Merge branch 'modify-add-returns-index' of github.com:akohlmey/lammps into modify-add-returns-index

# Conflicts:
#	src/GRANULAR/pair_gran_hooke_history.cpp

cmake/Modules/Packages/INTEL.cmake

@@ -3,7 +3,7 @@ if(NOT FOUND_IMMINTRIN)
   message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")
 endif()
 
-target_compile_definitions(lammps PRIVATE -DLMP_USER_INTEL)
+target_compile_definitions(lammps PRIVATE -DLMP_INTEL)
 
 set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by INTEL (cpu or knl)")
 set(INTEL_ARCH_VALUES cpu knl)

cmake/Modules/Packages/MDI.cmake

@@ -114,5 +114,5 @@ else()
   target_link_libraries(lmp PRIVATE ${mdi_LIBRARY})
 endif()
 
-target_compile_definitions(lammps PRIVATE -DLMP_USER_MDI)
+target_compile_definitions(lammps PRIVATE -DLMP_MDI)
-target_compile_definitions(lmp PRIVATE -DLMP_USER_MDI)
+target_compile_definitions(lmp PRIVATE -DLMP_MDI)

cmake/Modules/Packages/OPENMP.cmake

@@ -5,7 +5,7 @@
                        ${OPENMP_SOURCES_DIR}/fix_nh_omp.cpp
                        ${OPENMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp
                        ${OPENMP_SOURCES_DIR}/domain_omp.cpp)
-  target_compile_definitions(lammps PRIVATE -DLMP_USER_OMP)
+  target_compile_definitions(lammps PRIVATE -DLMP_OPENMP)
   set_property(GLOBAL PROPERTY "OMP_SOURCES" "${OPENMP_SOURCES}")
 
   # detects styles which have OPENMP version

src/GRANULAR/pair_gran_hooke_history.cpp

@@ -67,7 +67,8 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = nullptr;
-  fix_dummy = (FixDummy *) modify->add_fix("NEIGH_HISTORY_HH_DUMMY all DUMMY");
+  fix_dummy = (FixDummy *) modify->add_fix("NEIGH_HISTORY_HH_DUMMY"
+                                           + std::to_string(instance_me) + " all DUMMY");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -78,8 +79,8 @@ PairGranHookeHistory::~PairGranHookeHistory()
 
   delete [] svector;
 
-  if (!fix_history) modify->delete_fix("NEIGH_HISTORY_HH_DUMMY");
+  if (!fix_history) modify->delete_fix("NEIGH_HISTORY_HH_DUMMY"+std::to_string(instance_me));
-  else modify->delete_fix("NEIGH_HISTORY_HH");
+  else modify->delete_fix("NEIGH_HISTORY_HH"+std::to_string(instance_me));
 
   if (allocated) {
     memory->destroy(setflag);
@@ -434,8 +435,9 @@ void PairGranHookeHistory::init_style()
   // this is so its order in the fix list is preserved
 
   if (history && (fix_history == nullptr)) {
-    auto cmd = fmt::format("NEIGH_HISTORY_HH all NEIGH_HISTORY {}", size_history);
+    auto cmd = fmt::format("NEIGH_HISTORY_HH{} all NEIGH_HISTORY {}", instance_me, size_history);
-    fix_history = (FixNeighHistory *) modify->replace_fix("NEIGH_HISTORY_HH_DUMMY", cmd, 1);
+    fix_history = (FixNeighHistory *) modify->replace_fix("NEIGH_HISTORY_HH_DUMMY"
+                                                          + std::to_string(instance_me),cmd,1);
     fix_history->pair = this;
   }
 
@@ -493,7 +495,7 @@ void PairGranHookeHistory::init_style()
   // set fix which stores history info
 
   if (history) {
-    int ifix = modify->find_fix("NEIGH_HISTORY_HH");
+    int ifix = modify->find_fix("NEIGH_HISTORY_HH"+std::to_string(instance_me));
     if (ifix < 0) error->all(FLERR,"Could not find pair fix neigh history ID");
     fix_history = (FixNeighHistory *) modify->fix[ifix];
   }

src/INTEL/Install.sh

@@ -56,7 +56,7 @@ if (test $mode = 1) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*INTEL[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_INTEL |' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_INTEL |' ../Makefile.package
   fi
 
 elif (test $mode = 0) then

src/INTEL/intel_preprocess.h

@@ -50,7 +50,7 @@
 #ifndef LMP_INTEL_PREPROCESS_H
 #define LMP_INTEL_PREPROCESS_H
 
-// LAMMPS_MEMALIGN is set to 64 by default for -DLMP_USER_INTEL
+// LAMMPS_MEMALIGN is set to 64 by default for -DLMP_INTEL
 // so we only need to error out in case of a different alignment
 #if LAMMPS_MEMALIGN && (LAMMPS_MEMALIGN != 64)
 #error Please set -DLAMMPS_MEMALIGN=64 in CCFLAGS of your LAMMPS makefile for INTEL package

src/MDI/Install.sh

@@ -40,7 +40,7 @@ if (test $1 = 1) then
     sed -i -e 's/[^ \t]*mdi[^ \t]* //g' ../Makefile.package
     sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/mdi/includelink |' ../Makefile.package
     sed -i -e 's/[^ \t]*MDI[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_MDI |' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_MDI |' ../Makefile.package
     sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/mdi/liblink |' ../Makefile.package
     sed -i -e 's|^PKG_LIB =[ \t]*|&-lmdi |' ../Makefile.package
     sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(mdi_SYSINC) |' ../Makefile.package

src/OPENMP/Install.sh

@@ -54,7 +54,7 @@ if (test $mode = 1) then
 
   if (test -e ../Makefile.package) then
     sed -i -e 's/[^ \t]*OMP[^ \t]* //' ../Makefile.package
-    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_OMP |' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_OPENMP |' ../Makefile.package
   fi
 
   # need to delete a bunch of dependency files because they
@@ -65,7 +65,7 @@ if (test $mode = 1) then
     rm -f ../Obj_*/$f
   done
 
-  # force rebuild of files with LMP_USER_OMP switch
+  # force rebuild of files with LMP_OPENMP switch
 
   touch ../accelerator_omp.h
 
@@ -83,7 +83,7 @@ elif (test $mode = 0) then
     rm -f ../Obj_*/$f
   done
 
-  # force rebuild of files with LMP_USER_OMP switch
+  # force rebuild of files with LMP_OPENMP switch
 
   touch ../accelerator_omp.h
 

src/REAXFF/fix_reaxff_species.cpp

@@ -309,113 +309,16 @@ void FixReaxFFSpecies::init()
 
   if (!setupflag) {
     // create a compute to store properties
-    create_compute();
+    modify->add_compute("SPECATOM all SPEC/ATOM q x y z vx vy vz abo01 abo02 abo03 abo04 "
+                        "abo05 abo06 abo07 abo08 abo09 abo10 abo11 abo12 abo13 abo14 "
+                        "abo15 abo16 abo17 abo18 abo19 abo20 abo21 abo22 abo23 abo24");
 
     // create a fix to point to fix_ave_atom for averaging stored properties
-    create_fix();
+    auto fixcmd = fmt::format("SPECBOND all ave/atom {} {} {}",tmparg[0],tmparg[1],tmparg[2]);
-
+    for (int i = 1; i < 32; ++i) fixcmd += " c_SPECATOM[" + std::to_string(i) + "]";
+    f_SPECBOND = (FixAveAtom *) modify->add_fix(fixcmd);
     setupflag = 1;
   }
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxFFSpecies::create_compute()
-{
-  int narg;
-  char **args;
-
-  narg = 34;
-  args = new char*[narg];
-  args[0]  = (char *) "SPECATOM";
-  args[1]  = (char *) "all";
-  args[2]  = (char *) "SPEC/ATOM";
-  args[3]  = (char *) "q";
-  args[4]  = (char *) "x";
-  args[5]  = (char *) "y";
-  args[6]  = (char *) "z";
-  args[7]  = (char *) "vx";
-  args[8]  = (char *) "vy";
-  args[9]  = (char *) "vz";
-  args[10] = (char *) "abo01";
-  args[11] = (char *) "abo02";
-  args[12] = (char *) "abo03";
-  args[13] = (char *) "abo04";
-  args[14] = (char *) "abo05";
-  args[15] = (char *) "abo06";
-  args[16] = (char *) "abo07";
-  args[17] = (char *) "abo08";
-  args[18] = (char *) "abo09";
-  args[19] = (char *) "abo10";
-  args[20] = (char *) "abo11";
-  args[21] = (char *) "abo12";
-  args[22] = (char *) "abo13";
-  args[23] = (char *) "abo14";
-  args[24] = (char *) "abo15";
-  args[25] = (char *) "abo16";
-  args[26] = (char *) "abo17";
-  args[27] = (char *) "abo18";
-  args[28] = (char *) "abo19";
-  args[29] = (char *) "abo20";
-  args[30] = (char *) "abo21";
-  args[31] = (char *) "abo22";
-  args[32] = (char *) "abo23";
-  args[33] = (char *) "abo24";
-  modify->add_compute(narg,args);
-  delete [] args;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxFFSpecies::create_fix()
-{
-  int narg;
-  char **args;
-
-  narg = 37;
-  args = new char*[narg];
-  args[0]  = (char *) "SPECBOND";
-  args[1]  = (char *) "all";
-  args[2]  = (char *) "ave/atom";
-  args[3]  = tmparg[0];
-  args[4]  = tmparg[1];
-  args[5]  = tmparg[2];
-  args[6]  = (char *) "c_SPECATOM[1]";   // q, array_atoms[i][0]
-  args[7]  = (char *) "c_SPECATOM[2]";   // x, 1
-  args[8]  = (char *) "c_SPECATOM[3]";   // y, 2
-  args[9]  = (char *) "c_SPECATOM[4]";   // z, 3
-  args[10] = (char *) "c_SPECATOM[5]";   // vx, 4
-  args[11] = (char *) "c_SPECATOM[6]";   // vy, 5
-  args[12] = (char *) "c_SPECATOM[7]";   // vz, 6
-  args[13] = (char *) "c_SPECATOM[8]";   // abo01, 7
-  args[14] = (char *) "c_SPECATOM[9]";
-  args[15] = (char *) "c_SPECATOM[10]";
-  args[16] = (char *) "c_SPECATOM[11]";
-  args[17] = (char *) "c_SPECATOM[12]";
-  args[18] = (char *) "c_SPECATOM[13]";
-  args[19] = (char *) "c_SPECATOM[14]";
-  args[20] = (char *) "c_SPECATOM[15]";
-  args[21] = (char *) "c_SPECATOM[16]";
-  args[22] = (char *) "c_SPECATOM[17]";
-  args[23] = (char *) "c_SPECATOM[18]";
-  args[24] = (char *) "c_SPECATOM[19]"; // abo12, 18
-  args[25] = (char *) "c_SPECATOM[20]";
-  args[26] = (char *) "c_SPECATOM[21]";
-  args[27] = (char *) "c_SPECATOM[22]";
-  args[28] = (char *) "c_SPECATOM[23]";
-  args[29] = (char *) "c_SPECATOM[24]";
-  args[30] = (char *) "c_SPECATOM[25]";
-  args[31] = (char *) "c_SPECATOM[26]";
-  args[32] = (char *) "c_SPECATOM[27]";
-  args[33] = (char *) "c_SPECATOM[28]";
-  args[34] = (char *) "c_SPECATOM[29]";
-  args[35] = (char *) "c_SPECATOM[30]";
-  args[36] = (char *) "c_SPECATOM[31]";
-  modify->add_fix(narg,args);
-  f_SPECBOND = (FixAveAtom *) modify->fix[modify->nfix-1];
-  delete [] args;
-
 }
 
