fix up some comments
This commit is contained in:
@ -321,7 +321,7 @@ void BodyRoundedPolygon::data_body(int ibonus, int ninteger, int ndouble,
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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pack data struct for one body into buf for writing to data file
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pack data struct for one body into buf for writing to data file
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if buf is nullptr, just return buffer size
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if buf is a null pointer, just return buffer size
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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int BodyRoundedPolygon::pack_data_body(tagint atomID, int ibonus, double *buf)
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int BodyRoundedPolygon::pack_data_body(tagint atomID, int ibonus, double *buf)
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@ -373,7 +373,7 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble,
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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pack data struct for one body into buf for writing to data file
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pack data struct for one body into buf for writing to data file
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if buf is nullptr, just return buffer size
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if buf is a null pointer, just return buffer size
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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int BodyRoundedPolyhedron::pack_data_body(tagint atomID, int ibonus, double *buf)
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int BodyRoundedPolyhedron::pack_data_body(tagint atomID, int ibonus, double *buf)
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@ -226,7 +226,7 @@ void FixWallBodyPolygon::post_force(int /*vflag*/)
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// dx,dy,dz = signed distance from wall
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// dx,dy,dz = signed distance from wall
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// for rotating cylinder, reset vwall based on particle position
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// for rotating cylinder, reset vwall based on particle position
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// skip atom if not close enough to wall
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// skip atom if not close enough to wall
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// if wall was set to nullptr, it's skipped since lo/hi are infinity
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// if wall was set to a null pointer, it's skipped since lo/hi are infinity
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// compute force and torque on atom if close enough to wall
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// compute force and torque on atom if close enough to wall
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// via wall potential matched to pair potential
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// via wall potential matched to pair potential
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@ -233,7 +233,7 @@ void FixWallBodyPolyhedron::post_force(int /*vflag*/)
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// dx,dy,dz = signed distance from wall
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// dx,dy,dz = signed distance from wall
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// for rotating cylinder, reset vwall based on particle position
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// for rotating cylinder, reset vwall based on particle position
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// skip atom if not close enough to wall
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// skip atom if not close enough to wall
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// if wall was set to nullptr, it's skipped since lo/hi are infinity
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// if wall was set to a null pointer, it's skipped since lo/hi are infinity
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// compute force and torque on atom if close enough to wall
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// compute force and torque on atom if close enough to wall
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// via wall potential matched to pair potential
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// via wall potential matched to pair potential
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@ -1880,7 +1880,7 @@ void PairBodyRoundedPolyhedron::project_pt_plane(const double* q,
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face_index = face index of the body
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face_index = face index of the body
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xmi = atom i's coordinates
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xmi = atom i's coordinates
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q1 = tested point on the face (e.g. the projection of a point)
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q1 = tested point on the face (e.g. the projection of a point)
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q2 = another point (can be nullptr) for face-edge intersection
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q2 = another point (can be a null pointer) for face-edge intersection
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Output:
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Output:
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inside1 = 1 if q1 is inside the polygon, 0 otherwise
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inside1 = 1 if q1 is inside the polygon, 0 otherwise
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inside2 = 1 if q2 is inside the polygon, 0 otherwise
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inside2 = 1 if q2 is inside the polygon, 0 otherwise
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@ -117,7 +117,7 @@ void PPPMGPU::init()
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// thru its deallocate(), allocate()
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// thru its deallocate(), allocate()
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// NOTE: could free density_brick and vdxyz_brick after PPPM allocates them,
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// NOTE: could free density_brick and vdxyz_brick after PPPM allocates them,
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// before allocating db_gpu and vd_brick down below, if don't need,
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// before allocating db_gpu and vd_brick down below, if don't need,
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// if do this, make sure to set them to nullptr
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// if do this, make sure to set them to a null pointer
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destroy_3d_offset(density_brick_gpu,nzlo_out,nylo_out);
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destroy_3d_offset(density_brick_gpu,nzlo_out,nylo_out);
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destroy_3d_offset(vd_brick,nzlo_out,nylo_out);
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destroy_3d_offset(vd_brick,nzlo_out,nylo_out);
