime::currentTime();
-            reset_zoom();
             update_smooth();
+            reset_zoom();
         }
     }
 }
@@ -489,8 +513,12 @@ void ChartViewer::reset_zoom()
 
 /* -------------------------------------------------------------------- */
 
-void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order)
+void ChartViewer::smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order)
 {
+    // turn off raw plot
+    if (!_do_raw) {
+        if (do_raw) chart->removeSeries(series);
+    }
     // turn off smooth plot
     if (!_do_smooth) {
         if (smooth) {
@@ -499,6 +527,7 @@ void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order)
             smooth = nullptr;
         }
     }
+    do_raw    = _do_raw;
     do_smooth = _do_smooth;
     window    = _window;
     order     = _order;
@@ -513,10 +542,22 @@ static QList<QPointF> calc_sgsmooth(const QList<QPointF> &input, const int windo
 
 void ChartViewer::update_smooth()
 {
+    auto allseries = chart->series();
+    if (do_raw) {
+        // add raw data if not in chart
+        if (!allseries.contains(series)) {
+            series->setPen(QPen(QBrush(QColor(100, 150, 255)), 3, Qt::SolidLine, Qt::RoundCap));
+            chart->addSeries(series);
+            series->attachAxis(xaxis);
+            series->attachAxis(yaxis);
+        }
+    }
+
     if (do_smooth) {
         if (series->count() > (2 * window)) {
             if (!smooth) {
                 smooth = new QLineSeries;
+                smooth->setPen(QPen(QBrush(QColor(255, 125, 125)), 3, Qt::SolidLine, Qt::RoundCap));
                 chart->addSeries(smooth);
                 smooth->attachAxis(xaxis);
                 smooth->attachAxis(yaxis);

tools/lammps-gui/chartviewer.h

@@ -25,7 +25,6 @@ class QCloseEvent;
 class QEvent;
 class QMenuBar;
 class QMenu;
-class QCheckBox;
 class QSpinBox;
 namespace QtCharts {
 class ChartViewer;
@@ -51,6 +50,7 @@ private slots:
     void quit();
     void reset_zoom();
     void stop_run();
+    void select_smooth(int selection);
     void update_smooth();
 
     void saveAs();
@@ -65,12 +65,13 @@ protected:
     bool eventFilter(QObject *watched, QEvent *event) override;
 
 private:
+    bool do_raw, do_smooth;
     QMenuBar *menu;
     QMenu *file;
     QComboBox *columns;
     QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct;
     QAction *closeAct, *stopAct, *quitAct;
-    QCheckBox *smooth;
+    QComboBox *smooth;
     QSpinBox *window, *order;
 
     QString filename;
@@ -94,7 +95,7 @@ public:
 
     void add_data(int step, double data);
     void reset_zoom();
-    void smooth_param(bool _do_smooth, int _window, int _order);
+    void smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order);
     void update_smooth();
 
     int get_index() const { return index; };
@@ -111,7 +112,7 @@ private:
     QValueAxis *xaxis;
     QValueAxis *yaxis;
     QTime last_update;
-    bool do_smooth;
+    bool do_raw, do_smooth;
 };
 } // namespace QtCharts
 #endif

tools/lammps-gui/imageviewer.cpp

@@ -133,7 +133,7 @@ static int get_pte_from_mass(double mass)
 
 static const QString blank(" ");
 
-ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, QWidget *parent) :
+ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
     QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea),
     saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr),
     normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false),

tools/lammps-gui/imageviewer.h

@@ -34,8 +34,7 @@ class ImageViewer : public QDialog {
     Q_OBJECT
 
 public:
-    explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "",
+    explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent = nullptr);
-                         QWidget *parent = nullptr);
 
 private slots:
     void saveAs();

tools/lammps-gui/lammpsgui.cpp

@@ -823,8 +823,7 @@ void LammpsGui::inspect_file(const QString &fileName)
             dataviewer->show();
             ilist->data = dataviewer;
             QFile(infodata).remove();
-            auto *inspect_image = new ImageViewer(
+            auto *inspect_image = new ImageViewer(fileName, &lammps);
-                fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName));
             inspect_image->setFont(font());
             inspect_image->show();
             ilist->image = inspect_image;

unittest/c-library/test_library_open.cpp

@@ -256,4 +256,5 @@ TEST(lammps_open_no_mpi, lammps_error)
     lammps_error(handle, 0, "test_warning");
     output = ::testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, HasSubstr("WARNING: test_warning"));
+    lammps_close(handle);
 }

unittest/commands/test_groups.cpp

@@ -229,6 +229,7 @@ TEST_F(GroupTest, SelectRestart)
                  command("group five subtract all half xxx"););
     TEST_FAILURE(".*ERROR: Group ID xxx does not exist.*",
                  command("group five intersect half top xxx"););
+    delete[] flags;
 }
 
 TEST_F(GroupTest, Molecular)

unittest/formats/test_file_operations.cpp

@@ -232,6 +232,7 @@ TEST_F(FileOperationsTest, read_lines_from_file)
     rv = utils::read_lines_from_file(fp, 2, MAX_BUF_SIZE / 2, buf, me, world);
     ASSERT_EQ(rv, 1);
     delete[] buf;
+    if (me == 0) fclose(fp);
 }
 
 TEST_F(FileOperationsTest, logmesg)

unittest/formats/test_text_file_reader.cpp

@@ -87,6 +87,16 @@ TEST_F(TextFileReaderTest, nofp)
     ASSERT_THROW({ TextFileReader reader(nullptr, "test"); }, FileReaderException);
 }
 
+TEST_F(TextFileReaderTest, buffer)
+{
+    test_files();
+    auto *reader = new TextFileReader("text_reader_two.file", "test");
+    reader->set_bufsize(4096);
+    auto *line   = reader->next_line();
+    ASSERT_THROW({ reader->set_bufsize(20); }, FileReaderException);
+    delete reader;
+}
+
 TEST_F(TextFileReaderTest, usefp)
 {
     test_files();

unittest/fortran/wrap_get_thermo.cpp

@@ -85,10 +85,19 @@ TEST_F(LAMMPS_thermo, last_thermo)
     f_lammps_last_thermo_setup();
     EXPECT_EQ(f_lammps_last_thermo_step(), 15);
     EXPECT_EQ(f_lammps_last_thermo_num(), 6);
-    EXPECT_STREQ(f_lammps_last_thermo_string(1), "Step");
+    char *thermostr;
-    EXPECT_STREQ(f_lammps_last_thermo_string(2), "Temp");
+    thermostr = (char *)f_lammps_last_thermo_string(1);
-    EXPECT_STREQ(f_lammps_last_thermo_string(3), "E_pair");
+    EXPECT_STREQ(thermostr, "Step");
-    EXPECT_STREQ(f_lammps_last_thermo_string(6), "Press");
+    free(thermostr);
+    thermostr = (char *)f_lammps_last_thermo_string(2);
+    EXPECT_STREQ(thermostr, "Temp");
+    free(thermostr);
+    thermostr = (char *)f_lammps_last_thermo_string(3);
+    EXPECT_STREQ(thermostr, "E_pair");
+    free(thermostr);
+    thermostr = (char *)f_lammps_last_thermo_string(6);
+    EXPECT_STREQ(thermostr, "Press");
+    free(thermostr);
 #if defined(LAMMPS_SMALLSMALL)
     EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT);
 #else