make removed DOF computation large system compatible

src/EFF/fix_langevin_eff.cpp

@@ -137,7 +137,7 @@ void FixLangevinEff::post_force_no_tally()
   dof = domain->dimension * particles;
   fix_dof = 0;
   for (int i = 0; i < modify->nfix; i++)
-    fix_dof += modify->fix[i]->dof(igroup);
+    fix_dof += (int)modify->fix[i]->dof(igroup);
 
   // extra_dof = domain->dimension
   dof -= domain->dimension + fix_dof;
@@ -306,7 +306,7 @@ void FixLangevinEff::post_force_tally()
   dof = domain->dimension * particles;
   fix_dof = 0;
   for (int i = 0; i < modify->nfix; i++)
-    fix_dof += modify->fix[i]->dof(igroup);
+    fix_dof += (int)modify->fix[i]->dof(igroup);
 
   // extra_dof = domain->dimension
   dof -= domain->dimension + fix_dof;

src/KOKKOS/fix_shake_kokkos.cpp

@@ -525,7 +525,7 @@ void FixShakeKokkos<DeviceType>::operator()(TagFixShakePostForce<NEIGHFLAG,EVFLA
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-int FixShakeKokkos<DeviceType>::dof(int igroup)
+bigint FixShakeKokkos<DeviceType>::dof(int igroup)
 {
   d_mask = atomKK->k_mask.view<DeviceType>();
   d_tag = atomKK->k_tag.view<DeviceType>();
@@ -538,7 +538,7 @@ int FixShakeKokkos<DeviceType>::dof(int igroup)
   // count dof in a cluster if and only if
   // the central atom is in group and atom i is the central atom
 
-  int n = 0;
+  bigint n = 0;
   {
     // local variables for lambda capture
 
@@ -549,7 +549,7 @@ int FixShakeKokkos<DeviceType>::dof(int igroup)
     auto groupbit = group->bitmask[igroup];
 
     Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(0,nlocal),
-     LAMMPS_LAMBDA(const int& i, int& n) {
+     LAMMPS_LAMBDA(const int& i, bigint& n) {
       if (!(mask[i] & groupbit)) return;
       if (d_shake_flag[i] == 0) return;
       if (d_shake_atom(i,0) != tag[i]) return;
@@ -560,8 +560,8 @@ int FixShakeKokkos<DeviceType>::dof(int igroup)
     },n);
   }
 
-  int nall;
+  bigint nall;
-  MPI_Allreduce(&n,&nall,1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(&n,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
   return nall;
 }
 

src/KOKKOS/fix_shake_kokkos.h

@@ -44,8 +44,6 @@ struct TagFixShakeUnpackExchange{};
 template<class DeviceType>
 class FixShakeKokkos : public FixShake, public KokkosBase {
 
- //friend class FixEHEX;
-
  public:
   typedef DeviceType device_type;
   typedef EV_FLOAT value_type;
@@ -77,7 +75,7 @@ class FixShakeKokkos : public FixShake, public KokkosBase {
   void shake_end_of_step(int vflag) override;
   void correct_coordinates(int vflag) override;
 
-  int dof(int) override;
+  bigint dof(int) override;
 
   void unconstrained_update() override;
 

src/LATBOLTZ/fix_lb_fluid.cpp

@@ -4430,9 +4430,9 @@ void FixLbFluid::calc_MPT(double &totalmass, double totalmomentum[3], double &Ta
 ------------------------------------------------------------------------- */
 /* ---------------------------------------------------------------------- */
 
-int FixLbFluid::adjust_dof_fix() /* Based on same private method in compute class */
+bigint FixLbFluid::adjust_dof_fix() /* Based on same private method in compute class */
 {                                   /* altered to return fix_dof */
-  int fix_dof = 0;
+  bigint fix_dof = 0;
   for (auto &ifix : modify->get_fix_list())
     if (ifix->dof_flag) fix_dof += ifix->dof(igroup);
   return fix_dof;

src/LATBOLTZ/fix_lb_fluid.h

@@ -182,7 +182,7 @@ class FixLbFluid : public Fix {
   void calc_fluidforceII(void);
   void calc_fluidforceweight(void);
 
