Merge pull request #3988 from akohlmey/collected-small-changes

Collected small changes and fixes

.github/workflows/coverity.yml

@@ -59,16 +59,13 @@ jobs:
         -D BUILD_SHARED_LIBS=on \
         -D LAMMPS_SIZES=SMALLBIG \
         -D LAMMPS_EXCEPTIONS=off \
-        -D PKG_MESSAGE=on \
-        -D PKG_MPIIO=on \
         -D PKG_ATC=on \
         -D PKG_AWPMD=on \
-        -D PKG_BOCS=on \
-        -D PKG_EFF=on \
         -D PKG_H5MD=on \
         -D PKG_INTEL=on \
         -D PKG_LATBOLTZ=on \
         -D PKG_MANIFOLD=on \
+        -D PKG_MDI=on \
         -D PKG_MGPT=on \
         -D PKG_ML-PACE=on \
         -D PKG_ML-RANN=on \
@@ -77,7 +74,6 @@ jobs:
         -D PKG_PTM=on \
         -D PKG_QTB=on \
         -D PKG_SMTBQ=on \
-        -D PKG_TALLY=on \
         ../cmake
 
     - name: Run Coverity Scan

cmake/presets/kokkos-cuda.cmake

@@ -6,6 +6,8 @@ set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
 set(Kokkos_ENABLE_CUDA   ON CACHE BOOL "" FORCE)
 set(Kokkos_ARCH_PASCAL60 ON CACHE BOOL "" FORCE)
 set(BUILD_OMP ON CACHE BOOL "" FORCE)
+get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE)
+set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE)
 
 # hide deprecation warnings temporarily for stable release
 set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE)

doc/src/Developer_unittest.rst

@@ -180,19 +180,11 @@ discarded but by setting the verbose flag (via setting the ``TEST_ARGS``
 environment variable, ``TEST_ARGS=-v``) it can be printed and used to
 understand why tests fail unexpectedly.
 
-Another complexity of these tests stems from the need to capture
-situations where LAMMPS will stop with an error, i.e. handle so-called
-"death tests".  Here the LAMMPS code will operate differently depending
-on whether it was configured to throw C++ exceptions on errors or call
-either ``exit()`` or ``MPI_Abort()``.  In the latter case, the test code
-also needs to detect whether LAMMPS was compiled with the OpenMPI
-library, as OpenMPI is **only** compatible the death test options of the
-GoogleTest library when C++ exceptions are enabled; otherwise those
-"death tests" must be skipped to avoid reporting bogus failures.  The
-specifics of this step are implemented in the ``TEST_FAILURE()``
-macro. These tests operate by capturing the screen output when executing
-the failing command and then comparing that with a provided regular
-expression string pattern.  Example:
+The specifics of so-called "death tests", i.e. conditions where LAMMPS
+should fail and throw an exception, are implemented in the
+``TEST_FAILURE()`` macro. These tests operate by capturing the screen
+output when executing the failing command and then comparing that with a
+provided regular expression string pattern.  Example:
 
 .. code-block:: c++
 

doc/src/Fortran.rst

@@ -3038,14 +3038,6 @@ Procedures Bound to the :f:type:`lammps` Derived Type
    This function can be used to query if an error inside of LAMMPS
    has thrown a :ref:`C++ exception <exceptions>`.
 
-   .. note::
-
-      This function will always report "no error" when the LAMMPS library
-      has been compiled without ``-DLAMMPS_EXCEPTIONS``, which turns fatal
-      errors aborting LAMMPS into C++ exceptions. You can use the library
-      function :cpp:func:`lammps_config_has_exceptions` to check if this is
-      the case.
-
    :to: :cpp:func:`lammps_has_error`
    :r has_error: ``.TRUE.`` if there is an error.
    :rtype has_error: logical
@@ -3068,13 +3060,6 @@ Procedures Bound to the :f:type:`lammps` Derived Type
    would happen only in a single MPI rank and thus may not be recoverable, as
    other MPI ranks may be waiting on the failing MPI rank(s) to send messages.
 
