Few updates to surface tension, add stress fix

src/.gitignore

@@ -217,6 +217,8 @@
 /fix_rheo.h
 /fix_rheo_pressure.cpp
 /fix_rheo_pressure.h
+/fix_rheo_stress.cpp
+/fix_rheo_stress.h
 /fix_rheo_thermal.cpp
 /fix_rheo_thermal.h
 /fix_rheo_viscosity.cpp

src/RHEO/fix_rheo_stress.cpp

@@ -0,0 +1,137 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ https://www.lammps.org/, Sandia National Laboratories
+ LAMMPS development team: developers@lammps.org
+
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Joel Clemmer (SNL)
+----------------------------------------------------------------------- */
+
+#include "fix_rheo_stress.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "compute.h"
+#include "domain.h"
+#include "fix_store_atom.h"
+#include "group.h"
+#include "error.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixRHEOStress::FixRHEOStress(LAMMPS *lmp, int narg, char **arg) :
+  id_compute(nullptr), id_fix(nullptr), stress_compute(nullptr), store_fix(nullptr), Fix(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal fix rheo/stress command");
+  comm_forward = 6;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixRHEOStress::~FixRHEOStress()
+{
+  modify->delete_compute(id_compute);
+  modify->delete_fix(id_fix);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRHEOStress::post_constructor()
+{
+  id_fix = utils::strdup(std::string(id) + "_store");
+  store_fix = dynamic_cast<FixStoreAtom *>(modify->add_fix(fmt::format("{} {} STORE/ATOM d_pxx d_pyy d_pzz d_pxy d_pxz d_pyz", id_fix, group->names[igroup])));
+  array_atom = store_fix->astore;
+
+  id_compute = utils::strdup(std::string(id) + "_compute");
+  stress_compute = modify->add_compute(fmt::format("{} {} stress/atom NULL ke pair bond", id_compute, group->names[igroup]));
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixRHEOStress::setmask()
+{
+  int mask = 0;
+  mask |= PRE_FORCE;
+  mask |= END_OF_STEP;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRHEOStress::init()
+{
+  stress_compute->addstep(update->ntimestep+1);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRHEOStress::pre_force(int vflag)
+{
+  // add pre-force and forward to ghosts (not done in store/atom)
+  comm->forward_comm(this);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRHEOStress::end_of_step()
+{
+  stress_compute->compute_peratom();
+
+  // copy compute to fix property atom
+  double **saved_stress = store_fix->astore;
+  double **stress = stress_compute->array_atom;
+
+  int ntotal = atom->nlocal+atom->nghost;
+  for (int i = 0; i < ntotal; i++)
+    for (int a = 0; a < 6; a++)
+      saved_stress[i][a] = stress[i][a];
+
+  stress_compute->addstep(update->ntimestep + 1);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixRHEOStress::pack_forward_comm(int n, int *list, double *buf,
+                                        int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i, j, a, m;
+  double **saved_stress = store_fix->astore;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    for (a = 0; a < 6; a++)
+      buf[m++] = saved_stress[j][a];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRHEOStress::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i, a, m, last;
+  double **saved_stress = store_fix->astore;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++)
+    for (a = 0; a < 6; a++)
+      saved_stress[i][a] = buf[m++];
+}

src/RHEO/fix_rheo_stress.h

@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(rheo/stress,FixRHEOStress);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_RHEO_STRESS_H
+#define LMP_FIX_RHEO_STRESS_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixRHEOStress : public Fix {
+ public:
+  FixRHEOStress(class LAMMPS *, int, char **);
+  ~FixRHEOStress() override;
+  void post_constructor() override;
+  int setmask() override;
+  void init() override;
+  void pre_force(int) override;
+  void end_of_step() override;
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+
+ private:
+  char *id_compute, *id_fix;
+  class Compute *stress_compute;
+  class FixStoreAtom *store_fix;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif

src/RHEO/pair_rheo_tension.cpp

@@ -109,8 +109,8 @@ void PairRHEOTension::compute(int eflag, int vflag)
 
   int nmax = atom->nmax;
   if (nmax_store <= nmax) {
-    memory->grow(c_tension, nmax, "atom:rheo_c_tension");
+    memory->grow(ct, nmax, "atom:rheo_c_tension");
-    memory->grow(n_tension, nmax, 3, "atom:rheo_n_tension");
+    memory->grow(nnt_tension, nmax, 3, "atom:rheo_n_tension");
     nmax_store = atom->nmax;
   }
 
@@ -153,8 +153,6 @@ void PairRHEOTension::compute(int eflag, int vflag)
       dWij = compute_kernel->dWij;
       dWji = compute_kernel->dWji;
 
-
-
       f[i][0] += ft[0];
       f[i][1] += ft[1];
       f[i][2] += ft[2];
@@ -173,10 +171,8 @@ void PairRHEOTension::compute(int eflag, int vflag)
 
   if (vflag_fdotr) virial_fdotr_compute();
 
-  if (compute_interface) {
   comm->reverse_comm(this);
   comm->forward_comm(this);
-  }
 }
 
 /* ----------------------------------------------------------------------

src/RHEO/pair_rheo_tension.h

@@ -33,9 +33,9 @@ class PairRHEOTension : public Pair {
   void setup() override;
   void init_style() override;
   double init_one(int, int) override;
+  int pack_forward_comm(int, int *, double *, int, int *) override;
   void unpack_forward_comm(int, int, double *) override;
   int pack_reverse_comm(int, int, double *) override;
-  int pack_reverse_comm(int, int, double *) override;
   void unpack_reverse_comm(int, int *, double *) override;
 
  protected: