Merge pull request lammps#4442 from akohlmey/freeze-fmt-lib-prepare-s…

…td_format

Freeze fmt library at version 10.2.1 and add changes that prepare LAMMPS for transition to std::format

.github/workflows/style-check.yml

@@ -35,3 +35,4 @@ jobs:
          make check-permissions
          make check-homepage
          make check-errordocs
+         make check-fmtlib

cmake/CMakeLists.txt

@@ -98,21 +98,24 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
 #####################################################################
 include(CheckIncludeFileCXX)
 
-# set required compiler flags, apply checks, and compiler/CPU arch specific optimizations
+# set required compiler flags and compiler/CPU arch specific optimizations
 if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
-  # Intel classic compilers version 19 are broken and fail to compile the embedded fmtlib
-  if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 20.0)
-    message(ERROR "Intel classic compiler version ${CMAKE_CXX_COMPILER_VERSION} is too old")
-  endif()
-
   if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
     if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
       set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict")
     endif()
-    set(CMAKE_TUNE_DEFAULT "/QxHost")
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
+      set(CMAKE_TUNE_DEFAULT "/QxCOMMON-AVX512")
+    else()
+      set(CMAKE_TUNE_DEFAULT "/QxHost")
+    endif()
   else()
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
-    set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
+      set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512")
+    else()
+      set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196")
+    endif()
   endif()
 endif()
 

doc/src/Developer_code_design.rst

@@ -300,30 +300,33 @@ Formatting with the {fmt} library
 
 The LAMMPS source code includes a copy of the `{fmt} library
 <https://fmt.dev>`_, which is preferred over formatting with the
-"printf()" family of functions.  The primary reason is that it allows
-a typesafe default format for any type of supported data.  This is
+"printf()" family of functions.  The primary reason is that it allows a
+typesafe default format for any type of supported data.  This is
 particularly useful for formatting integers of a given size (32-bit or
-64-bit) which may require different format strings depending on
-compile time settings or compilers/operating systems.  Furthermore,
-{fmt} gives better performance, has more functionality, a familiar
-formatting syntax that has similarities to ``format()`` in Python, and
-provides a facility that can be used to integrate format strings and a
-variable number of arguments into custom functions in a much simpler
-way than the varargs mechanism of the C library.  Finally, {fmt} has
-been included into the C++20 language standard, so changes to adopt it
-are future-proof.
+64-bit) which may require different format strings depending on compile
+time settings or compilers/operating systems.  Furthermore, {fmt} gives
+better performance, has more functionality, a familiar formatting syntax
+that has similarities to ``format()`` in Python, and provides a facility
+that can be used to integrate format strings and a variable number of
+arguments into custom functions in a much simpler way than the varargs
+mechanism of the C library.  Finally, {fmt} has been included into the
+C++20 language standard as ``std::format()``, so changes to adopt it are
+future-proof, for as long as they are not using any extensions that are
+not (yet) included into C++.
 
 Formatted strings are frequently created by calling the
 ``fmt::format()`` function, which will return a string as a
 ``std::string`` class instance.  In contrast to the ``%`` placeholder in
 ``printf()``, the {fmt} library uses ``{}`` to embed format descriptors.
 In the simplest case, no additional characters are needed, as {fmt} will
 choose the default format based on the data type of the argument.
-Otherwise, the ``fmt::print()`` function may be used instead of
-``printf()`` or ``fprintf()``.  In addition, several LAMMPS output
-functions, that originally accepted a single string as argument have
-been overloaded to accept a format string with optional arguments as
-well (e.g., ``Error::all()``, ``Error::one()``, ``utils::logmesg()``).
+Otherwise, the :cpp:func:`utils::print() <LAMMPS_NS::utils::print>`
+function may be used instead of ``printf()`` or ``fprintf()``.  In
+addition, several LAMMPS output functions, that originally accepted a
+single string as argument have been overloaded to accept a format string
+with optional arguments as well (e.g., ``Error::all()``,
+``Error::one()``, :cpp:func:`utils::logmesg()
+<LAMMPS_NS::utils::logmesg>`).
 
