whitespace

src/KOKKOS/fix_cmap_kokkos.cpp

@@ -56,6 +56,7 @@ FixCMAPKokkos<DeviceType>::FixCMAPKokkos(LAMMPS *lmp, int narg, char **arg) :
   datamask_modify = F_MASK;
 
   // allocate memory for CMAP data
+
   memoryKK->create_kokkos(k_g_axis,g_axis,CMAPDIM,"cmap:g_axis");
   memoryKK->create_kokkos(k_cmapgrid,cmapgrid,CMAPMAX,CMAPDIM,CMAPDIM,"cmap:grid");
   memoryKK->create_kokkos(k_d1cmapgrid,d1cmapgrid,CMAPMAX,CMAPDIM,CMAPDIM,"cmap:d1grid");
@@ -69,6 +70,7 @@ FixCMAPKokkos<DeviceType>::FixCMAPKokkos(LAMMPS *lmp, int narg, char **arg) :
   d_d12cmapgrid = k_d12cmapgrid.template view<DeviceType>();
 
   // read and setup CMAP data
+
   read_grid_map(arg[3]);
 
   int i = 0;
@@ -88,6 +90,7 @@ FixCMAPKokkos<DeviceType>::FixCMAPKokkos(LAMMPS *lmp, int narg, char **arg) :
   for( int i=0 ; i<CMAPMAX ; i++ ) {
 
     // pre-compute the derivatives of the maps
+
     set_map_derivatives(cmapgrid[i],d1cmapgrid[i],d2cmapgrid[i],d12cmapgrid[i]);
 
     for( int j=0 ; j<CMAPDIM ; j++ ) {
@@ -111,7 +114,6 @@ FixCMAPKokkos<DeviceType>::FixCMAPKokkos(LAMMPS *lmp, int narg, char **arg) :
   k_d1cmapgrid.template sync<DeviceType>();
   k_d2cmapgrid.template sync<DeviceType>();
   k_d12cmapgrid.template sync<DeviceType>();
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -136,7 +138,6 @@ FixCMAPKokkos<DeviceType>::~FixCMAPKokkos()
   memoryKK->destroy_kokkos(k_crossterm_atom5,crossterm_atom5);
 
   memoryKK->destroy_kokkos(d_crosstermlist);
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -148,6 +149,7 @@ void FixCMAPKokkos<DeviceType>::init()
     error->all(FLERR,"Cannot yet use respa with Kokkos");
 
   // on KOKKOS, allocate enough for all crossterms on each GPU to avoid grow operation in device code
+
   maxcrossterm = ncmap;
   memoryKK->create_kokkos(d_crosstermlist,maxcrossterm,CMAPMAX,"cmap:crosstermlist");
 }
@@ -159,7 +161,6 @@ void FixCMAPKokkos<DeviceType>::init()
 template<class DeviceType>
 void FixCMAPKokkos<DeviceType>::pre_neighbor()
 {
-
   atomKK->sync(execution_space,X_MASK);
   d_x = atomKK->k_x.view<DeviceType>();
   int nlocal = atomKK->nlocal;
@@ -179,14 +180,12 @@ void FixCMAPKokkos<DeviceType>::pre_neighbor()
   copymode = 1;
   Kokkos::parallel_scan(Kokkos::RangePolicy<DeviceType,TagFixCmapPreNeighbor>(0,nlocal),*this,ncrosstermlist);
   copymode = 0;
-
 }
 
 template<class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPreNeighbor, const int i, int &l_ncrosstermlist, const bool is_final ) const
 {
-
   for( int m = 0; m < d_num_crossterm(i); m++) {
 
     int atom1 = AtomKokkos::map_kokkos<DeviceType>(d_crossterm_atom1(i,m),map_style,k_map_array,k_map_hash);
@@ -297,6 +296,7 @@ void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, dou
   double vb45z = d_x(i4,2) - d_x(i5,2);
 
   // calculate normal vectors for planes that define the dihedral angles
+
   double a1x = vb12y*vb23z - vb12z*vb23y;
   double a1y = vb12z*vb23x - vb12x*vb23z;
   double a1z = vb12x*vb23y - vb12y*vb23x;
@@ -325,6 +325,7 @@ void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, dou
   if (a1sq<0.0001 || b1sq<0.0001 || a2sq<0.0001 || b2sq<0.0001) return;
 
   // vectors needed to calculate the cross-term dihedral angles
+
   double dpr21r32 = vb21x*vb32x + vb21y*vb32y + vb21z*vb32z;
   double dpr34r32 = vb34x*vb32x + vb34y*vb32y + vb34z*vb32z;
   double dpr32r43 = vb32x*vb43x + vb32y*vb43y + vb32z*vb43z;
@@ -388,8 +389,8 @@ void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, dou
   bc_interpol(phi,psi,li3,li4,gs,d1gs,d2gs,d12gs,E,dEdPhi,dEdPsi);
 
   // sum up cmap energy contributions
-
   // needed for compute_scalar()
+
   double engfraction = 0.2 * E;
   if (i1 < nlocal) ecmapKK += engfraction;
   if (i2 < nlocal) ecmapKK += engfraction;
@@ -479,6 +480,7 @@ void FixCMAPKokkos<DeviceType>::grow_arrays(int nmax)
   k_crossterm_atom5.template sync<LMPHostType>();
 