-  int adjust_dof_fix();
+  bigint adjust_dof_fix();
   double dof_compute();
 
   /* nanopit parameters */

src/MANIFOLD/fix_nve_manifold_rattle.cpp

@@ -287,21 +287,21 @@ void FixNVEManifoldRattle::update_var_params()
 
 /* -----------------------------------------------------------------------------
    ---------------------------------------------------------------------------*/
-int FixNVEManifoldRattle::dof(int /*igroup*/)
+bigint FixNVEManifoldRattle::dof(int /*igroup*/)
 {
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
-  int natoms = 0;
+  bigint natoms = 0;
   for (int i = 0; i < nlocal; ++i) {
     if (mask[i] & groupbit) ++natoms;
   }
 
-  int dofs;
+  bigint dofs;
-  MPI_Allreduce( &natoms, &dofs, 1, MPI_INT, MPI_SUM, world );
+  MPI_Allreduce( &natoms, &dofs, 1, MPI_LMP_BIGINT, MPI_SUM, world );
 
   // Make sure that, if there is just no or one atom, no dofs are subtracted,
   // since for the first atom already 3 dofs are subtracted because of the
-  // centre of mass corrections:
+  // center of mass corrections:
   if (dofs <= 1) dofs = 0;
   stats.dofs_removed = dofs;
 

src/MANIFOLD/fix_nve_manifold_rattle.h

@@ -75,7 +75,7 @@ class FixNVEManifoldRattle : public Fix {
   void init() override;
   void reset_dt() override;
   void end_of_step() override;
-  int dof(int) override;
+  bigint dof(int) override;
   void setup(int) override {}    // Not needed for fixNVE but is for fixNVT
   double memory_usage() override;
 

src/POEMS/fix_poems.cpp

@@ -855,7 +855,7 @@ void FixPOEMS::pre_neighbor() {}
    count # of degrees-of-freedom removed by fix_poems for atoms in igroup
 ------------------------------------------------------------------------- */
 
-int FixPOEMS::dof(int igroup)
+bigint FixPOEMS::dof(int igroup)
 {
   int groupbit = group->bitmask[igroup];
 
@@ -877,17 +877,17 @@ int FixPOEMS::dof(int igroup)
 
   // remove 3N - 6 dof for each rigid body if at least 2 atoms are in igroup
 
-  int n = 0;
+  bigint n = 0;
   for (int ibody = 0; ibody < nbody; ibody++)
     if (nall[ibody] > 2) n += 3 * nall[ibody] - 6;
 
   // subtract 3 additional dof for each joint if atom is also in igroup
 
-  int m = 0;
+  bigint m = 0;
   for (int i = 0; i < nlocal; i++)
     if (natom2body[i] > 1 && (mask[i] & groupbit)) m += 3 * (natom2body[i] - 1);
-  int mall;
+  bigint mall;
-  MPI_Allreduce(&m, &mall, 1, MPI_INT, MPI_SUM, world);
+  MPI_Allreduce(&m, &mall, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   n += mall;
 
   // delete local memory

src/POEMS/fix_poems.h

@@ -47,7 +47,7 @@ class FixPOEMS : public Fix {
   double memory_usage() override;
 
   void pre_neighbor() override;
-  int dof(int) override;
+  bigint dof(int) override;
   void deform(int) override;
   int modify_param(int, char **) override;
   void reset_dt() override;

src/RIGID/fix_rigid.cpp

@@ -1247,7 +1247,7 @@ void FixRigid::enforce2d()
    return total count of DOF
 ------------------------------------------------------------------------- */
 
-int FixRigid::dof(int tgroup)
+bigint FixRigid::dof(int tgroup)
 {
   // cannot count DOF correctly unless setup_bodies_static() has been called
 
@@ -1306,7 +1306,7 @@ int FixRigid::dof(int tgroup)
   // 3d body with any finite-size M should have 6 dof, remove (3N+6M) - 6
   // 2d body with any finite-size M should have 3 dof, remove (2N+3M) - 3
 