 /* ---------------------------------------------------------------------- */

src/REAXFF/fix_reaxff_species.h

@@ -61,8 +61,6 @@ class FixReaxFFSpecies : public Fix {
   char *ele, **eletype, *filepos;
 
   void Output_ReaxFF_Bonds(bigint, FILE *);
-  void create_compute();
-  void create_fix();
   AtomCoord chAnchor(AtomCoord, AtomCoord);
   virtual void FindMolecule();
   void SortMolecule(int &);
@@ -82,7 +80,6 @@ class FixReaxFFSpecies : public Fix {
   class NeighList *list;
   class FixAveAtom *f_SPECBOND;
   class PairReaxFF *reaxff;
-
 };
 }
 

src/REAXFF/pair_reaxff.cpp

@@ -368,10 +368,8 @@ void PairReaxFF::init_style()
     error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
                    "increased neighbor list skin.");
 
-  if (fix_reaxff == nullptr) {
+  if (fix_reaxff == nullptr)
-    modify->add_fix(fmt::format("{} all REAXFF",fix_id));
+    fix_reaxff = (FixReaxFF *) modify->add_fix(fmt::format("{} all REAXFF",fix_id));
-    fix_reaxff = (FixReaxFF *) modify->fix[modify->nfix-1];
-  }
 }
 
 /* ---------------------------------------------------------------------- */

src/REAXFF/reaxff_api.h

@@ -141,9 +141,9 @@ namespace ReaxFF
 
   // toolbox
 
-  extern void *scalloc(LAMMPS_NS::Error *, rc_bigint, rc_bigint, const char *);
+  extern void *scalloc(LAMMPS_NS::Error *, rc_bigint, rc_bigint, const std::string &);
-  extern void *smalloc(LAMMPS_NS::Error *, rc_bigint, const char *);
+  extern void *smalloc(LAMMPS_NS::Error *, rc_bigint, const std::string &);
-  extern void sfree(LAMMPS_NS::Error *, void *, const char *);
+  extern void sfree(LAMMPS_NS::Error *, void *, const std::string &);
 
   // torsion angles
 

src/REAXFF/reaxff_tool_box.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /*----------------------------------------------------------------------
   PuReMD - Purdue ReaxFF Molecular Dynamics Program
 
@@ -35,75 +34,81 @@
 
 namespace ReaxFF {
 
-  /* safe malloc */
+/* safe malloc */
-  void *smalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name)
+void *smalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, const std::string &name)
-  {
+{
-    void *ptr;
+  void *ptr;
 
-    if (n <= 0) {
+  if (n <= 0) {
-      auto errmsg = fmt::format("Trying to allocate {} bytes for array {}. "
+    auto errmsg = fmt::format("Invalid size {} for array {}. Returning NULL.", n, name);
-                                "returning NULL.", n, name);
+    if (error_ptr)
-      if (error_ptr) error_ptr->one(FLERR,errmsg);
+      error_ptr->one(FLERR, errmsg);
-      else fputs(errmsg.c_str(),stderr);
+    else
+      fputs(errmsg.c_str(), stderr);
 