-   .. note::
-
-      This function will do nothing when the LAMMPS library has been
-      compiled without ``-DLAMMPS_EXCEPTIONS``, which turns errors aborting
-      LAMMPS into C++ exceptions.  You can use the function
-      :f:func:`config_has_exceptions` to check whether this is the case.
-
    :p character(len=\*) buffer: string buffer to copy the error message into
    :o integer(c_int) status [optional]: 1 when all ranks had the error,
     2 on a single-rank error.

doc/src/Library.rst

@@ -80,13 +80,15 @@ run LAMMPS in serial mode.
    :class: note
 
    If the LAMMPS executable encounters an error condition, it will abort
-   after printing an error message. For a library interface this is
-   usually not desirable.  Thus LAMMPS can be compiled to to :ref:`throw
-   a C++ exception <exceptions>` instead.  If enabled, the library
-   functions will catch those exceptions and return.  The error status
-   :cpp:func:`can be queried <lammps_has_error>` and an :cpp:func:`error
-   message retrieved <lammps_get_last_error_message>`.  We thus
-   recommend enabling C++ exceptions when using the library interface,
+   after printing an error message.  It does so by catching the
+   exceptions that LAMMPS could throw.  For a C library interface this
+   is usually not desirable since the calling code might lack the
+   ability to catch such exceptions.  Thus, the library functions will
+   catch those exceptions and return from the affected functions.  The
+   error status :cpp:func:`can be queried <lammps_has_error>` and an
+   :cpp:func:`error message retrieved <lammps_get_last_error_message>`.
+   This is, for example used by the :doc:`LAMMPS python module
+   <Python_module>` and then a suitable Python exception is thrown.
 
 .. admonition:: Using the C library interface as a plugin
    :class: note

doc/src/Python_error.rst

@@ -15,9 +15,7 @@ Python exception handling mechanism.
 
    try:
       # LAMMPS will normally terminate itself and the running process if an error
-      # occurs. This would kill the Python interpreter. To avoid this, make sure to
-      # compile with LAMMPS_EXCEPTIONS enabled. This ensures the library API calls
-      # will not terminate the parent process. Instead, the library wrapper will
+      # occurs. This would kill the Python interpreter.  The library wrapper will
       # detect that an error has occured and throw a Python exception
 
       lmp.command('unknown')

doc/src/Python_install.rst

@@ -5,8 +5,7 @@ The LAMMPS Python module enables calling the :ref:`LAMMPS C library API
 <lammps_c_api>` from Python by dynamically loading functions in the
 LAMMPS shared library through the Python `ctypes <ctypes_>`_
 module.  Because of the dynamic loading, it is required that LAMMPS is
-compiled in :ref:`"shared" mode <exe>`.  It is also recommended to
-compile LAMMPS with :ref:`C++ exceptions <exceptions>` enabled.
+compiled in :ref:`"shared" mode <exe>`.
 
 Two components are necessary for Python to be able to invoke LAMMPS code:
 

doc/src/fix_adapt_fep.rst

@@ -307,7 +307,9 @@ the :doc:`run <run>` command.  This fix is not invoked during
 
 Restrictions
 """"""""""""
- none
+
+The keyword "scale yes" is not supported for scaling per-atom parameters
+diameter and change. You can use :doc:`fix adapt <fix_adapt>` for those.
 
 Related commands
 """"""""""""""""

doc/src/fix_atom_swap.rst

@@ -181,6 +181,12 @@ This fix is part of the MC package.  It is only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
 doc page for more info.
 
+This fix cannot be used with systems that do not have per-type masses
+(e.g. atom style sphere) since the implemented algorithm pre-computes
+velocity rescaling factors from per-type masses and ignores any per-atom
+masses, if present.  In case both, per-type and per-atom masses are
+present, a warning is printed.
+
 Related commands
 """"""""""""""""
 

doc/src/variable.rst

@@ -706,6 +706,8 @@ library.  Ceil() is the smallest integer not less than its argument.
 Floor() if the largest integer not greater than its argument.  Round()
 is the nearest integer to its argument.
 
+.. versionadded:: TBD
+
 The ternary(x,y,z) function is the equivalent of the ternary operator
 (? and :) in C or C++.  It takes 3 arguments.  The first argument is a
 conditional.  The result of the function is y if x evaluates to true
@@ -1042,10 +1044,9 @@ to built-in commands.  For all of these styles except *command*,
 appending of active suffixes is also tried before reporting failure.
 