-  int n = 0;
+  bigint n = 0;
   nlinear = 0;
   if (domain->dimension == 3) {
     for (int ibody = 0; ibody < nbody; ibody++)

src/RIGID/fix_rigid.h

@@ -48,7 +48,7 @@ class FixRigid : public Fix {
 
   void setup_pre_neighbor() override;
   void pre_neighbor() override;
-  int dof(int) override;
+  bigint dof(int) override;
   void deform(int) override;
   void reset_dt() override;
   void zero_momentum() override;

src/RIGID/fix_rigid_small.cpp

@@ -1123,7 +1123,7 @@ void FixRigidSmall::enforce2d()
    return total count of DOF
 ------------------------------------------------------------------------- */
 
-int FixRigidSmall::dof(int tgroup)
+bigint FixRigidSmall::dof(int tgroup)
 {
   int i,j;
 
@@ -1195,7 +1195,7 @@ int FixRigidSmall::dof(int tgroup)
 
   double *inertia;
 
-  int n = 0;
+  bigint n = 0;
   nlinear = 0;
   if (domain->dimension == 3) {
     for (int ibody = 0; ibody < nlocal_body; ibody++) {
@@ -1216,8 +1216,8 @@ int FixRigidSmall::dof(int tgroup)
 
   memory->destroy(counts);
 
-  int nall;
+  bigint nall;
-  MPI_Allreduce(&n,&nall,1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(&n,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
   return nall;
 }
 

src/RIGID/fix_rigid_small.h

@@ -54,7 +54,7 @@ class FixRigidSmall : public Fix {
 
   void setup_pre_neighbor() override;
   void pre_neighbor() override;
-  int dof(int) override;
+  bigint dof(int) override;
   void deform(int) override;
   void reset_dt() override;
   void zero_momentum() override;

src/RIGID/fix_shake.cpp

@@ -755,7 +755,7 @@ void FixShake::min_post_force(int vflag)
    count # of degrees-of-freedom removed by SHAKE for atoms in igroup
 ------------------------------------------------------------------------- */
 
-int FixShake::dof(int igroup)
+bigint FixShake::dof(int igroup)
 {
   int groupbit = group->bitmask[igroup];
 
@@ -766,7 +766,7 @@ int FixShake::dof(int igroup)
   // count dof in a cluster if and only if
   // the central atom is in group and atom i is the central atom
 
-  int n = 0;
+  bigint n = 0;
   for (int i = 0; i < nlocal; i++) {
     if (!(mask[i] & groupbit)) continue;
     if (shake_flag[i] == 0) continue;
@@ -777,8 +777,8 @@ int FixShake::dof(int igroup)
     else if (shake_flag[i] == 4) n += 3;
   }
 
-  int nall;
+  bigint nall;
-  MPI_Allreduce(&n,&nall,1,MPI_INT,MPI_SUM,world);
+  MPI_Allreduce(&n,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
   return nall;
 }
 

src/RIGID/fix_shake.h

@@ -59,7 +59,7 @@ class FixShake : public Fix {
   virtual void correct_coordinates(int vflag);
   virtual void correct_velocities();
 
-  int dof(int) override;
+  bigint dof(int) override;
   void reset_dt() override;
   void *extract(const char *, int &) override;
   double compute_scalar() override;

src/compute.cpp

@@ -83,7 +83,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) :
 
   extra_dof = domain->dimension;
   dynamic_user = 0;
-  fix_dof = 0;
+  fix_dof = 0.0;
 
   // setup list of timesteps
 

src/fix.h

@@ -236,7 +236,7 @@ class Fix : protected Pointers {
   virtual double compute_vector(int) { return 0.0; }
   virtual double compute_array(int, int) { return 0.0; }
 
-  virtual int dof(int) { return 0; }
+  virtual bigint dof(int) { return 0; }
   virtual void deform(int) {}
   virtual void reset_target(double) {}
   virtual void reset_dt() {}