-      return nullptr;
+    return nullptr;
-    }
-
-    ptr = malloc(n);
-    if (ptr == nullptr) {
-      auto errmsg = fmt::format("Failed to allocate {} bytes for array {}",
-                                n, name);
-      if (error_ptr) error_ptr->one(FLERR,errmsg);
-      else fputs(errmsg.c_str(),stderr);
-    }
-
-    return ptr;
   }
 
-  /* safe calloc */
+  ptr = malloc(n);
-  void *scalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const char *name)
+  if (ptr == nullptr) {
-  {
+    auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", n, name);
-    void *ptr;
+    if (error_ptr)
-
+      error_ptr->one(FLERR, errmsg);
-    if (n <= 0) {
+    else
-      auto errmsg = fmt::format("Trying to allocate {} elements for array {}. "
+      fputs(errmsg.c_str(), stderr);
-                                "returning NULL.\n", n, name);
-      if (error_ptr) error_ptr->one(FLERR,errmsg);
-      else fputs(errmsg.c_str(),stderr);
-      return nullptr;
-    }
-
-    if (size <= 0) {
-      auto errmsg = fmt::format("Elements size for array {} is {}. "
-                                "returning NULL", name, size);
-      if (error_ptr) error_ptr->one(FLERR,errmsg);
-      else fputs(errmsg.c_str(),stderr);
-      return nullptr;
-    }
-
-    ptr = calloc(n, size);
-    if (ptr == nullptr) {
-      auto errmsg = fmt::format("Failed to allocate {} bytes for array {}",
-                                n*size, name);
-      if (error_ptr) error_ptr->one(FLERR,errmsg);
-      else fputs(errmsg.c_str(),stderr);
-    }
-
-    return ptr;
   }
 
-  /* safe free */
+  return ptr;
-  void sfree(LAMMPS_NS::Error* error_ptr, void *ptr, const char *name)
-  {
-    if (ptr == nullptr) {
-      auto errmsg = fmt::format("Trying to free the already free()'d pointer {}",
-                                name);
-      if (error_ptr) error_ptr->one(FLERR,errmsg);
-      else fputs(errmsg.c_str(),stderr);
-      return;
-    }
-
-    free(ptr);
-    ptr = nullptr;
-  }
 }
+
+/* safe calloc */
+void *scalloc(LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const std::string &name)
+{
+  void *ptr;
+
+  if (n <= 0) {
+    auto errmsg = fmt::format("Invalid size {} for array {}. Returning NULL.\n", n, name);
+    if (error_ptr)
+      error_ptr->one(FLERR, errmsg);
+    else
+      fputs(errmsg.c_str(), stderr);
+    return nullptr;
+  }
+
+  if (size <= 0) {
+    auto errmsg = fmt::format("Elements size for array {} is {}. Returning NULL", name, size);
+    if (error_ptr)
+      error_ptr->one(FLERR, errmsg);
+    else
+      fputs(errmsg.c_str(), stderr);
+    return nullptr;
+  }
+
+  ptr = calloc(n, size);
+  if (ptr == nullptr) {
+    auto errmsg = fmt::format("Failed to allocate {} bytes for array {}", n * size, name);
+    if (error_ptr)
+      error_ptr->one(FLERR, errmsg);
+    else
+      fputs(errmsg.c_str(), stderr);
+  }
+
+  return ptr;
+}
+
+/* safe free */
+void sfree(LAMMPS_NS::Error *error_ptr, void *ptr, const std::string &name)
+{
+  if (ptr == nullptr) {
+    auto errmsg = std::string("Trying to free the already free()'d pointer: ") + name;
+    if (error_ptr)
+      error_ptr->one(FLERR, errmsg);
+    else
+      fputs(errmsg.c_str(), stderr);
+    return;
+  }
+
+  free(ptr);
+  ptr = nullptr;
+}
+}    // namespace ReaxFF

src/REPLICA/hyper.cpp

@@ -101,8 +101,7 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  modify->add_fix("hyper_event all EVENT/HYPER");
+  fix_event = (FixEventHyper *) modify->add_fix("hyper_event all EVENT/HYPER");
-  fix_event = (FixEventHyper *) modify->fix[modify->nfix-1];
 
   // create Finish for timing output
 

src/REPLICA/prd.cpp

@@ -145,8 +145,7 @@ void PRD::command(int narg, char **arg)
 
   // create ComputeTemp class to monitor temperature
 
-  modify->add_compute("prd_temp all temp");
+  temperature = modify->add_compute("prd_temp all temp");
-  temperature = modify->compute[modify->ncompute-1];
 
   // create Velocity class for velocity creation in dephasing
   // pass it temperature compute, loop_setting, dist_setting settings
@@ -168,8 +167,7 @@ void PRD::command(int narg, char **arg)
 