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@ -416,7 +416,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
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mass_rigid = nullptr;
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mass_rigid = nullptr;
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// initialize history as if particle is not touching region
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// initialize history as if particle is not touching region
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// history_one will be nullptr for wallstyle = REGION
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// history_one will be a null pointer for wallstyle = REGION
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if (use_history && history_one) {
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if (use_history && history_one) {
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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@ -576,7 +576,7 @@ void FixWallGran::post_force(int /*vflag*/)
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// dx,dy,dz = signed distance from wall
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// dx,dy,dz = signed distance from wall
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// for rotating cylinder, reset vwall based on particle position
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// for rotating cylinder, reset vwall based on particle position
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// skip atom if not close enough to wall
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// skip atom if not close enough to wall
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// if wall was set to nullptr, it's skipped since lo/hi are infinity
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// if wall was set to a null pointer, it's skipped since lo/hi are infinity
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// compute force and torque on atom if close enough to wall
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// compute force and torque on atom if close enough to wall
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// via wall potential matched to pair potential
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// via wall potential matched to pair potential
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// set history if pair potential stores history
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// set history if pair potential stores history
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@ -103,7 +103,7 @@ class FixWallGran : public Fix {
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// rigid body masses for use in granular interactions
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// rigid body masses for use in granular interactions
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class Fix *fix_rigid; // ptr to rigid body fix, nullptr if none
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class Fix *fix_rigid; // ptr to rigid body fix, null pointer if none
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double *mass_rigid; // rigid mass for owned+ghost atoms
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double *mass_rigid; // rigid mass for owned+ghost atoms
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int nmax; // allocated size of mass_rigid
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int nmax; // allocated size of mass_rigid
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@ -61,7 +61,7 @@ class PairGranHookeHistory : public Pair {
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// storage of rigid body masses for use in granular interactions
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// storage of rigid body masses for use in granular interactions
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class Fix *fix_rigid; // ptr to rigid body fix, nullptr if none
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class Fix *fix_rigid; // ptr to rigid body fix, null pointer if none
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double *mass_rigid; // rigid mass for owned+ghost atoms
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double *mass_rigid; // rigid mass for owned+ghost atoms
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int nmax; // allocated size of mass_rigid
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int nmax; // allocated size of mass_rigid
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@ -56,7 +56,7 @@ class PairGranular : public Pair {
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// storage of rigid body masses for use in granular interactions
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// storage of rigid body masses for use in granular interactions
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class Fix *fix_rigid; // ptr to rigid body fix, nullptr if none
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class Fix *fix_rigid; // ptr to rigid body fix, null pointer if none
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double *mass_rigid; // rigid mass for owned+ghost atoms
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double *mass_rigid; // rigid mass for owned+ghost atoms
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int nmax; // allocated size of mass_rigid
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int nmax; // allocated size of mass_rigid
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@ -79,8 +79,8 @@ class FixStoreKIM : public Fix {
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private:
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private:
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void *simulator_model; // pointer to KIM simulator model class
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void *simulator_model; // pointer to KIM simulator model class
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void *model_name; // string of KIM model name
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void *model_name; // string of KIM model name
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void *model_units; // string of unit conversion origin or nullptr
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void *model_units; // string of unit conversion origin or null pointer
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void *user_units; // string of unit conversion target or nullptr
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void *user_units; // string of unit conversion target or null pointer
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};
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};
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}
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}
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@ -108,7 +108,7 @@ void KimInteractions::do_setup(int narg, char **arg)
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// check if we had a kim_init command by finding fix STORE/KIM
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// check if we had a kim_init command by finding fix STORE/KIM
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// retrieve model name and pointer to simulator model class instance.
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// retrieve model name and pointer to simulator model class instance.
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// validate model name if not given as nullptr.
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// validate model name if not given as null pointer.