 Summary of the {fmt} format syntax
 ==================================

doc/src/Developer_utils.rst

@@ -238,6 +238,12 @@ Convenience functions
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)
    :project: progguide
 
+.. doxygenfunction:: print(FILE *fp, const std::string &format, Args&&... args)
+   :project: progguide
+
+.. doxygenfunction:: print(FILE *fp, const std::string &mesg)
+   :project: progguide
+
 .. doxygenfunction:: errorurl
    :project: progguide
 

doc/src/Developer_write_fix.rst

@@ -96,8 +96,8 @@ Here the we specify which methods of the fix should be called during
      MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world);
      scale3(1.0 / globalAvgVel[3], globalAvgVel);
      if ((comm->me == 0) && screen) {
-       fmt::print(screen,"{}, {}, {}\n",
-                  globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]);
+       utils::print(screen, "{}, {}, {}\n",
+                    globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]);
      }
    }
 

doc/utils/sphinx-config/false_positives.txt

@@ -1236,6 +1236,7 @@ fp
 fphi
 fPIC
 fplo
+fprintf
 Fqq
 Fraige
 framerate

src/AMOEBA/fix_amoeba_pitorsion.cpp

@@ -773,9 +773,9 @@ bigint FixAmoebaPiTorsion::read_data_skip_lines(char *keyword)
 
 void FixAmoebaPiTorsion::write_data_header(FILE *fp, int mth)
 {
-  if (mth == 0) fmt::print(fp,"{} pitorsions\n",npitorsions);
+  if (mth == 0) utils::print(fp,"{} pitorsions\n",npitorsions);
   else if (mth == 1)
-    fmt::print(fp, "{} pitorsion types\n",npitorsion_types);
+    utils::print(fp, "{} pitorsion types\n",npitorsion_types);
 }
 
 /* ----------------------------------------------------------------------

src/BODY/body_nparticle.cpp

@@ -261,22 +261,22 @@ int BodyNparticle::write_data_body(FILE *fp, double *buf)
 
   // atomID ninteger ndouble
 
-  fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
+  utils::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
   m += 3;
 
   const int nsub = (int) ubuf(buf[m++]).i;
-  fmt::print(fp,"{}\n",nsub);
+  utils::print(fp,"{}\n",nsub);
 
   // inertia
 
-  fmt::print(fp,"{} {} {} {} {} {}\n",
+  utils::print(fp,"{} {} {} {} {} {}\n",
              buf[m+0],buf[m+1],buf[m+2],buf[m+3],buf[m+4],buf[m+5]);
   m += 6;
 
   // nsub vertices
 
   for (int i = 0; i < nsub; i++) {
-    fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
+    utils::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
     m += 3;
   }
 

src/BODY/body_rounded_polygon.cpp

@@ -398,27 +398,27 @@ int BodyRoundedPolygon::write_data_body(FILE *fp, double *buf)
 
   // atomID ninteger ndouble
 
-  fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
+  utils::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
   m += 3;
 
   const int nsub = (int) ubuf(buf[m++]).i;
-  fmt::print(fp,"{}\n",nsub);
+  utils::print(fp,"{}\n",nsub);
 
   // inertia
 
-  fmt::print(fp,"{} {} {} {} {} {}\n",
+  utils::print(fp,"{} {} {} {} {} {}\n",
              buf[m+0],buf[m+1],buf[m+2],buf[m+3],buf[m+4],buf[m+5]);
   m += 6;
 
   // nsub vertices
 
   for (int i = 0; i < nsub; i++, m+=3)
-    fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
+    utils::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
 
   // rounded diameter
 
   double diameter = buf[m++];
-  fmt::print(fp,"{}\n",diameter);
+  utils::print(fp,"{}\n",diameter);
 
   return m;
 }

src/BODY/body_rounded_polyhedron.cpp

@@ -476,43 +476,43 @@ int BodyRoundedPolyhedron::write_data_body(FILE *fp, double *buf)
 
   // atomID ninteger ndouble
 
-  fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
+  utils::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
   m += 3;
 
   // nvert, nedge, nface
 
   const int nsub = (int) ubuf(buf[m++]).i;
   const int nedge = (int) ubuf(buf[m++]).i;
   const int nface = (int) ubuf(buf[m++]).i;
-  fmt::print(fp,"{} {} {}\n",nsub,nedge,nface);
+  utils::print(fp,"{} {} {}\n",nsub,nedge,nface);
 
   // inertia
 
-  fmt::print(fp,"{} {} {} {} {} {}\n",
+  utils::print(fp,"{} {} {} {} {} {}\n",
              buf[m+0],buf[m+1],buf[m+2],buf[m+3],buf[m+4],buf[m+5]);
   m += 6;
 
   // nsub vertices
 
   for (int i = 0; i < nsub; i++, m+=3)
-    fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
+    utils::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
 
   // nedge 2-tuples and nface 4-tuples
   // unless nsub = 1 or 2
 
   if (nsub > 2) {
     for (int i = 0; i < nedge; i++, m+=2)
-      fmt::print(fp,"{} {}\n",static_cast<int> (buf[m]),static_cast<int> (buf[m+1]));
+      utils::print(fp,"{} {}\n",static_cast<int> (buf[m]),static_cast<int> (buf[m+1]));
     for (int i = 0; i < nface; i++, m+=4)
-      fmt::print(fp,"{} {} {} {}\n",
+      utils::print(fp,"{} {} {} {}\n",
                  static_cast<int> (buf[m]),static_cast<int> (buf[m+1]),
                  static_cast<int> (buf[m+2]),static_cast<int> (buf[m+3]));
   }
 