 The *feature* category checks the availability of the following
-compile-time enabled features: GZIP support, PNG support, JPEG
-support, FFMPEG support, and C++ exceptions for error
-handling. Corresponding names are *gzip*, *png*, *jpeg*, *ffmpeg* and
-*exceptions*\ .
+compile-time enabled features: GZIP support, PNG support, JPEG support,
+FFMPEG support, and C++ exceptions for error handling. Corresponding
+names are *gzip*, *png*, *jpeg*, *ffmpeg* and *exceptions*\ .
 
 Example: Only dump in a given format if the compiled binary supports it.
 

src/DPD-MESO/fix_mvv_dpd.cpp

@@ -63,13 +63,20 @@ int FixMvvDPD::setmask()
 void FixMvvDPD::init()
 {
   if (!atom->vest_flag)
-    error->all(FLERR,"Fix mvv/dpd requires atom attribute vest");
+    error->all(FLERR,"Fix mvv/dpd requires atom attribute vest e.g. from atom style mdpd");
+
+  if (!force->pair_match("^mdpd",0) && !force->pair_match("^dpd",0)) {
+    if (force->pair_match("^hybrid",0)) {
+      if (!(force->pair_match("^mdpd",0,1) || force->pair_match("^dpd",0),1)) {
+        error->all(FLERR, "Must use a dpd or mdpd pair style with fix mvv/dpd");
+      }
+    } else {
+      error->all(FLERR, "Must use a dpd or mdpd pair style with fix mvv/dpd");
+    }
+  }
 
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
-
-  if (!force->pair_match("^edpd",0) && !force->pair_match("^dpd",0))
-    error->all(FLERR, "Must use a dpd or edpd pair style with fix mvv/edpd");
 }
 
 /* ----------------------------------------------------------------------

src/DPD-MESO/fix_mvv_edpd.cpp

@@ -71,11 +71,20 @@ int FixMvvEDPD::setmask()
 
 void FixMvvEDPD::init()
 {
+  if (!atom->edpd_flag) error->all(FLERR,"Fix mvv/edpd requires atom style edpd");
+
+  if (!force->pair_match("^edpd",0)) {
+    if (force->pair_match("^hybrid",0)) {
+      if (!force->pair_match("^edpd",0,1)) {
+        error->all(FLERR, "Must use pair style edpd with fix mvv/edpd");
+      }
+    } else {
+      error->all(FLERR, "Must use pair style edpd with fix mvv/edpd");
+    }
+  }
+
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
-
-  if (!force->pair_match("^edpd",0))
-    error->all(FLERR, "Must use pair style edpd with fix mvv/edpd");
 }
 
 /* ----------------------------------------------------------------------

src/DPD-MESO/fix_mvv_tdpd.cpp

@@ -69,10 +69,20 @@ int FixMvvTDPD::setmask()
 
 void FixMvvTDPD::init()
 {
+  if (!atom->tdpd_flag) error->all(FLERR,"Fix mvv/tdpd requires atom style tdpd");
+
+  if (!force->pair_match("^tdpd",0)) {
+    if (force->pair_match("^hybrid",0)) {
+      if (!force->pair_match("^tdpd",0,1)) {
+        error->all(FLERR, "Must use pair style tdpd with fix mvv/tdpd");
+      }
+    } else {
+      error->all(FLERR, "Must use pair style tdpd with fix mvv/tdpd");
+    }
+  }
+
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
-  if (!force->pair_match("^tdpd",0))
-    error->all(FLERR, "Must use pair style tdpd with fix mvv/tdpd");
 }
 
 /* ----------------------------------------------------------------------

src/FEP/fix_adapt_fep.cpp

@@ -40,8 +40,8 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{PAIR,KSPACE,ATOM};
-enum{DIAMETER,CHARGE};
+enum{PAIR, KSPACE, ATOM};
+enum{DIAMETER, CHARGE};
 
 /* ---------------------------------------------------------------------- */
 
@@ -165,21 +165,21 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
 FixAdaptFEP::~FixAdaptFEP()
 {
   for (int m = 0; m < nadapt; m++) {
-    delete [] adapt[m].var;
+    delete[] adapt[m].var;
     if (adapt[m].which == PAIR) {
-      delete [] adapt[m].pstyle;
-      delete [] adapt[m].pparam;
+      delete[] adapt[m].pstyle;
+      delete[] adapt[m].pparam;
       memory->destroy(adapt[m].array_orig);
     }
   }
-  delete [] adapt;
+  delete[] adapt;
 