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int ifix = modify->find_fix("KIM_MODEL_STORE");
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int ifix = modify->find_fix("KIM_MODEL_STORE");
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if (ifix >= 0) {
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if (ifix >= 0) {
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@ -282,7 +282,7 @@ int AtomKokkos::add_custom(const char *name, int flag)
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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remove a custom variable of type flag = 0/1 for int/double at index
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remove a custom variable of type flag = 0/1 for int/double at index
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free memory for vector and name and set ptrs to nullptr
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free memory for vector and name and set ptrs to a null pointer
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ivector/dvector and iname/dname lists never shrink
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ivector/dvector and iname/dname lists never shrink
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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@ -94,7 +94,7 @@ struct PairComputeFunctor {
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dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, typename NeedDup<NEIGHFLAG,device_type>::value >(c.d_vatom);
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dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, typename NeedDup<NEIGHFLAG,device_type>::value >(c.d_vatom);
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};
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};
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// Call cleanup_copy which sets allocations nullptr which are destructed by the PairStyle
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// Call cleanup_copy which sets allocations to null which are destructed by the PairStyle
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~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;};
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~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;};
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KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const {
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KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const {
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@ -74,7 +74,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
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thermo_virial = 1;
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thermo_virial = 1;
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// store ID of compute pe/atom used to generate Coulomb potential for LATTE
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// store ID of compute pe/atom used to generate Coulomb potential for LATTE
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// nullptr means LATTE will compute Coulombic potential
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// null pointer means LATTE will compute Coulombic potential
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coulomb = 0;
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coulomb = 0;
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id_pe = nullptr;
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id_pe = nullptr;
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@ -137,7 +137,7 @@ void DumpXTC::init_style()
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void DumpXTC::openfile()
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void DumpXTC::openfile()
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{
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{
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// XTC maintains it's own XDR file ptr
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// XTC maintains it's own XDR file ptr
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// set fp to nullptr so parent dump class will not use it
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// set fp to a null pointer so parent dump class will not use it
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fp = nullptr;
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fp = nullptr;
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if (me == 0)
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if (me == 0)
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@ -582,7 +582,7 @@ void PairMultiLucy::compute_table(Table *tb)
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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set all ptrs in a table to nullptr, so can be freed safely
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set all ptrs in a table to a null pointer, so can be freed safely
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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void PairMultiLucy::null_table(Table *tb)
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void PairMultiLucy::null_table(Table *tb)
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@ -727,7 +727,7 @@ void PairMultiLucyRX::compute_table(Table *tb)
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}
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}
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/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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set all ptrs in a table to nullptr, so can be freed safely
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set all ptrs in a table to a null pointer, so can be freed safely
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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void PairMultiLucyRX::null_table(Table *tb)