   // rounded diameter
 
   double diameter = buf[m++];
-  fmt::print(fp,"{}\n",diameter);
+  utils::print(fp,"{}\n",diameter);
 
   return m;
 }

src/DPD-REACT/fix_rx.cpp

@@ -119,7 +119,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
                     + " expected \"sparse\" or \"dense\"\n");
 
     if (comm->me == 0 && Verbosity > 1)
-      error->message(FLERR, fmt::format("FixRX: matrix format is {}",word));
+      error->message(FLERR, fmt::format("FixRX: matrix format is {}", word));
   }
 
   // Determine the ODE solver/stepper strategy in arg[6].
@@ -157,7 +157,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) :
     minSteps = utils::inumeric(FLERR,arg[iarg++],false,lmp);
 
     if (comm->me == 0 && Verbosity > 1)
-      error->message(FLERR,fmt::format("FixRX: RK4 numSteps= {}", minSteps));
+      error->message(FLERR, fmt::format("FixRX: RK4 numSteps= {}", minSteps));
   } else if (odeIntegrationFlag == ODE_LAMMPS_RK4 && narg>8) {
     error->all(FLERR,"Illegal fix rx command.  Too many arguments for RK4 solver.");
   } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) {
@@ -307,12 +307,19 @@ void FixRX::post_constructor()
   id_fix_species = utils::strdup(std::string(id)+"_SPECIES");
   id_fix_species_old = utils::strdup(std::string(id)+"_SPECIES_OLD");
 
-  const std::string fmtstr = "{} {} property/atom ";
-  auto newcmd1 = fmt::format(fmtstr,id_fix_species,group->names[igroup]);
-  auto newcmd2 = fmt::format(fmtstr,id_fix_species_old,group->names[igroup]);
+  std::string newcmd1 = id_fix_species;
+  newcmd1 += " ";
+  newcmd1 += group->names[igroup];
+  newcmd1 += " property/atom ";
+
+  std::string newcmd2 = id_fix_species_old;
+  newcmd2 += " ";
+  newcmd2 += group->names[igroup];
+  newcmd2 += " property/atom ";
+
   for (int ii=0; ii<nspecies; ii++) {
-    newcmd1 += fmt::format(" d_{}",tmpspecies[ii]);
-    newcmd2 += fmt::format(" d_{}Old",tmpspecies[ii]);
+    newcmd1 += fmt::format(" d_{}", tmpspecies[ii]);
+    newcmd2 += fmt::format(" d_{}Old", tmpspecies[ii]);
   }
   newcmd1 += " ghost yes";
   newcmd2 += " ghost yes";

src/ELECTRODE/fix_electrode_conp.cpp

@@ -1363,10 +1363,10 @@ int FixElectrodeConp::setmask()
 void FixElectrodeConp::write_to_file(FILE *file, const std::vector<tagint> &tags,
                                      const std::vector<std::vector<double>> &mat)
 {
-  for (const auto &t : tags) fmt::print(file, "{:20}", t);
+  for (const auto &t : tags) utils::print(file, "{:20}", t);
   fputs("\n", file);
   for (const auto &vec : mat) {
-    for (const auto &x : vec) fmt::print(file, "{:20.11e}", x);
+    for (const auto &x : vec) utils::print(file, "{:20.11e}", x);
     fputs("\n", file);
   }
 }

src/EXTRA-COMMAND/group2ndx.cpp

@@ -93,7 +93,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
     if (gid == 0) {
       fputs("[ System ]\n", fp);
     } else {
-      fmt::print(fp, "[ {} ]\n", group->names[gid]);
+      utils::print(fp, "[ {} ]\n", group->names[gid]);
     }
     width = log10((double) atom->natoms) + 2;
     cols = 80 / width;
@@ -142,7 +142,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
   if (fp) {
     int i, j;
     for (i = 0, j = 0; i < gcount; ++i) {
-      fmt::print(fp, "{:>{}}", recvlist[i], width);
+      utils::print(fp, "{:>{}}", recvlist[i], width);
       ++j;
       if (j == cols) {
         fputs("\n", fp);

src/EXTRA-DUMP/dump_yaml.cpp

@@ -94,31 +94,31 @@ void DumpYAML::write_header(bigint ndump)
 
   if (comm->me == 0) {
     const std::string boundary(boundstr);
-    fmt::print(fp, "---\ncreator: LAMMPS\ntimestep: {}\n", update->ntimestep);
-    if (unit_flag) fmt::print(fp, "units: {}\n", update->unit_style);
-    if (time_flag) fmt::print(fp, "time: {:.16g}\n", compute_time());
+    utils::print(fp, "---\ncreator: LAMMPS\ntimestep: {}\n", update->ntimestep);
+    if (unit_flag) utils::print(fp, "units: {}\n", update->unit_style);
+    if (time_flag) utils::print(fp, "time: {:.16g}\n", compute_time());
 
