Fixing various errors, reorganizing status variable

examples/PACKAGES/rheo/poiseuille/in.rheo.poiseuille

@@ -59,7 +59,7 @@ pair_coeff         * *
 
 # ------ Fixes & computes ------ #
 
-fix                1 all rheo ${cut} Quintic 0 shift
+fix                1 all rheo ${cut} quintic 0 shift
 fix                2 all rheo/viscosity constant ${eta}
 fix                3 all rheo/pressure linear
 fix                4 rig setforce 0.0 0.0 0.0

src/.gitignore

@@ -205,6 +205,8 @@
 /compute_rheo_interface.h
 /compute_rheo_kernel.cpp
 /compute_rheo_kernel.h
+/compute_rheo_property_atom.cpp
+/compute_rheo_property_atom.h
 /compute_rheo_rho_sum.cpp
 /compute_rheo_rho_sum.h
 /compute_rheo_surface.cpp

src/RHEO/compute_rheo_grad.cpp

@@ -125,7 +125,7 @@ void ComputeRHEOGrad::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeRHEOGrad::compute_peratom()
 {
-  int i, j, k, ii, jj, jnum, itype, jtype, a, b;
+  int i, j, k, ii, jj, jnum, itype, jtype, a, b, fluidi, fluidj;
   double xtmp, ytmp, ztmp, delx, dely, delz;
   double rsq, imass, jmass;
   double rhoi, rhoj, Voli, Volj, drho, dT, deta;
@@ -183,6 +183,7 @@ void ComputeRHEOGrad::compute_peratom()
     vi[1] = v[i][1];
     vi[2] = v[i][2];
     itype = type[i];
+    fluidi = !(status[i] & PHASECHECK);
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
@@ -197,6 +198,8 @@ void ComputeRHEOGrad::compute_peratom()
       rsq = delx * delx + dely * dely + delz * delz;
 
       if (rsq < cutsq) {
+        fluidj = !(status[j] & PHASECHECK);
+
         rhoi = rho[i];
         rhoj = rho[j];
 
@@ -206,13 +209,13 @@ void ComputeRHEOGrad::compute_peratom()
 
         // Add corrections for walls
         if (interface_flag) {
-          if ((status[i] & STATUS_FLUID) && !(status[j] & STATUS_FLUID)) {
+          if (fluidi && (!fluidj)) {
             compute_interface->correct_v(vi, vj, i, j);
             rhoj = compute_interface->correct_rho(j, i);
-          } else if (!(status[i] & STATUS_FLUID) && (status[j] & STATUS_FLUID)) {
+          } else if ((!fluidi) && fluidj) {
             compute_interface->correct_v(vj, vi, j, i);
             rhoi = compute_interface->correct_rho(i, j);
-          } else if (!(status[i] & STATUS_FLUID) && !(status[j] & STATUS_FLUID)) {
+          } else if ((!fluidi) && (!fluidj)) {
             rhoi = rho0;
             rhoj = rho0;
           }

src/RHEO/compute_rheo_interface.cpp

@@ -131,7 +131,7 @@ void ComputeRHEOInterface::compute_peratom()
   }
 
   for (i = 0; i < nall; i++) {
-    if (!(status[i] & STATUS_FLUID)) rho[i] = 0.0;
+    if (status[i] & PHASECHECK) rho[i] = 0.0;
     normwf[i] = 0.0;
     norm[i] = 0.0;
     chi[i] = 0.0;
@@ -143,7 +143,7 @@ void ComputeRHEOInterface::compute_peratom()
     ytmp = x[i][1];
     ztmp = x[i][2];
     itype = type[i];
-    fluidi = status[i] & STATUS_FLUID;
+    fluidi = !(status[i] & PHASECHECK);
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
@@ -158,7 +158,7 @@ void ComputeRHEOInterface::compute_peratom()
 
       if (rsq < cutsq) {
         jtype = type[j];
-        fluidj = status[j] & STATUS_FLUID;
+        fluidj = !(status[j] & PHASECHECK);
         w = compute_kernel->calc_w_quintic(i, j, delx, dely, delz, sqrt(rsq));
 
         status_match = 0;
@@ -202,7 +202,7 @@ void ComputeRHEOInterface::compute_peratom()
     if (norm[i] != 0.0) chi[i] /= norm[i];
 
     // Recalculate rho for non-fluid particles
-    if (!(status[i] & STATUS_FLUID)) {
+    if (status[i] & PHASECHECK) {
       if (normwf[i] != 0.0) {
         // Stores rho for solid particles 1+Pw in Adami Adams 2012
         rho[i] = MAX(EPSILON, rho0 + (rho[i] / normwf[i]) * csq_inv);
@@ -289,7 +289,7 @@ void ComputeRHEOInterface::unpack_reverse_comm(int n, int *list, double *buf)
     j = list[i];
     norm[j] += buf[m++];
     chi[j] += buf[m++];
-    if (!(status[j] & STATUS_FLUID)){
+    if (status[j] & PHASECHECK){
       normwf[j] += buf[m++];
       rho[j] += buf[m++];
     } else {

src/RHEO/compute_rheo_kernel.cpp

@@ -533,7 +533,7 @@ void ComputeRHEOKernel::compute_peratom()
           w = calc_w_quintic(i,j,dx[0],dx[1],dx[2],r);
           rhoj = rho[j];
           if (interface_flag)
-            if (!(status[j] & STATUS_FLUID))
+            if (status[j] & PHASECHECK)
               rhoj = compute_interface->correct_rho(j,i);
 
           vj = mass[type[j]] / rhoj;
@@ -582,7 +582,7 @@ void ComputeRHEOKernel::compute_peratom()
 
           rhoj = rho[j];
           if (interface_flag)
-            if (!(status[j] & STATUS_FLUID))
+            if (status[j] & PHASECHECK)
               rhoj = compute_interface->correct_rho(j,i);
 
           vj = mass[type[j]] / rhoj;

src/RHEO/compute_rheo_property_atom.cpp

@@ -212,10 +212,8 @@ void ComputeRHEOPropertyAtom::pack_phase(int n)
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  int inverse_mask = ~PHASEMASK;
-
   for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = (status[i] & inverse_mask);
+    if (mask[i] & groupbit) buf[n] = (status[i] & PHASECHECK);
     else buf[n] = 0.0;
     n += nvalues;
   }
@@ -244,10 +242,8 @@ void ComputeRHEOPropertyAtom::pack_surface(int n)
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  int inverse_mask = ~SURFACEMASK;
-
   for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = (status[i] & inverse_mask);
+    if (mask[i] & groupbit) buf[n] = (status[i] & SURFACECHECK);
     else buf[n] = 0.0;
     n += nvalues;
   }

src/RHEO/compute_rheo_rho_sum.cpp

@@ -74,7 +74,6 @@ void ComputeRHEORhoSum::compute_peratom()
   double **x = atom->x;
   double *rho = atom->rho;
   int *type = atom->type;
-  int *status = atom->status;
   double *mass = atom->mass;
   int newton = force->newton;
 

src/RHEO/compute_rheo_surface.cpp

@@ -183,7 +183,7 @@ void ComputeRHEOSurface::compute_peratom()
     jlist = firstneigh[i];
     jnum = numneigh[i];
     itype = type[i];
-    fluidi = status[i] & STATUS_FLUID;
+    fluidi = !(status[i] & PHASECHECK);
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -196,7 +196,7 @@ void ComputeRHEOSurface::compute_peratom()
       rsq = lensq3(dx);
       if (rsq < cutsq) {
         jtype = type[j];
-        fluidj = status[j] & STATUS_FLUID;
+        fluidj = !(status[j] & PHASECHECK);
 
         rhoi = rho[i];
         rhoj = rho[j];

src/RHEO/compute_rheo_vshift.cpp

@@ -91,7 +91,7 @@ void ComputeRHEOVShift::compute_peratom()
   double xtmp, ytmp, ztmp, rsq, r, rinv;
   double w, wp, dr, w0, w4, vmag, prefactor;
   double imass, jmass, voli, volj, rhoi, rhoj;
-  double dx[3], vi[3], vj[3] = {0};
+  double dx[3], vi[3], vj[3];
   int dim = domain->dimension;
 
   int *jlist;
@@ -123,6 +123,11 @@ void ComputeRHEOVShift::compute_peratom()
     for (a = 0; a < dim; a++)
       vshift[i][a] = 0.0;
 
+  for (a = 0; a < 3; a++) {
+    vi[a] = 0.0;
+    vj[a] = 0.0;
+  }
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     xtmp = x[i][0];
@@ -132,15 +137,15 @@ void ComputeRHEOVShift::compute_peratom()
     jlist = firstneigh[i];
     jnum = numneigh[i];
     imass = mass[itype];
-    fluidi = status[i] & STATUS_FLUID;
+    fluidi = !(status[i] & PHASECHECK);
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
 
-      fluidj = status[j] & STATUS_FLUID;
+      fluidj = !(status[j] & PHASECHECK);
       if ((!fluidi) && (!fluidj)) continue;
-      if (!(status[i] & STATUS_SHIFT) && !(status[j] & STATUS_SHIFT)) continue;
+      if ((status[i] & STATUS_NO_SHIFT) && (status[j] & STATUS_NO_SHIFT)) continue;
 
       dx[0] = xtmp - x[j][0];
       dx[1] = ytmp - x[j][1];
@@ -154,7 +159,7 @@ void ComputeRHEOVShift::compute_peratom()
         r = sqrt(rsq);
         rinv = 1 / r;
 
-        for (a = 0; a < dim; a ++) {
+        for (a = 0; a < dim; a++) {
           vi[a] = v[i][a];
           vj[a] = v[j][a];
         }

src/RHEO/fix_rheo.cpp

@@ -210,6 +210,8 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
 
   // Calculate surfaces
   if (surface_flag) compute_surface->compute_peratom();
+
+  pre_force(0);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -258,8 +260,6 @@ void FixRHEO::setup(int /*vflag*/)
     error->one(FLERR, "Fix rheo/viscosity does not fully cover all atoms");
   if (!t_coverage_flag)
     error->one(FLERR, "Fix rheo/thermal does not fully cover all atoms");
-
-  pre_force(0);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -283,7 +283,8 @@ void FixRHEO::initial_integrate(int /*vflag*/)
   double **gradr = compute_grad->gradr;
   double **gradv = compute_grad->gradv;
   double **vshift;
-  if (shift_flag) compute_vshift->vshift;
+  if (shift_flag)
+    vshift = compute_vshift->vshift;
 
   int nlocal = atom->nlocal;
   int rmass_flag = atom->rmass_flag;
@@ -294,7 +295,7 @@ void FixRHEO::initial_integrate(int /*vflag*/)
 
   //Density Half-step
   for (i = 0; i < nlocal; i++) {
-    if (status[i] & STATUS_NO_FORCE) continue;
+    if (status[i] & STATUS_NO_INTEGRATION) continue;
 
     if (mask[i] & groupbit) {
       if (rmass_flag) {
@@ -331,8 +332,8 @@ void FixRHEO::initial_integrate(int /*vflag*/)
   if (!rhosum_flag) {
     for (i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
-        if (status[i] & STATUS_NO_FORCE) continue;
+        if (status[i] & STATUS_NO_INTEGRATION) continue;
-        if (!(status[i] & STATUS_FLUID)) continue;
+        if (status[i] & PHASECHECK) continue;
 
         divu = 0;
         for (a = 0; a < dim; a++) {
@@ -348,7 +349,7 @@ void FixRHEO::initial_integrate(int /*vflag*/)
     compute_vshift->correct_surfaces(); // Could this be moved to preforce after the surface fix runs?
     for (i = 0; i < nlocal; i++) {
 
-      if (!(status[i] & STATUS_SHIFT)) continue;
+      if (status[i] & STATUS_NO_SHIFT) continue;
 
       if (mask[i] & groupbit) {
         for (a = 0; a < dim; a++) {
@@ -387,18 +388,13 @@ void FixRHEO::pre_force(int /*vflag*/)
   if (shift_flag)
     compute_vshift->compute_peratom();
 
-  // Remove extra shifting/no force options
+  // Remove temporary options
   int *mask = atom->mask;
   int *status = atom->status;
   int nall = atom->nlocal + atom->nghost;
-  for (int i = 0; i < nall; i++) {
+  for (int i = 0; i < nall; i++)
-    if (mask[i] & groupbit) {
+    if (mask[i] & groupbit)
-      status[i] &= ~STATUS_NO_FORCE;
+      status[i] &= OPTIONSMASK;
-
-      if (status[i] & STATUS_FLUID)
-        status[i] &= ~STATUS_SHIFT;
-    }
-  }
 