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void PairMultiLucyRX::null_table(Table *tb)
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@ -162,7 +162,7 @@ FixPhonon::FixPhonon(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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fft = new FFT3d(lmp,world,nz,ny,nx,0,nz-1,0,ny-1,nxlo,nxhi,0,nz-1,0,ny-1,nxlo,nxhi,0,0,&mysize,0);
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fft = new FFT3d(lmp,world,nz,ny,nx,0,nz-1,0,ny-1,nxlo,nxhi,0,nz-1,0,ny-1,nxlo,nxhi,0,0,&mysize,0);
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memory->create(fft_data, MAX(1,mynq)*2, "fix_phonon:fft_data");
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memory->create(fft_data, MAX(1,mynq)*2, "fix_phonon:fft_data");
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// allocate variables; MAX(1,... is used because nullptr buffer will result in error for MPI
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// allocate variables; MAX(1,... is used because a null buffer will result in error for MPI
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memory->create(RIloc,ngroup,(sysdim+1),"fix_phonon:RIloc");
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memory->create(RIloc,ngroup,(sysdim+1),"fix_phonon:RIloc");
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memory->create(RIall,ngroup,(sysdim+1),"fix_phonon:RIall");
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memory->create(RIall,ngroup,(sysdim+1),"fix_phonon:RIall");
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memory->create(Rsort,ngroup, sysdim, "fix_phonon:Rsort");
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memory->create(Rsort,ngroup, sysdim, "fix_phonon:Rsort");
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@ -2201,10 +2201,10 @@ void Atom::add_callback(int flag)
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int ifix;
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int ifix;
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// find the fix
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// find the fix
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// if find nullptr:
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// if find null pointer:
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// it's this one, since it is being replaced and has just been deleted
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// it's this one, since it is being replaced and has just been deleted
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// at this point in re-creation
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// at this point in re-creation
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// if don't find nullptr:
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// if don't find null pointer:
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// i is set to nfix = new one currently being added at end of list
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// i is set to nfix = new one currently being added at end of list
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for (ifix = 0; ifix < modify->nfix; ifix++)
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for (ifix = 0; ifix < modify->nfix; ifix++)
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@ -55,7 +55,7 @@ class Atom : protected Pointers {
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int firstgroup; // store atoms in this group first, -1 if unset
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int firstgroup; // store atoms in this group first, -1 if unset
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int nfirst; // # of atoms in first group on this proc
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int nfirst; // # of atoms in first group on this proc
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char *firstgroupname; // group-ID to store first, nullptr if unset
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char *firstgroupname; // group-ID to store first, null pointer if unset
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// --------------------------------------------------------------------
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// --------------------------------------------------------------------
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// 1st customization section: customize by adding new per-atom variable
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// 1st customization section: customize by adding new per-atom variable
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12
src/comm.cpp
12
src/comm.cpp
@ -888,7 +888,7 @@ rendezvous_irregular(int n, char *inbuf, int insize, int inorder, int *procs,
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if (inorder) nrvous = irregular->create_data_grouped(n,procs);
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if (inorder) nrvous = irregular->create_data_grouped(n,procs);
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else nrvous = irregular->create_data(n,procs);
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else nrvous = irregular->create_data(n,procs);
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// add 1 item to the allocated buffer size, so the returned pointer is not nullptr
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// add 1 item to the allocated buffer size, so the returned pointer is not a null pointer
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char *inbuf_rvous = (char *) memory->smalloc((bigint) nrvous*insize+1,
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char *inbuf_rvous = (char *) memory->smalloc((bigint) nrvous*insize+1,
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"rendezvous:inbuf");
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"rendezvous:inbuf");