   // check nfix in case all fixes have already been deleted
 
   if (id_fix_diam && modify->nfix) modify->delete_fix(id_fix_diam);
   if (id_fix_chg && modify->nfix) modify->delete_fix(id_fix_chg);
-  delete [] id_fix_diam;
-  delete [] id_fix_chg;
+  delete[] id_fix_diam;
+  delete[] id_fix_chg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -434,6 +434,8 @@ void FixAdaptFEP::change_settings()
 
     } else if (ad->which == ATOM) {
 
+      if (scaleflag)
+        error->all(FLERR, "Keyword 'scale yes' is not supported with fix adapt/fep for 'atom'");
       // reset radius from diameter
       // also scale rmass to new value
 

src/KOKKOS/kokkos.cpp

@@ -68,7 +68,9 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   int me = 0;
   MPI_Comm_rank(world,&me);
-  if (me == 0) error->message(FLERR,"KOKKOS mode is enabled");
+  if (me == 0)
+    error->message(FLERR,"KOKKOS mode with Kokkos version {}.{}.{} is enabled",
+                   KOKKOS_VERSION / 10000, (KOKKOS_VERSION % 10000) / 100, KOKKOS_VERSION % 100);
 
   // process any command-line args that invoke Kokkos settings
 

src/LEPTON/angle_lepton.cpp

@@ -360,7 +360,7 @@ double AngleLepton::single(int type, int i1, int i2, int i3)
   if (c < -1.0) c = -1.0;
 
   double dtheta = acos(c) - theta0[type];
-  auto expr = expressions[type2expression[type]];
+  const auto &expr = expressions[type2expression[type]];
   auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
   auto anglepot = parsed.createCompiledExpression();
   anglepot.getVariableReference("theta") = dtheta;

src/LEPTON/bond_lepton.cpp

@@ -298,7 +298,7 @@ double BondLepton::single(int type, double rsq, int /*i*/, int /*j*/, double &ff
   const double r = sqrt(rsq);
   const double dr = r - r0[type];
 
-  auto expr = expressions[type2expression[type]];
+  const auto &expr = expressions[type2expression[type]];
   auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
   auto bondpot = parsed.createCompiledExpression();
   auto bondforce = parsed.differentiate("r").createCompiledExpression();

src/LEPTON/pair_lepton.cpp

@@ -423,7 +423,7 @@ void PairLepton::write_data_all(FILE *fp)
 double PairLepton::single(int /* i */, int /* j */, int itype, int jtype, double rsq,
                           double /* factor_coul */, double factor_lj, double &fforce)
 {
-  auto expr = expressions[type2expression[itype][jtype]];
+  const auto &expr = expressions[type2expression[itype][jtype]];
   auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions);
   auto pairpot = parsed.createCompiledExpression();
   auto pairforce = parsed.differentiate("r").createCompiledExpression();

src/LEPTON/pair_lepton_coul.cpp

@@ -242,7 +242,7 @@ void PairLeptonCoul::read_restart_settings(FILE *fp)
 double PairLeptonCoul::single(int i, int j, int itype, int jtype, double rsq, double factor_coul,
                               double /* factor_lj */, double &fforce)
 {
-  auto expr = expressions[type2expression[itype][jtype]];
+  const auto &expr = expressions[type2expression[itype][jtype]];
   auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions);
   auto pairpot = parsed.createCompiledExpression();
   auto pairforce = parsed.differentiate("r").createCompiledExpression();

src/LEPTON/pair_lepton_sphere.cpp

@@ -205,7 +205,7 @@ void PairLeptonSphere::read_restart_settings(FILE *fp)
 double PairLeptonSphere::single(int i, int j, int itype, int jtype, double rsq,
                                 double /* factor_coul */, double factor_lj, double &fforce)
 {
-  auto expr = expressions[type2expression[itype][jtype]];
+  const auto &expr = expressions[type2expression[itype][jtype]];
   auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions);
   auto pairpot = parsed.createCompiledExpression();
   auto pairforce = parsed.differentiate("r").createCompiledExpression();

src/MC/fix_atom_swap.cpp

@@ -203,6 +203,10 @@ int FixAtomSwap::setmask()
 
 void FixAtomSwap::init()
 {
+  if (!atom->mass) error->all(FLERR, "Fix atom/swap requires per atom type masses");
+  if (atom->rmass_flag && (comm->me == 0))
+    error->warning(FLERR, "Fix atom/swap will use per-type masses for velocity rescaling");
+
   c_pe = modify->get_compute_by_id("thermo_pe");
 
   int *type = atom->type;

src/ML-POD/fitpod_command.cpp

@@ -177,7 +177,7 @@ int FitPOD::read_data_file(double *fitting_weights, std::string &file_format,
 
     if (words.size() == 0) continue;
 