-    fmt::print(fp, "natoms: {}\n", ndump);
+    utils::print(fp, "natoms: {}\n", ndump);
     fputs("boundary: [ ", fp);
     for (const auto &bflag : boundary) {
       if (bflag == ' ') continue;
-      fmt::print(fp, "{}, ", bflag);
+      utils::print(fp, "{}, ", bflag);
     }
     fputs("]\n", fp);
 
-    if (thermo) fmt::print(fp, thermo_data);
+    if (thermo) utils::print(fp, thermo_data);
 
-    fmt::print(fp, "box:\n  - [ {}, {} ]\n", boxxlo, boxxhi);
-    fmt::print(fp, "  - [ {}, {} ]\n", boxylo, boxyhi);
-    fmt::print(fp, "  - [ {}, {} ]\n", boxzlo, boxzhi);
-    if (domain->triclinic) fmt::print(fp, "  - [ {}, {}, {} ]\n", boxxy, boxxz, boxyz);
+    utils::print(fp, "box:\n  - [ {}, {} ]\n", boxxlo, boxxhi);
+    utils::print(fp, "  - [ {}, {} ]\n", boxylo, boxyhi);
+    utils::print(fp, "  - [ {}, {} ]\n", boxzlo, boxzhi);
+    if (domain->triclinic) utils::print(fp, "  - [ {}, {}, {} ]\n", boxxy, boxxz, boxyz);
 
-    fmt::print(fp, "keywords: [ ");
+    utils::print(fp, "keywords: [ ");
     for (const auto &item : utils::split_words(columns)) {
       if (item.find_first_of(special_chars) == std::string::npos)
-        fmt::print(fp, "{}, ", item);
+        utils::print(fp, "{}, ", item);
       else
-        fmt::print(fp, "'{}', ", item);
+        utils::print(fp, "'{}', ", item);
     }
     fputs(" ]\ndata:\n", fp);
   } else    // reset so that the remainder of the output is not multi-proc

src/EXTRA-FIX/fix_ave_correlate_long.cpp

@@ -489,7 +489,7 @@ void FixAveCorrelateLong::end_of_step()
   if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) (void) platform::fseek(fp,filepos);
-    fmt::print(fp,"# Timestep: {}\n", ntimestep);
+    utils::print(fp,"# Timestep: {}\n", ntimestep);
     for (unsigned int i=0; i < npcorr; ++i) {
       fprintf(fp, "%lg ", t[i]*update->dt*nevery);
       for (int j=0; j < npair; ++j) {

src/EXTRA-FIX/fix_tmd.cpp

@@ -270,7 +270,7 @@ void FixTMD::initial_integrate(int /*vflag*/)
     work_lambda += lambda*(rho_target - rho_old);
     if (!(update->ntimestep % nfileevery) &&
         (previous_stat != update->ntimestep)) {
-      fmt::print(fp, "{} {} {} {} {} {} {} {}\n", update->ntimestep,rho_target,rho_old,
+      utils::print(fp, "{} {} {} {} {} {} {} {}\n", update->ntimestep,rho_target,rho_old,
                  gamma_back,gamma_forward,lambda,work_lambda,work_analytical);
       fflush(fp);
       previous_stat = update->ntimestep;

src/EXTRA-FIX/fix_ttm.cpp

@@ -523,7 +523,7 @@ void FixTTM::write_electron_temperatures(const std::string &filename)
   FILE *fp = fopen(filename.c_str(),"w");
   if (!fp) error->one(FLERR,"Fix ttm could not open output file {}: {}",
                       filename,utils::getsyserror());
-  fmt::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature on "
+  utils::print(fp,"# DATE: {} UNITS: {} COMMENT: Electron temperature on "
              "{}x{}x{} grid at step {} - created by fix {}\n", utils::current_date(),
              update->unit_style, nxgrid, nygrid, nzgrid, update->ntimestep, style);
 

src/EXTRA-FIX/fix_ttm_grid.cpp

@@ -411,7 +411,7 @@ void FixTTMGrid::write_restart_file(const char *file)
     if (fpout == nullptr)
       error->one(FLERR,"Cannot open fix ttm/grid restart file {}: {}",outfile,utils::getsyserror());
 
-    fmt::print(fpout,"# DATE: {} UNITS: {} COMMENT: "
+    utils::print(fpout,"# DATE: {} UNITS: {} COMMENT: "
                "Electron temperature on {}x{}x{} grid at step {} - "
                "created by fix {}\n",
                utils::current_date(),update->unit_style,