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@ -925,7 +925,7 @@ rendezvous_irregular(int n, char *inbuf, int insize, int inorder, int *procs,
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nout = irregular->create_data_grouped(nrvous_out,procs_rvous);
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nout = irregular->create_data_grouped(nrvous_out,procs_rvous);
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else nout = irregular->create_data(nrvous_out,procs_rvous);
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else nout = irregular->create_data(nrvous_out,procs_rvous);
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// add 1 item to the allocated buffer size, so the returned pointer is not nullptr
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// add 1 item to the allocated buffer size, so the returned pointer is not a null pointer
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outbuf = (char *) memory->smalloc((bigint) nout*outsize+1,
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outbuf = (char *) memory->smalloc((bigint) nout*outsize+1,
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"rendezvous:outbuf");
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"rendezvous:outbuf");
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@ -967,7 +967,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
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if (!inorder) {
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if (!inorder) {
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memory->create(procs_a2a,nprocs,"rendezvous:procs");
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memory->create(procs_a2a,nprocs,"rendezvous:procs");
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// add 1 item to the allocated buffer size, so the returned pointer is not nullptr
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// add 1 item to the allocated buffer size, so the returned pointer is not a null pointer
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inbuf_a2a = (char *) memory->smalloc((bigint) n*insize+1,
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inbuf_a2a = (char *) memory->smalloc((bigint) n*insize+1,
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"rendezvous:inbuf");
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"rendezvous:inbuf");
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@ -1032,7 +1032,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
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}
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}
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// all2all comm of inbuf from caller decomp to rendezvous decomp
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// all2all comm of inbuf from caller decomp to rendezvous decomp
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// add 1 item to the allocated buffer size, so the returned pointer is not nullptr
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// add 1 item to the allocated buffer size, so the returned pointer is not a null pointer
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char *inbuf_rvous = (char *) memory->smalloc((bigint) nrvous*insize+1,
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char *inbuf_rvous = (char *) memory->smalloc((bigint) nrvous*insize+1,
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"rendezvous:inbuf");
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"rendezvous:inbuf");
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@ -1074,7 +1074,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
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if (!outorder) {
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if (!outorder) {
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memory->create(procs_a2a,nprocs,"rendezvous_a2a:procs");
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memory->create(procs_a2a,nprocs,"rendezvous_a2a:procs");
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// add 1 item to the allocated buffer size, so the returned pointer is not nullptr
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// add 1 item to the allocated buffer size, so the returned pointer is not a null pointer
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outbuf_a2a = (char *) memory->smalloc((bigint) nrvous_out*outsize+1,
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outbuf_a2a = (char *) memory->smalloc((bigint) nrvous_out*outsize+1,
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"rendezvous:outbuf");
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"rendezvous:outbuf");
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@ -1135,7 +1135,7 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
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// all2all comm of outbuf from rendezvous decomp back to caller decomp
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// all2all comm of outbuf from rendezvous decomp back to caller decomp
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// caller will free outbuf
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// caller will free outbuf
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// add 1 item to the allocated buffer size, so the returned pointer is not nullptr
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// add 1 item to the allocated buffer size, so the returned pointer is not a null pointer
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outbuf = (char *) memory->smalloc((bigint) nout*outsize+1,"rendezvous:outbuf");
|
outbuf = (char *) memory->smalloc((bigint) nout*outsize+1,"rendezvous:outbuf");
|
||||||
|
|
||||||
|
|||||||
@ -96,7 +96,7 @@ class ComputeChunkAtom : public Compute {
|
|||||||
class FixStore *fixstore;
|
class FixStore *fixstore;
|
||||||
|
|
||||||
class Fix *lockfix; // ptr to FixAveChunk that is locking out setups