-    auto keywd = words[0];
+    const auto &keywd = words[0];
 
     if (words.size() != 2)
       error->one(FLERR,"Improper POD file.", utils::getsyserror());

src/ML-POD/mlpod.cpp

@@ -328,7 +328,7 @@ void MLPOD::read_pod(const std::string &pod_file)
 
     if (words.size() == 0) continue;
 
-    auto keywd = words[0];
+    const auto &keywd = words[0];
 
     if (keywd == "species") {
       pod.nelements = words.size()-1;

src/OPENMP/reaxff_forces_omp.cpp

@@ -354,6 +354,9 @@ namespace ReaxFF {
       // Need to wait for all indices and tmp arrays accumulated.
 #if defined(_OPENMP)
 #pragma omp barrier
+      {
+        ;
+      }
 #endif
 
 #if defined(_OPENMP)

src/compute_reduce.cpp

@@ -260,7 +260,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
           error->all(FLERR, "Compute {} compute {} array is accessed out-of-range", style, val.id);
 
       } else if (input_mode == LOCAL) {
-        if (!val.val.c->peratom_flag)
+        if (!val.val.c->local_flag)
           error->all(FLERR, "Compute {} compute {} does not calculate local values", style, val.id);
         if (val.argindex == 0 && val.val.c->size_local_cols != 0)
           error->all(FLERR, "Compute {} compute {} does not calculate a local vector", style, val.id);

src/dump_image.cpp

@@ -134,13 +134,9 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
   }
   char *fixID = nullptr;
 
-  thetastr = phistr = nullptr;
   cflag = STATIC;
   cx = cy = cz = 0.5;
-  cxstr = cystr = czstr = nullptr;
 
-  upxstr = upystr = upzstr = nullptr;
-  zoomstr = nullptr;
   boxflag = YES;
   boxdiam = 0.02;
   axesflag = NO;
@@ -487,6 +483,16 @@ DumpImage::~DumpImage()
   memory->destroy(bufcopy);
   memory->destroy(gbuf);
 
+  delete[] upxstr;
+  delete[] upystr;
+  delete[] upzstr;
+  delete[] zoomstr;
+  delete[] thetastr;
+  delete[] phistr;
+  delete[] cxstr;
+  delete[] cystr;
+  delete[] czstr;
+
   delete[] id_grid_compute;
   delete[] id_grid_fix;
 }

src/fix_adapt.cpp

@@ -39,8 +39,8 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{PAIR,KSPACE,ATOM,BOND,ANGLE};
-enum{DIAMETER,CHARGE};
+enum{PAIR, KSPACE, ATOM, BOND, ANGLE};
+enum{DIAMETER, CHARGE};
 
 /* ---------------------------------------------------------------------- */
 

src/info.cpp

@@ -1225,6 +1225,10 @@ std::string Info::get_accelerator_info(const std::string &package)
     if (has_accelerator_feature("KOKKOS","precision","single")) mesg += " single";
     if (has_accelerator_feature("KOKKOS","precision","mixed"))  mesg += " mixed";
     if (has_accelerator_feature("KOKKOS","precision","double")) mesg += " double";
+#if LMP_KOKKOS
+    mesg += fmt::format("\nKokkos library version: {}.{}.{}", KOKKOS_VERSION / 10000,
+                       (KOKKOS_VERSION % 10000) / 100, KOKKOS_VERSION % 100);
+#endif
     mesg += "\n";
   }
   if ((package.empty() || (package == "OPENMP")) && has_package("OPENMP")) {
@@ -1235,6 +1239,9 @@ std::string Info::get_accelerator_info(const std::string &package)
     if (has_accelerator_feature("OPENMP","precision","single")) mesg += " single";
     if (has_accelerator_feature("OPENMP","precision","mixed"))  mesg += " mixed";
     if (has_accelerator_feature("OPENMP","precision","double")) mesg += " double";
+#if defined(_OPENMP)
+    mesg += "\nOpenMP standard: " + platform::openmp_standard();
+#endif
     mesg += "\n";
   }
   if ((package.empty() || (package == "INTEL")) && has_package("INTEL")) {

src/library.cpp

@@ -481,7 +481,7 @@ void lammps_error(void *handle, int error_type, const char *error_text)
   }
   END_CAPTURE
 