   // force reallocation on host
+
   k_num_crossterm.template modify<LMPHostType>();
   k_crossterm_type.template modify<LMPHostType>();
   k_crossterm_atom1.template modify<LMPHostType>();
@@ -877,8 +879,6 @@ void FixCMAPKokkos<DeviceType>::bc_interpol(double x1, double x2, int low1, int
   dEdPsi *= (180.0/MY_PI/CMAPDX);
 }
 
-
-
 /* ----------------------------------------------------------------------
    return local index of atom J or any of its images that is closest to atom I
    if J is not a valid index like -1, just return it
@@ -917,7 +917,6 @@ int FixCMAPKokkos<DeviceType>::closest_image(const int i, int j) const
   return closest;
 }
 
-
 namespace LAMMPS_NS {
 template class FixCMAPKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU

src/KOKKOS/fix_nve_limit_kokkos.cpp

@@ -120,7 +120,6 @@ void FixNVELimitKokkos<DeviceType>::initial_integrate(int /*vflag*/)
 
   ncount += d_ncount;
   atomKK->modified(execution_space, X_MASK | V_MASK );
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -190,7 +189,6 @@ void FixNVELimitKokkos<DeviceType>::final_integrate()
 
   ncount += d_ncount;
   atomKK->modified(execution_space, V_MASK );
-
 }
 
 /* ---------------------------------------------------------------------- */

src/KOKKOS/fix_recenter_kokkos.cpp

@@ -50,7 +50,6 @@ FixRecenterKokkos<DeviceType>::FixRecenterKokkos(LAMMPS *lmp, int narg, char **a
 template<class DeviceType>
 void FixRecenterKokkos<DeviceType>::initial_integrate(int /*vflag*/)
 {
-
   atomKK->sync(execution_space,datamask_read);
   int nlocal = atomKK->nlocal;
   if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
@@ -121,7 +120,6 @@ void FixRecenterKokkos<DeviceType>::initial_integrate(int /*vflag*/)
   atomKK->modified(execution_space,datamask_modify);
 }
 
-
 namespace LAMMPS_NS {
 template class FixRecenterKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU

src/KOKKOS/fix_wall_region_kokkos.cpp

@@ -91,8 +91,8 @@ void FixWallRegionKokkos<DeviceType>::post_force(int vflag)
   // initilize ewall after region->prematch(),
   //   so a dynamic region can access last timestep values
 
-  // energy intialize.
+  // energy intialize
-  // eflag is used to track whether wall energies have been communicated.
+  // eflag is used to track whether wall energies have been communicated
 
   eflag = 0;
   double result[10];
@@ -330,7 +330,6 @@ template <class DeviceType>
 KOKKOS_INLINE_FUNCTION
 void FixWallRegionKokkos<DeviceType>::v_tally(value_type result, int i, double *v) const
 {
-
   if (vflag_global) {
     result[4] += v[0];
     result[5] += v[1];
@@ -348,7 +347,6 @@ void FixWallRegionKokkos<DeviceType>::v_tally(value_type result, int i, double *
     Kokkos::atomic_add(&(d_vatom(i,4)),v[4]);
     Kokkos::atomic_add(&(d_vatom(i,5)),v[5]);
   }
-
 }
 
 namespace LAMMPS_NS {

src/KOKKOS/group_kokkos.cpp

@@ -71,7 +71,6 @@ double GroupKokkos<DeviceType>::mass(int igroup)
   return all;
 }
 
-
 /* ----------------------------------------------------------------------
    compute the center-of-mass coords of group of atoms
    masstotal = total mass

src/KOKKOS/math_special_kokkos.h

@@ -271,7 +271,6 @@ namespace MathSpecialKokkos {
     return v1[0] * v2[0] + v1[1] * v2[1] + v1[2] * v2[2];
   }
 
-
 }    // namespace MathSpecialKokkos
 }    // namespace LAMMPS_NS
 

src/KOKKOS/region_block_kokkos.h

@@ -98,6 +98,7 @@ class RegBlockKokkos : public RegBlock, public KokkosBase  {
 
     return ncontact;
   }
+
   Kokkos::View<Contact*, DeviceType> d_contact;
 
  private:
@@ -417,7 +418,6 @@ double find_closest_point(int i, double *x, double &xc, double &yc, double &zc)
     return d2min;
   }
 
-
 };
 
 }

src/KOKKOS/region_sphere_kokkos.cpp

@@ -75,7 +75,6 @@ void RegSphereKokkos<DeviceType>::operator()(TagRegSphereMatchAll, const int &i)
   }
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 namespace LAMMPS_NS {

src/MOLECULE/fix_cmap.cpp

@@ -131,6 +131,7 @@ FixCMAP::~FixCMAP()
   if (copymode) return;
 
   // unregister callbacks to this fix from Atom class
+
   atom->delete_callback(id,Atom::GROW);
   atom->delete_callback(id,Atom::RESTART);
 

src/region.cpp

@@ -50,6 +50,7 @@ Region::Region(LAMMPS *lmp, int /*narg*/, char **arg) :
 Region::~Region()
 {
   if (copymode) return;
+
   delete[] id;
   delete[] style;
   delete[] xstr;

src/region_block.cpp

@@ -262,6 +262,7 @@ RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) :
 RegBlock::~RegBlock()
 {
   if (copymode) return;
+
   delete[] xlostr;
   delete[] xhistr;
   delete[] ylostr;

src/region_sphere.cpp

@@ -102,6 +102,7 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
 RegSphere::~RegSphere()
 {
   if (copymode) return;
+
   delete[] xstr;
   delete[] ystr;
   delete[] zstr;