|
class Fix *lockfix; // ptr to FixAveChunk that is locking out setups
|
||||||
// nullptr if no lock currently in place
|
// null pointer if no lock currently in place
|
||||||
bigint lockstart,lockstop; // timesteps for start and stop of locking
|
bigint lockstart,lockstop; // timesteps for start and stop of locking
|
||||||
|
|
||||||
bigint invoked_setup; // last timestep setup_chunks and nchunk calculated
|
bigint invoked_setup; // last timestep setup_chunks and nchunk calculated
|
||||||
|
|||||||
@ -202,7 +202,7 @@ Dump::~Dump()
|
|||||||
delete[] nameslist;
|
delete[] nameslist;
|
||||||
}
|
}
|
||||||
|
|
||||||
// XTC style sets fp to nullptr since it closes file in its destructor
|
// XTC style sets fp to a null pointer since it closes file in its destructor
|
||||||
|
|
||||||
if (multifile == 0 && fp != nullptr) {
|
if (multifile == 0 && fp != nullptr) {
|
||||||
if (compressed) {
|
if (compressed) {
|
||||||
|
|||||||
@ -69,7 +69,7 @@ void Error::universe_all(const std::string &file, int line, const std::string &s
|
|||||||
#ifdef LAMMPS_EXCEPTIONS
|
#ifdef LAMMPS_EXCEPTIONS
|
||||||
|
|
||||||
// allow commands if an exception was caught in a run
|
// allow commands if an exception was caught in a run
|
||||||
// update may be nullptr when catching command line errors
|
// update may be a null pointer when catching command line errors
|
||||||
|
|
||||||
if (update) update->whichflag = 0;
|
if (update) update->whichflag = 0;
|
||||||
|
|
||||||
@ -95,7 +95,7 @@ void Error::universe_one(const std::string &file, int line, const std::string &s
|
|||||||
#ifdef LAMMPS_EXCEPTIONS
|
#ifdef LAMMPS_EXCEPTIONS
|
||||||
|
|
||||||
// allow commands if an exception was caught in a run
|
// allow commands if an exception was caught in a run
|
||||||
// update may be nullptr when catching command line errors
|
// update may be a null pointer when catching command line errors
|
||||||
|
|
||||||
if (update) update->whichflag = 0;
|
if (update) update->whichflag = 0;
|
||||||
|
|
||||||
@ -143,7 +143,7 @@ void Error::all(const std::string &file, int line, const std::string &str)
|
|||||||
#ifdef LAMMPS_EXCEPTIONS
|
#ifdef LAMMPS_EXCEPTIONS
|
||||||
|
|
||||||
// allow commands if an exception was caught in a run
|
// allow commands if an exception was caught in a run
|
||||||
// update may be nullptr when catching command line errors
|
// update may be a null pointer when catching command line errors
|
||||||
|
|
||||||
if (update) update->whichflag = 0;
|
if (update) update->whichflag = 0;
|
||||||
|
|
||||||
@ -192,7 +192,7 @@ void Error::one(const std::string &file, int line, const std::string &str)
|
|||||||
#ifdef LAMMPS_EXCEPTIONS
|
#ifdef LAMMPS_EXCEPTIONS
|
||||||
|
|
||||||
// allow commands if an exception was caught in a run
|
// allow commands if an exception was caught in a run
|
||||||
// update may be nullptr when catching command line errors
|
// update may be a null pointer when catching command line errors
|
||||||
|
|
||||||
if (update) update->whichflag = 0;
|
if (update) update->whichflag = 0;
|
||||||
|
|
||||||
|
|||||||
@ -152,7 +152,7 @@ FixPropertyAtom::~FixPropertyAtom()
|
|||||||
if (border) atom->delete_callback(id,2);
|
if (border) atom->delete_callback(id,2);
|
||||||
|
|
||||||
// deallocate per-atom vectors in Atom class
|
// deallocate per-atom vectors in Atom class
|
||||||
// set ptrs to nullptr, so they no longer exist for Atom class
|
// set ptrs to a null pointer, so they no longer exist for Atom class
|
||||||
|
|
||||||
for (int m = 0; m < nvalue; m++) {
|
for (int m = 0; m < nvalue; m++) {
|
||||||
if (style[m] == MOLECULE) {
|
if (style[m] == MOLECULE) {
|
||||||
|
|||||||
@ -338,7 +338,7 @@ char *Input::one(const std::string &single)
|
|||||||
}
|
}
|
||||||
|
|
||||||
// parse the line
|
// parse the line
|
||||||
// if no command, just return nullptr
|
// if no command, just return a null pointer
|
||||||
|
|
||||||
parse();
|
parse();
|
||||||
if (command == nullptr) return nullptr;
|
if (command == nullptr) return nullptr;
|
||||||
@ -450,7 +450,7 @@ void Input::parse()
|
|||||||
treat text between single/double/triple quotes as one arg
|
treat text between single/double/triple quotes as one arg
|
||||||
matching quote must be followed by whitespace char if not end of string
|
matching quote must be followed by whitespace char if not end of string
|
||||||
strip quotes from returned word
|
strip quotes from returned word
|
||||||
return ptr to start of word or nullptr if no word in string
|
return ptr to start of word or null pointer if no word in string
|
||||||
also return next = ptr after word
|
also return next = ptr after word
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
|||||||
@ -821,7 +821,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
|
|||||||
// warn if new group != old group
|
// warn if new group != old group
|
||||||
// delete old fix, but do not call update_callback(),
|
// delete old fix, but do not call update_callback(),
|
||||||
// since will replace this fix and thus other fix locs will not change
|
// since will replace this fix and thus other fix locs will not change
|
||||||
// set ptr to nullptr in case new fix scans list of fixes,
|
// set ptr to a null pointer in case new fix scans list of fixes,
|
||||||
// e.g. scan will occur in add_callback() if called by new fix
|
// e.g. scan will occur in add_callback() if called by new fix
|
||||||
// if fix ID does not exist:
|
// if fix ID does not exist:
|
||||||
// set newflag = 1 so create new fix
|
// set newflag = 1 so create new fix
|
||||||
|
|||||||
@ -378,7 +378,7 @@ void Neighbor::init()
|
|||||||
// We cannot remove special neighbors with kspace or kspace-like pair styles
|
// We cannot remove special neighbors with kspace or kspace-like pair styles
|
||||||
// as the exclusion needs to remove the full coulomb and not the damped interaction.