-    // with enabled exceptions the above code will simply throw an
+    // in case of an error the above code will simply throw an
     // exception and record the error message. So we have to explicitly
     // stop here like we do in main.cpp
   if (lammps_has_error(handle)) {
@@ -6608,13 +6608,6 @@ has thrown a :ref:`C++ exception <exceptions>`.
    instance, but instead would check the global error buffer of the
    library interface.
 
-.. note::
-
-   This function will always report "no error" when the LAMMPS library
-   has been compiled without ``-DLAMMPS_EXCEPTIONS``, which turns fatal
-   errors aborting LAMMPS into C++ exceptions. You can use the library
-   function :cpp:func:`lammps_config_has_exceptions` to check whether this is
-   the case.
 \endverbatim
  *
  * \param handle   pointer to a previously created LAMMPS instance cast to ``void *`` or NULL
@@ -6663,12 +6656,6 @@ the failing MPI ranks to send messages.
    The *buffer* pointer may be ``NULL``.  This will clear any error
    status without copying the error message.
 
-.. note::
-
-   This function will do nothing when the LAMMPS library has been
-   compiled without ``-DLAMMPS_EXCEPTIONS``, which turns errors aborting
-   LAMMPS into C++ exceptions.  You can use the library function
-   :cpp:func:`lammps_config_has_exceptions` to check whether this is the case.
 \endverbatim
  *
  * \param  handle    pointer to a previously created LAMMPS instance cast to ``void *`` or NULL.

src/platform.cpp

@@ -391,8 +391,16 @@ std::string platform::openmp_standard()
   // Supported OpenMP version corresponds to the release date of the
   // specifications as posted at https://www.openmp.org/specifications/
 
-#if _OPENMP > 202011
-  return "OpenMP newer than version 5.1";
+#if _OPENMP > 202411
+  return "OpenMP newer than version 6.0";
+#elif _OPENMP == 202411
+  return "OpenMP 6.0";
+#elif _OPENMP == 202311
+  return "OpenMP 6.0 preview 2";
+#elif _OPENMP == 202211
+  return "OpenMP 6.0 preview 1";
+#elif _OPENMP == 202111
+  return "OpenMP 5.2";
 #elif _OPENMP == 202011
   return "OpenMP 5.1";
 #elif _OPENMP == 201811
@@ -1058,7 +1066,7 @@ FILE *platform::compressed_read(const std::string &file)
   FILE *fp = nullptr;
 
 #if defined(LAMMPS_GZIP)
-  auto compress = find_compress_type(file);
+  const auto &compress = find_compress_type(file);
   if (compress.style == ::compress_info::NONE) return nullptr;
 
   if (find_exe_path(compress.command).size())
@@ -1077,7 +1085,7 @@ FILE *platform::compressed_write(const std::string &file)
   FILE *fp = nullptr;
 
 #if defined(LAMMPS_GZIP)
-  auto compress = find_compress_type(file);
+  const auto &compress = find_compress_type(file);
   if (compress.style == ::compress_info::NONE) return nullptr;
 
   if (find_exe_path(compress.command).size())

src/variable.cpp

@@ -1505,7 +1505,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
         // equal-style or immediate variable is being evaluated
 
-        if ((style[ivar] == EQUAL) || (ivar < 0)) {
+        if ((ivar < 0) || (style[ivar] == EQUAL)) {
 
           // c_ID = scalar from global scalar
 
@@ -1773,7 +1773,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
 
         // equal-style or immediate variable is being evaluated
 
-        if ((style[ivar] == EQUAL) || (ivar < 0)) {
+        if ((ivar < 0) || (style[ivar] == EQUAL)) {
 
           // f_ID = scalar from global scalar