   // create FixEventPRD class to store event and pre-quench states
 
-  modify->add_fix("prd_event all EVENT/PRD");
+  fix_event = (FixEventPRD *) modify->add_fix("prd_event all EVENT/PRD");
-  fix_event = (FixEventPRD *) modify->fix[modify->nfix-1];
 
   // create Finish for timing output
 

src/REPLICA/tad.cpp

@@ -131,28 +131,11 @@ void TAD::command(int narg, char **arg)
 
   // create FixEventTAD object to store last event
 
-  int narg2 = 3;
+  fix_event = (FixEventTAD *) modify->add_fix("tad_event all EVENT/TAD");
-  char **args = new char*[narg2];
-  args[0] = (char *) "tad_event";
-  args[1] = (char *) "all";
-  args[2] = (char *) "EVENT/TAD";
-  modify->add_fix(narg2,args);
-  fix_event = (FixEventTAD *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // create FixStore object to store revert state
 
-  narg2 = 6;
+  fix_revert = (FixStore *) modify->add_fix("tad_revert all STORE peratom 0 7");
-  args = new char*[narg2];
-  args[0] = (char *) "tad_revert";
-  args[1] = (char *) "all";
-  args[2] = (char *) "STORE";
-  args[3] = (char *) "peratom";
-  args[4] = (char *) "0";
-  args[5] = (char *) "7";
-  modify->add_fix(narg2,args);
-  fix_revert = (FixStore *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // create Finish for timing output
 
@@ -195,13 +178,10 @@ void TAD::command(int narg, char **arg)
 
   // set minimize style for quench
 
-  narg2 = 1;
+  char *args[1];
-  args = new char*[narg2];
   args[0] = min_style;
 
-  update->create_minimize(narg2,args,1);
+  update->create_minimize(1,args,1);
-
-  delete [] args;
 
   // init minimizer settings and minimizer itself
 
@@ -691,25 +671,13 @@ void TAD::perform_neb(int ievent)
 
   // create FixNEB object to support NEB
 
-  int narg2 = 4;
+  fix_neb = (Fix *) modify->add_fix("neb all neb 1.0");
-  char **args = new char*[narg2];
-  args[0] = (char *) "neb";
-  args[1] = (char *) "all";
-  args[2] = (char *) "neb";
-  args[3] = (char *) "1.0";
-  modify->add_fix(narg2,args);
-  fix_neb = (Fix *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // switch minimize style to quickmin for NEB
 
-  narg2 = 1;
+  char *args[1];
-  args = new char*[narg2];
   args[0] = min_style_neb;
-
+  update->create_minimize(1,args,1);
-  update->create_minimize(narg2,args,1);
-
-  delete [] args;
 
   // create NEB object
 
@@ -769,17 +737,12 @@ void TAD::perform_neb(int ievent)
 
   // switch minimize style back for quench
 
-  narg2 = 1;
-  args = new char*[narg2];
   args[0] = min_style;
-
+  update->create_minimize(1,args,1);
-  update->create_minimize(narg2,args,1);
 
   update->etol = etol;
   update->ftol = ftol;
 
-  delete [] args;
-
   // clean up
 
   modify->delete_fix("neb");
@@ -895,25 +858,14 @@ void TAD::delete_event_list() {
 
 void TAD::add_event()
 {
+  if (n_event_list == nmax_event_list)
+    grow_event_list(nmax_event_list+nmin_event_list);
 
   // create FixEventTAD object to store possible event
 
-  int narg = 3;
+  int ievent = n_event_list++;
-  char **args = new char*[narg];
+  fix_event_list[ievent]
-
+    = (FixEventTAD *) modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent));
-  char str[128];
-  sprintf(str,"tad_event_%d",n_event_list);
-
-  args[0] = str;
-  args[1] = (char *) "all";
-  args[2] = (char *) "EVENT/TAD";
-  modify->add_fix(narg,args);
-
-  if (n_event_list == nmax_event_list)
-    grow_event_list(nmax_event_list+nmin_event_list);
-  n_event_list += 1;
-  int ievent = n_event_list-1;
-  fix_event_list[ievent] = (FixEventTAD *) modify->fix[modify->nfix-1];
 
   // store quenched state for new event
 
@@ -923,11 +875,6 @@ void TAD::add_event()
 
   fix_event->restore_state_quench();
   fix_event_list[ievent]->store_state_quench();
-
-  // string clean-up
-
-  delete [] args;
-
 }
 
 /* ----------------------------------------------------------------------

src/accelerator_omp.h

@@ -13,7 +13,7 @@
 
 // NOTE: this file is *supposed* to be included multiple times
 
-#ifdef LMP_USER_OMP
+#ifdef LMP_OPENMP
 
 // true interface to OPENMP
 
@@ -41,4 +41,4 @@ class DomainOMP : public Domain {
 
 #endif /* LMP_DOMAIN_OMP_H */
 
-#endif /* !LMP_USER_OMP */
+#endif /* !LMP_OPENMP */

src/atom.cpp

@@ -38,7 +38,7 @@
 #include <cmath>
 #include <cstring>
 
-#ifdef LMP_USER_INTEL
+#ifdef LMP_INTEL
 #include "neigh_request.h"
 #endif
 
@@ -2196,7 +2196,7 @@ void Atom::setup_sort_bins()
   bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
   bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
 
-#ifdef LMP_USER_INTEL
+#ifdef LMP_INTEL
   int intel_neigh = 0;
   if (neighbor->nrequest) {
     if (neighbor->requests[0]->intel) intel_neigh = 1;

src/balance.cpp

@@ -499,8 +499,7 @@ void Balance::weight_storage(char *prefix)
   int ifix = modify->find_fix(cmd);
   if (ifix < 1) {
     cmd += " all STORE peratom 0 1";
-    modify->add_fix(cmd);
+    fixstore = (FixStore *) modify->add_fix(cmd);
-    fixstore = (FixStore *) modify->fix[modify->nfix-1];
   } else fixstore = (FixStore *) modify->fix[ifix];
 
   // do not carry weights with atoms during normal atom migration

src/compute_chunk_atom.cpp

@@ -562,13 +562,9 @@ void ComputeChunkAtom::init()
   // fixstore initializes all values to 0.0
 
   if ((idsflag == ONCE || lockcount) && !fixstore) {
-    std::string cmd = id + std::string("_COMPUTE_STORE");
+    id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-    id_fix = new char[cmd.size()+1];
+    fixstore = (FixStore *) modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-    strcpy(id_fix,cmd.c_str());
+                                                        id_fix, group->names[igroup]));
-
-    cmd += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-    modify->add_fix(cmd);
-    fixstore = (FixStore *) modify->fix[modify->nfix-1];
   }
 
   if ((idsflag != ONCE && !lockcount) && fixstore) {

src/compute_displace_atom.cpp

@@ -74,10 +74,8 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
-  std::string cmd = id_fix + fmt::format(" {} STORE peratom 1 3",
+  fix = (FixStore *) modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-                                         group->names[igroup]);
+                                                 id_fix, group->names[igroup]));
-  modify->add_fix(cmd);
-  fix = (FixStore *) modify->fix[modify->nfix-1];
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file

src/compute_msd.cpp

@@ -14,16 +14,15 @@
 
 #include "compute_msd.h"
 
-#include <cstring>
-
 #include "atom.h"
-#include "update.h"
-#include "group.h"
 #include "domain.h"
-#include "modify.h"
-#include "fix_store.h"
 #include "error.h"
+#include "fix_store.h"
+#include "group.h"
+#include "modify.h"
+#include "update.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -66,13 +65,9 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style for reference positions
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  std::string fixcmd = id + std::string("_COMPUTE_STORE");
+  id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  id_fix = new char[fixcmd.size()+1];
+  fix = (FixStore *) modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-  strcpy(id_fix,fixcmd.c_str());
+                                                 id_fix, group->names[igroup]));
-
-  fixcmd += fmt::format(" {} STORE peratom 1 3",group->names[igroup]);
-  modify->add_fix(fixcmd);
-  fix = (FixStore *) modify->fix[modify->nfix-1];
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file

src/compute_msd_chunk.cpp

@@ -14,18 +14,17 @@
 
 #include "compute_msd_chunk.h"
 
-#include <cstring>
-
 #include "atom.h"
-#include "group.h"
-#include "update.h"
-#include "modify.h"
 #include "compute_chunk_atom.h"
 #include "domain.h"
-#include "fix_store.h"
-#include "memory.h"
 #include "error.h"
+#include "fix_store.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -52,16 +51,14 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // create a new fix STORE style for reference positions
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
-  // do not know size of array at this point, just allocate 1x3 array
+  // do not know size of array at this point, just allocate 1x1 array
   // fix creation must be done now so that a restart run can
   //   potentially re-populate the fix array (and change it to correct size)
   // otherwise size reset and init will be done in setup()
 
   id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
-  std::string fixcmd = id_fix
+  fix = (FixStore *) modify->add_fix(fmt::format("{} {} STORE global 1 1",
-    + fmt::format(" {} STORE global 1 1",group->names[igroup]);
+                                                 id_fix,group->names[igroup]));
-  modify->add_fix(fixcmd);
-  fix = (FixStore *) modify->fix[modify->nfix-1];
 }
 
 /* ---------------------------------------------------------------------- */

src/compute_vacf.cpp

@@ -14,8 +14,6 @@
 
 #include "compute_vacf.h"
 
-#include <cstring>
-
 #include "atom.h"
 #include "update.h"
 #include "group.h"
@@ -23,6 +21,7 @@
 #include "fix_store.h"
 #include "error.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -42,12 +41,9 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  std::string fixcmd = id + std::string("_COMPUTE_STORE");
+  id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  id_fix = new char[fixcmd.size()+1];
+  fix = (FixStore *) modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-  strcpy(id_fix,fixcmd.c_str());
+                                                 id_fix, group->names[igroup]));
-  fixcmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
-  modify->add_fix(fixcmd);
-  fix = (FixStore *) modify->fix[modify->nfix-1];
 