|
// as the exclusion needs to remove the full coulomb and not the damped interaction.
|
||||||
// Special treatment is required for hybrid pair styles since Force::pair_match()
|
// Special treatment is required for hybrid pair styles since Force::pair_match()
|
||||||
// will only return a non-nullptr pointer if there is only one substyle of the kind.
|
// will only return a non-null pointer if there is only one substyle of the kind.
|
||||||
|
|
||||||
if (force->kspace) {
|
if (force->kspace) {
|
||||||
special_flag[1] = special_flag[2] = special_flag[3] = 2;
|
special_flag[1] = special_flag[2] = special_flag[3] = 2;
|
||||||
|
|||||||
@ -29,7 +29,7 @@ class Output : protected Pointers {
|
|||||||
bigint next_thermo; // next timestep for thermo output
|
bigint next_thermo; // next timestep for thermo output
|
||||||
int thermo_every; // output freq for thermo, 0 if first/last only
|
int thermo_every; // output freq for thermo, 0 if first/last only
|
||||||
bigint last_thermo; // last timestep thermo was output
|
bigint last_thermo; // last timestep thermo was output
|
||||||
char *var_thermo; // variable name for thermo freq, nullptr if every
|
char *var_thermo; // variable name for thermo freq, null pointer if every
|
||||||
int ivar_thermo; // variable index for thermo frequency
|
int ivar_thermo; // variable index for thermo frequency
|
||||||
class Thermo *thermo; // Thermodynamic computations
|
class Thermo *thermo; // Thermodynamic computations
|
||||||
|
|
||||||
|
|||||||
@ -821,7 +821,7 @@ void PairTable::compute_table(Table *tb)
|
|||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
set all ptrs in a table to nullptr, so can be freed safely
|
set all ptrs in a table to a null pointer, so can be freed safely
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void PairTable::null_table(Table *tb)
|
void PairTable::null_table(Table *tb)
|
||||||
|
|||||||
@ -713,7 +713,7 @@ void ReadDump::read_atoms()
|
|||||||
|
|
||||||
if (nnew > maxnew || maxnew == 0) {
|
if (nnew > maxnew || maxnew == 0) {
|
||||||
memory->destroy(fields);
|
memory->destroy(fields);
|
||||||
maxnew = MAX(nnew,1); // avoid nullptr
|
maxnew = MAX(nnew,1); // avoid null pointer
|
||||||
memory->create(fields,maxnew,nfield,"read_dump:fields");
|
memory->create(fields,maxnew,nfield,"read_dump:fields");
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -753,7 +753,7 @@ void ReadDump::read_atoms()
|
|||||||
nnew = static_cast<int> (olast - ofirst);
|
nnew = static_cast<int> (olast - ofirst);
|
||||||
if (nnew > maxnew || maxnew == 0) {
|
if (nnew > maxnew || maxnew == 0) {
|
||||||
memory->destroy(fields);
|
memory->destroy(fields);
|
||||||
maxnew = MAX(nnew,1); // avoid nullptr
|
maxnew = MAX(nnew,1); // avoid null pointer
|
||||||
memory->create(fields,maxnew,nfield,"read_dump:fields");
|
memory->create(fields,maxnew,nfield,"read_dump:fields");
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -779,7 +779,7 @@ void ReadDump::read_atoms()
|
|||||||
nnew = static_cast<int> (sum);
|
nnew = static_cast<int> (sum);
|
||||||
if (nnew > maxnew || maxnew == 0) {
|
if (nnew > maxnew || maxnew == 0) {
|
||||||
memory->destroy(fields);
|
memory->destroy(fields);
|
||||||
maxnew = MAX(nnew,1); // avoid nullptr
|
maxnew = MAX(nnew,1); // avoid null pointer
|
||||||
