Merge pull request lammps#4159 from evoyiatzis/patch-1

Make compute stress/mop and stress/mop/profile compatible with 2D systems

doc/src/compute_stress_mop.rst

@@ -126,7 +126,7 @@ These styles are part of the EXTRA-COMPUTE package. They are only
 enabled if LAMMPS is built with that package. See the :doc:`Build
 package <Build_package>` doc page on for more info.
 
-The method is only implemented for 3d orthogonal simulation boxes whose
+The method is implemented for orthogonal simulation boxes whose
 size does not change in time, and axis-aligned planes.
 
 The method only works with two-body pair interactions, because it

src/EXTRA-COMPUTE/compute_stress_mop.cpp

@@ -89,7 +89,7 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
       error->all(FLERR, "Plane for compute stress/mop is out of bounds");
   }
 
-  if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) {
+ if (pos < (domain->boxlo[dir] + domain->prd_half[dir])) {
     pos1 = pos + domain->prd[dir];
   } else {
     pos1 = pos - domain->prd[dir];
@@ -146,14 +146,14 @@ ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : Compute(
 
   // Error checks:
 
-  // 3D only
-
-  if (domain->dimension != 3) error->all(FLERR, "Compute stress/mop requires a 3d system");
-
   // orthogonal simulation box
   if (domain->triclinic != 0)
     error->all(FLERR, "Compute stress/mop is incompatible with triclinic simulation box");
 
+  // 2D and pressure calculation in the Z coordinate
+  if (domain->dimension == 2 && dir == Z)
+    error->all(FLERR, "Compute stress/mop is incompatible with Z in 2d system");
+
   // Initialize some variables
 
   values_local = values_global = vector = nullptr;
@@ -210,10 +210,14 @@ void ComputeStressMop::init()
 
   // Plane area
 
-  area = 1;
-  int i;
-  for (i = 0; i < 3; i++) {
-    if (i != dir) area = area * domain->prd[i];
+  if (domain->dimension == 3) {
+    area = 1;
+    int i;
+    for (i = 0; i < 3; i++) {
+      if (i != dir) area = area * domain->prd[i];
+    }
+  } else {
+    area = (dir == X) ? domain->prd[1] : domain->prd[0];
   }
 
   // Timestep Value
@@ -404,6 +408,7 @@ void ComputeStressMop::compute_pairs()
           xj[0] = atom->x[j][0];
           xj[1] = atom->x[j][1];
           xj[2] = atom->x[j][2];
+
           delx = xi[0] - xj[0];
           dely = xi[1] - xj[1];
           delz = xi[2] - xj[2];
@@ -420,7 +425,7 @@ void ComputeStressMop::compute_pairs()
               values_local[m + 1] += fpair * (xi[1] - xj[1]) / area * nktv2p;
               values_local[m + 2] += fpair * (xi[2] - xj[2]) / area * nktv2p;
             } else if (((xi[dir] < pos) && (xj[dir] > pos)) ||
-                       ((xi[dir] < pos1) && (xj[dir] > pos1))) {
+                        ((xi[dir] < pos1) && (xj[dir] > pos1))) {
               pair->single(i, j, itype, jtype, rsq, factor_coul, factor_lj, fpair);
               values_local[m] -= fpair * (xi[0] - xj[0]) / area * nktv2p;
               values_local[m + 1] -= fpair * (xi[1] - xj[1]) / area * nktv2p;

src/EXTRA-COMPUTE/compute_stress_mop_profile.cpp

@@ -133,8 +133,8 @@ ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **a
 
   // 3D only
 
-  if (domain->dimension < 3)
-    error->all(FLERR, "Compute stress/mop/profile incompatible with simulation dimension");
+  if (domain->dimension == 2 && dir == Z)
+    error->all(FLERR, "Compute stress/mop/profile incompatible with Z in 2d system");
 
   // orthogonal simulation box
 
@@ -198,11 +198,14 @@ void ComputeStressMopProfile::init()
   ftm2v = force->ftm2v;
 
   // plane area
-
-  area = 1;
-  int i;
-  for (i = 0; i < 3; i++) {
-    if (i != dir) area = area * domain->prd[i];
+  if (domain->dimension == 3) {
+    area = 1;
+    int i;
+    for (i = 0; i < 3; i++) {
+      if (i != dir) area = area * domain->prd[i];
+    }
+  } else {
+    area = (dir == X) ? domain->prd[1] : domain->prd[0];
   }
 
   // timestep Value

src/REAXFF/fix_reaxff_species.cpp

@@ -346,13 +346,14 @@ int FixReaxFFSpecies::setmask()
 void FixReaxFFSpecies::setup(int /*vflag*/)
 {
   ntotal = static_cast<int>(atom->natoms);
-  if (Name == nullptr) memory->create(Name, nutypes, "reaxff/species:Name");
 
   if (!eleflag) {
     for (int i = 0; i < ntypes; i++)
       eletype[i] = reaxff->eletype[i+1];
     GetUniqueElements();
   }
+  memory->destroy(Name);
+  memory->create(Name, nutypes, "reaxff/species:Name");
 
   post_integrate();
 }