   // store current velocities in fix store array
   // skip if reset from restart file

src/dump_custom.cpp

@@ -1960,18 +1960,15 @@ int DumpCustom::modify_param(int narg, char **arg)
       thresh_last[nthresh] = -1;
     } else {
       thresh_fix = (FixStore **)
-        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),
+        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),"dump:thresh_fix");
-                         "dump:thresh_fix");
       thresh_fixID = (char **)
-        memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),
+        memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
-                         "dump:thresh_fixID");
       memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
 
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
       thresh_fixID[nthreshlast] = utils::strdup(threshid);
-      modify->add_fix(fmt::format("{} {} STORE peratom 1 1",threshid,
+      threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-                                  group->names[igroup]));
+      thresh_fix[nthreshlast] = (FixStore *) modify->add_fix(threshid);
-      thresh_fix[nthreshlast] = (FixStore *) modify->fix[modify->nfix-1];
 
       thresh_last[nthreshlast] = nthreshlast;
       thresh_first[nthreshlast] = 1;

src/finish.cpp

@@ -34,7 +34,7 @@
 #include <cmath>
 #include <cstring>
 
-#ifdef LMP_USER_OMP
+#ifdef LMP_OPENMP
 #include "modify.h"
 #include "fix_omp.h"
 #include "thr_data.h"
@@ -48,7 +48,7 @@ static void mpi_timings(const char *label, Timer *t, enum Timer::ttype tt,
                         MPI_Comm world, const int nprocs, const int nthreads,
                         const int me, double time_loop, FILE *scr, FILE *log);
 
-#ifdef LMP_USER_OMP
+#ifdef LMP_OPENMP
 static void omp_times(FixOMP *fix, const char *label, enum Timer::ttype which,
                       const int nthreads,FILE *scr, FILE *log);
 #endif
@@ -363,7 +363,7 @@ void Finish::end(int flag)
     }
   }
 
-#ifdef LMP_USER_OMP
+#ifdef LMP_OPENMP
   int ifix = modify->find_fix("package_omp");
 
   // print thread breakdown only with full timer detail
@@ -691,7 +691,7 @@ void mpi_timings(const char *label, Timer *t, enum Timer::ttype tt,
 
 /* ---------------------------------------------------------------------- */
 
-#ifdef LMP_USER_OMP
+#ifdef LMP_OPENMP
 void omp_times(FixOMP *fix, const char *label, enum Timer::ttype which,
                       const int nthreads,FILE *scr, FILE *log)
 {

src/fix_adapt.cpp

@@ -252,12 +252,9 @@ void FixAdapt::post_constructor()
   id_fix_chg = nullptr;
 
   if (diamflag && atom->radius_flag) {
-    std::string fixcmd = id + std::string("_FIX_STORE_DIAM");
+    id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
-    id_fix_diam = utils::strdup(fixcmd);
+    fix_diam = (FixStore *) modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-    fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
+                                                        id_fix_diam,group->names[igroup]));
-    modify->add_fix(fixcmd);
-    fix_diam = (FixStore *) modify->fix[modify->nfix-1];
-
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -273,12 +270,9 @@ void FixAdapt::post_constructor()
   }
 
   if (chgflag && atom->q_flag) {
-    std::string fixcmd = id + std::string("_FIX_STORE_CHG");
+    id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
-    id_fix_chg = utils::strdup(fixcmd);
+    fix_chg = (FixStore *) modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-    fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
+                                                       id_fix_chg,group->names[igroup]));
-    modify->add_fix(fixcmd);
-    fix_chg = (FixStore *) modify->fix[modify->nfix-1];
-
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;

src/info.cpp

@@ -1222,7 +1222,7 @@ bool Info::has_accelerator_feature(const std::string &package,
     return lmp_gpu_config(category,setting);
   }
 #endif
-#if defined(LMP_USER_OMP)
+#if defined(LMP_OPENMP)
   if (package == "OPENMP") {
     if (category == "precision") {
       if (setting == "double") return true;
@@ -1238,7 +1238,7 @@ bool Info::has_accelerator_feature(const std::string &package,
     }
   }
 #endif
-#if defined(LMP_USER_INTEL)
+#if defined(LMP_INTEL)
   if (package == "INTEL") {
     if (category == "precision") {
       if (setting == "double") return true;

src/lammps.cpp

@@ -798,7 +798,7 @@ void LAMMPS::create()
   else neighbor = new Neighbor(this);
 
   if (kokkos) domain = new DomainKokkos(this);
-#ifdef LMP_USER_OMP
+#ifdef LMP_OPENMP
   else domain = new DomainOMP(this);
 #else
   else domain = new Domain(this);

src/main.cpp

@@ -31,7 +31,7 @@
 #endif
 
 // import MolSSI Driver Interface library
-#if defined(LMP_USER_MDI)
+#if defined(LMP_MDI)
 #include <mdi.h>
 #endif
 
@@ -47,7 +47,7 @@ int main(int argc, char **argv)
 
   MPI_Comm lammps_comm = MPI_COMM_WORLD;
 
-#if defined(LMP_USER_MDI)
+#if defined(LMP_MDI)
   // initialize MDI interface, if compiled in
 
   int mdi_flag;

src/memory.cpp

@@ -16,7 +16,7 @@
 
 #include "error.h"
 
-#if defined(LMP_USER_INTEL) && \
+#if defined(LMP_INTEL) && \
   ((defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)))
 #ifndef LMP_INTEL_NO_TBB
 #define LMP_USE_TBB_ALLOCATOR
@@ -31,7 +31,7 @@
 #endif
 #endif
 
-#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
+#if defined(LMP_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
 #define LAMMPS_MEMALIGN 64
 #endif
 

src/min.cpp

@@ -121,8 +121,7 @@ void Min::init()
   // create fix needed for storing atom-based quantities
   // will delete it at end of run
 
-  modify->add_fix("MINIMIZE all MINIMIZE");
+  fix_minimize = (FixMinimize *) modify->add_fix("MINIMIZE all MINIMIZE");
-  fix_minimize = (FixMinimize *) modify->fix[modify->nfix-1];
 
   // clear out extra global and per-atom dof
   // will receive requests for new per-atom dof during pair init()

src/modify.cpp

@@ -37,7 +37,6 @@ using namespace FixConst;
 
 #define DELTA 4
 #define BIG 1.0e20
-#define NEXCEPT 7       // change when add to exceptions in add_fix()
 
 /* ---------------------------------------------------------------------- */
 
@@ -985,7 +984,7 @@ Fix *Modify::add_fix(const std::string &fixcmd, int trysuffix)
 Fix *Modify::replace_fix(const char *replaceID, int narg, char **arg, int trysuffix)
 {
   int ifix = find_fix(replaceID);
-  if (ifix < 0) error->all(FLERR,"Modify replace_fix ID could not be found");
+  if (ifix < 0) error->all(FLERR,"Modify replace_fix ID {} could not be found", replaceID);
 
   // change ID, igroup, style of fix being replaced to match new fix
   // requires some error checking on arguments for new fix

src/my_page.cpp

@@ -16,7 +16,7 @@
 
 #include <cstdlib>
 
-#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
+#if defined(LMP_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
 #define LAMMPS_MEMALIGN 64
 #endif
 

src/my_pool_chunk.cpp

@@ -16,7 +16,7 @@
 
 #include <cstdlib>
 
-#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
+#if defined(LMP_INTEL) && !defined(LAMMPS_MEMALIGN) && !defined(_WIN32)
 #define LAMMPS_MEMALIGN 64
 #endif
 

src/respa.cpp

@@ -302,9 +302,8 @@ void Respa::init()
   // if supported, we also store torques on a per-level basis
 
   std::string cmd = fmt::format("RESPA all RESPA {}",nlevels);
-  if (atom->torque_flag) modify->add_fix(cmd + " torque");
+  if (atom->torque_flag) cmd += " torque";
-  else modify->add_fix(cmd);
+  fix_respa = (FixRespa *) modify->add_fix(cmd);
-  fix_respa = (FixRespa *) modify->fix[modify->nfix-1];
 
   // insure respa inner/middle/outer is using Pair class that supports it
 

src/variable.cpp

@@ -5065,16 +5065,10 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
 
   if (style == Variable::ATOMFILE) {
     if (atom->map_style == Atom::MAP_NONE)
-      error->all(FLERR,"Cannot use atomfile-style "
+      error->all(FLERR,"Cannot use atomfile-style variable unless an atom map exists");
-                 "variable unless an atom map exists");
-
-    std::string cmd = name + std::string("_VARIABLE_STORE");
-    id_fix = utils::strdup(cmd);
-
-    cmd += " all STORE peratom 0 1";
-    modify->add_fix(cmd);
-    fixstore = (FixStore *) modify->fix[modify->nfix-1];
 
+    id_fix = utils::strdup(std::string(name) + "_VARIABLE_STORE");
+    fixstore = (FixStore *) modify->add_fix(std::string(id_fix) + " all STORE peratom 0 1");
     buffer = new char[CHUNK*MAXLINE];
   }
 }

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

@@ -2,7 +2,7 @@
 lammps_version: 8 Apr 2021
 date_generated: Tue Apr 20 14:47:51 2021
 epsilon: 7.5e-13
-skip_tests: intel single
+skip_tests: intel single gpu
 prerequisites: ! |
   pair buck/coul/cut
   fix qeq/point

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

@@ -2,7 +2,7 @@
 lammps_version: 8 Apr 2021
 date_generated: Tue Apr 20 14:48:00 2021
 epsilon: 7.5e-13
-skip_tests: intel single
+skip_tests: intel single gpu
 prerequisites: ! |
   pair buck/coul/cut
   fix qeq/shielded