memory->create(fields,maxnew,nfield,"read_dump:fields");
|
memory->create(fields,maxnew,nfield,"read_dump:fields");
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -1105,7 +1105,7 @@ void ReadDump::migrate_new_atoms()
|
|||||||
Irregular *irregular = new Irregular(lmp);
|
Irregular *irregular = new Irregular(lmp);
|
||||||
int nrecv = irregular->create_data(nnew,procassign,1);
|
int nrecv = irregular->create_data(nnew,procassign,1);
|
||||||
int newmaxnew = MAX(nrecv,maxnew);
|
int newmaxnew = MAX(nrecv,maxnew);
|
||||||
newmaxnew = MAX(newmaxnew,1); // avoid nullptr
|
newmaxnew = MAX(newmaxnew,1); // avoid null pointer
|
||||||
memory->create(newfields,newmaxnew,nfield,"read_dump:newfields");
|
memory->create(newfields,newmaxnew,nfield,"read_dump:newfields");
|
||||||
irregular->exchange_data((char *) &fields[0][0],nfield*sizeof(double),
|
irregular->exchange_data((char *) &fields[0][0],nfield*sizeof(double),
|
||||||
(char *) &newfields[0][0]);
|
(char *) &newfields[0][0]);
|
||||||
|
|||||||
@ -171,7 +171,7 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size,
|
|||||||
errmsg += "'";
|
errmsg += "'";
|
||||||
|
|
||||||
if (error) error->one(srcname,srcline,errmsg);
|
if (error) error->one(srcname,srcline,errmsg);
|
||||||
if (s) *s = '\0'; // truncate string to empty in case error is nullptr
|
if (s) *s = '\0'; // truncate string to empty in case error is null pointer
|
||||||
}
|
}
|
||||||
return;
|
return;
|
||||||
}
|
}
|
||||||
|
|||||||
@ -60,7 +60,7 @@ namespace LAMMPS_NS {
|
|||||||
* \param s buffer for storing the result of fgets()
|
* \param s buffer for storing the result of fgets()
|
||||||
* \param size size of buffer s (max number of bytes read by fgets())
|
* \param size size of buffer s (max number of bytes read by fgets())
|
||||||
* \param fp file pointer used by fgets()
|
* \param fp file pointer used by fgets()
|
||||||
* \param filename file name associated with fp (may be nullptr; then LAMMPS will try to detect)
|
* \param filename file name associated with fp (may be a null pointer; then LAMMPS will try to detect)
|
||||||
* \param error pointer to Error class instance (for abort) */
|
* \param error pointer to Error class instance (for abort) */
|
||||||
|
|
||||||
void sfgets(const char *srcname, int srcline, char *s, int size,
|
void sfgets(const char *srcname, int srcline, char *s, int size,
|
||||||
@ -75,7 +75,7 @@ namespace LAMMPS_NS {
|
|||||||
* \param size size of data elements read by fread()
|
* \param size size of data elements read by fread()
|
||||||
* \param num number of data elements read by fread()
|
* \param num number of data elements read by fread()
|
||||||
* \param fp file pointer used by fread()
|
* \param fp file pointer used by fread()
|
||||||
* \param filename file name associated with fp (may be nullptr; then LAMMPS will try to detect)
|
* \param filename file name associated with fp (may be a null pointer; then LAMMPS will try to detect)
|
||||||
* \param error pointer to Error class instance (for abort) */
|
* \param error pointer to Error class instance (for abort) */
|
||||||
|
|
||||||
void sfread(const char *srcname, int srcline, void *s, size_t size,
|
void sfread(const char *srcname, int srcline, void *s, size_t size,
|
||||||
|
|||||||
Reference in New Issue
Block a user