   // Calculate surfaces, update status
   if (surface_flag) compute_surface->compute_peratom();
@@ -433,7 +429,7 @@ void FixRHEO::final_integrate()
   // Update velocity
   for (i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
-      if (status[i] & STATUS_NO_FORCE) continue;
+      if (status[i] & STATUS_NO_INTEGRATION) continue;
 
       if (rmass_flag) {
         dtfm = dtf / rmass[i];
@@ -451,8 +447,8 @@ void FixRHEO::final_integrate()
   if (!rhosum_flag) {
     for (i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
-        if (status[i] & STATUS_NO_FORCE) continue;
+        if (status[i] & STATUS_NO_INTEGRATION) continue;
-        if (!(status[i] & STATUS_FLUID)) continue;
+        if (status[i] & PHASECHECK) continue;
 
         divu = 0;
         for (a = 0; a < dim; a++) {

src/RHEO/fix_rheo.h

@@ -74,22 +74,27 @@ namespace RHEO_NS {
   // Status variables
   enum Status{
     // Phase status
-    STATUS_FLUID = 1 << 0,
+    STATUS_SOLID = 1 << 0,
-    STATUS_SOLID = 1 << 1,
+    STATUS_REACTIVE = 1 << 1,
-    STATUS_REACTIVE = 1 << 2,
+
-    STATUS_FREEZING = 1 << 3,
     // Surface status
-    STATUS_BULK = 1 << 4,
+    STATUS_BULK = 1 << 2,
-    STATUS_LAYER = 1 << 5,
+    STATUS_LAYER = 1 << 3,
-    STATUS_SURFACE = 1 << 6,
+    STATUS_SURFACE = 1 << 4,
-    STATUS_SPLASH = 1 << 7,
+    STATUS_SPLASH = 1 << 5,
+
     // Temporary status options - reset in preforce
-    STATUS_SHIFT = 1 << 8,
+    STATUS_NO_SHIFT = 1 << 6,
-    STATUS_NO_FORCE = 1 << 9
+    STATUS_NO_INTEGRATION = 1 << 7,
+    STATUS_FREEZING = 1 << 8
   };
 
-  #define PHASEMASK 0xFFFFFFF0;
+  // Masks and their inverses
-  #define SURFACEMASK 0xFFFFFF0F;
+  #define PHASEMASK 0xFFFFFFFC
+  #define PHASECHECK 0x00000003
+  #define SURFACEMASK 0xFFFFFFC3
+  #define SURFACECHECK 0x0000003C
+  #define OPTIONSMASK 0xFFFFFE3F
 
 }    // namespace RHEO_NS
 }    // namespace LAMMPS_NS

src/RHEO/fix_rheo_pressure.cpp

@@ -43,9 +43,7 @@ FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 4) error->all(FLERR,"Illegal fix command");
 
   pressure_style = NONE;
-
   comm_forward = 1;
-  nmax_store = 0;
 
   // Currently can only have one instance of fix rheo/pressure
   if (igroup != 0)
@@ -73,10 +71,6 @@ FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) :
 
 FixRHEOPressure::~FixRHEOPressure()
 {
-  // Remove custom property if it exists
-  int tmp1, tmp2, index;
-  index = atom->find_custom("rheo_pressure", tmp1, tmp2);
-  if (index != -1) atom->remove_custom(index, 1, 0);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -110,20 +104,6 @@ void FixRHEOPressure::init()
 void FixRHEOPressure::setup_pre_force(int /*vflag*/)
 {
   fix_rheo->pressure_fix_defined = 1;
-
-  // Create pressure array if it doesn't already exist
-  // Create a custom atom property so it works with compute property/atom
-  // Do not create grow callback as there's no reason to copy/exchange data
-  // Manually grow if nmax_store exceeded
-
-  int tmp1, tmp2;
-  int index = atom->find_custom("rheo_pressure", tmp1, tmp2);
-  if (index == -1) {
-    index = atom->add_custom("rheo_pressure", 1, 0);
-    nmax_store = atom->nmax;
-  }
-  pressure = atom->dvector[index];
-
   pre_force(0);
 }
 
@@ -138,14 +118,10 @@ void FixRHEOPressure::pre_force(int /*vflag*/)
 
   int *mask = atom->mask;
   double *rho = atom->rho;
+  double *pressure = atom->pressure;
 
   int nlocal = atom->nlocal;
 
-  if (nmax_store < atom->nmax) {
-    memory->grow(pressure, atom->nmax, "atom:rheo_pressure");
-    nmax_store = atom->nmax;
-  }
-
   for (i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
       if (pressure_style == LINEAR) {
@@ -170,6 +146,7 @@ int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf,
                                         int /*pbc_flag*/, int * /*pbc*/)
 {
   int i,j,k,m;
+  double *pressure = atom->pressure;
   m = 0;
 
   for (i = 0; i < n; i++) {
@@ -184,6 +161,7 @@ int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf,
 void FixRHEOPressure::unpack_forward_comm(int n, int first, double *buf)
 {
   int i, k, m, last;
+  double *pressure = atom->pressure;
 
   m = 0;
   last = first + n;
@@ -210,12 +188,3 @@ double FixRHEOPressure::calc_pressure(double rho)
   }
   return rho;
 }
-
-/* ---------------------------------------------------------------------- */
-
-double FixRHEOPressure::memory_usage()
-{
-  double bytes = 0.0;
-  bytes += (size_t) nmax_store * sizeof(double);
-  return bytes;
-}

src/RHEO/fix_rheo_pressure.h

@@ -34,14 +34,11 @@ class FixRHEOPressure : public Fix {
   void pre_force(int) override;
   int pack_forward_comm(int, int *, double *, int, int *) override;
   void unpack_forward_comm(int, int, double *) override;
-  double memory_usage() override;
   double calc_pressure(double);
 
  private:
   double c_cubic, csq, rho0, rho0inv;
-  double *pressure;
   int pressure_style;
-  int nmax_store;
 
   class FixRHEO *fix_rheo;
 };

src/RHEO/fix_rheo_thermal.cpp

@@ -205,7 +205,7 @@ void FixRHEOThermal::initial_integrate(int /*vflag*/)
     nlocal = atom->nfirst;
 
   for (i = 0; i < nlocal; i++) {
-    if (!(status[i] & STATUS_SHIFT)) continue;
+    if (status[i] & STATUS_NO_SHIFT) continue;
 
     if (mask[i] & groupbit) {
       for (a = 0; a < dim; a++) {
@@ -231,7 +231,7 @@ void FixRHEOThermal::post_integrate()
   //Integrate temperature and check status
   for (int i = 0; i < atom->nlocal; i++) {
     if (mask[i] & groupbit) {
-      if (status[i] & STATUS_NO_FORCE) continue;
+      if (status[i] & STATUS_NO_INTEGRATION) continue;
 
       cvi = calc_cv(i);
       temperature[i] += dtf * heatflow[i] / cvi;
@@ -245,11 +245,17 @@ void FixRHEOThermal::post_integrate()
         }
 
         if (Ti > Tci) {
-          status[i] &= PHASEMASK;
+          // If solid, melt
-          status[i] |= STATUS_FLUID;
+          if (status[i] & STATUS_SOLID) {
-        } else if (!(status[i] & STATUS_SOLID)) {
+            status[i] &= PHASEMASK;
-          status[i] &= PHASEMASK;
+          }
-          status[i] |= STATUS_FREEZING;
+        } else {
+          // If fluid, freeze
+          if (!(status[i] & STATUS_SOLID)) {
+            status[i] &= PHASEMASK;
+            status[i] |= STATUS_SOLID;
+            status[i] |= STATUS_FREEZING;
+          }
         }
       }
     }
@@ -300,7 +306,7 @@ void FixRHEOThermal::final_integrate()
   //Integrate temperature and check status
   for (int i = 0; i < atom->nlocal; i++) {
     if (mask[i] & groupbit) {
-      if (status[i] & STATUS_NO_FORCE) continue;
+      if (status[i] & STATUS_NO_INTEGRATION) continue;
 
       cvi = calc_cv(i);
       temperature[i] += dtf * heatflow[i] / cvi;

src/RHEO/pair_rheo.cpp

@@ -120,6 +120,16 @@ void PairRHEO::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
+  for (a = 0; a < 3; a++) {
+    vi[a] = 0.0;
+    vj[a] = 0.0;
+    du[a] = 0.0;
+    fv[a] = 0.0;
+    dfp[a] = 0.0;
+    fsolid[a] = 0.0;
+    ft[0] = 0.0;
+  }
+
   // loop over neighbors of my atoms
 
   for (ii = 0; ii < inum; ii++) {
@@ -132,7 +142,7 @@ void PairRHEO::compute(int eflag, int vflag)
     jnum = numneigh[i];
     imass = mass[itype];
     etai = viscosity[i];
-    fluidi = status[i] & STATUS_FLUID;
+    fluidi = !(status[i] & PHASECHECK);
     if (thermal_flag) {
       kappai = conductivity[i];
       Ti = temperature[i];
@@ -154,7 +164,7 @@ void PairRHEO::compute(int eflag, int vflag)
 
         jmass = mass[jtype];
         etaj = viscosity[j];
-        fluidj = status[j] & STATUS_FLUID;
+        fluidj = !(status[j] & PHASECHECK);
         if (thermal_flag) {
           Tj = temperature[j];
           kappaj = conductivity[j];
@@ -186,25 +196,27 @@ void PairRHEO::compute(int eflag, int vflag)
         Pi = pressure[i];
         Pj = pressure[j];
         fmag = 0;
-        if (fluidi && (!fluidj)) {
+        if (interface_flag) {
-          compute_interface->correct_v(vi, vj, i, j);
+          if (fluidi && (!fluidj)) {
-          rhoj = compute_interface->correct_rho(j, i);
+            compute_interface->correct_v(vi, vj, i, j);
-          Pj = fix_pressure->calc_pressure(rhoj);
+            rhoj = compute_interface->correct_rho(j, i);
+            Pj = fix_pressure->calc_pressure(rhoj);
 
-          if ((chi[j] > 0.9) && (r < (h * 0.5)))
+            if ((chi[j] > 0.9) && (r < (h * 0.5)))
-            fmag = (chi[j] - 0.9) * (h * 0.5 - r) * rho0 * csq * h * rinv;
+              fmag = (chi[j] - 0.9) * (h * 0.5 - r) * rho0 * csq * h * rinv;
 
-        } else if ((!fluidi) && fluidj) {
+          } else if ((!fluidi) && fluidj) {
-          compute_interface->correct_v(vj, vi, j, i);
+            compute_interface->correct_v(vj, vi, j, i);
-          rhoi = compute_interface->correct_rho(i, j);
+            rhoi = compute_interface->correct_rho(i, j);
-          Pi = fix_pressure->calc_pressure(rhoi);
+            Pi = fix_pressure->calc_pressure(rhoi);
 
-          if (chi[i] > 0.9 && r < (h * 0.5))
+            if (chi[i] > 0.9 && r < (h * 0.5))
-            fmag = (chi[i] - 0.9) * (h * 0.5 - r) * rho0 * csq * h * rinv;
+              fmag = (chi[i] - 0.9) * (h * 0.5 - r) * rho0 * csq * h * rinv;
 
-        } else if ((!fluidi) && (!fluidj)) {
+          } else if ((!fluidi) && (!fluidj)) {
-          rhoi = rho0;
+            rhoi = rho0;
-          rhoj = rho0;
+            rhoj = rho0;
+          }
         }
 
         // Repel if close to inner solid particle
@@ -234,7 +246,7 @@ void PairRHEO::compute(int eflag, int vflag)
           sub3(vi, vj, du);
 
           //Add artificial viscous pressure if required
-          if (artificial_visc_flag && pair_avisc_flag){
+          if (artificial_visc_flag && pair_avisc_flag) {
             //Interpolate velocities to midpoint and use this difference for artificial viscosity
             for (a = 0; a < dim; a++)
               for (b = 0; b < dim; b++)
@@ -328,6 +340,7 @@ void PairRHEO::compute(int eflag, int vflag)
       }
     }
   }
+
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
@@ -421,6 +434,7 @@ void PairRHEO::setup()
   compute_grad = fix_rheo->compute_grad;
   compute_interface = fix_rheo->compute_interface;
   thermal_flag = fix_rheo->thermal_flag;
+  interface_flag = fix_rheo->interface_flag;
   csq = fix_rheo->csq;
   rho0 = fix_rheo->rho0;
 

src/RHEO/pair_rheo.h

@@ -42,6 +42,7 @@ class PairRHEO : public Pair {
   int artificial_visc_flag;
   int rho_damp_flag;
   int thermal_flag;
+  int interface_flag;
 
   void allocate();