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Simplifying RHEO compute comm calls

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This commit is contained in:
jtclemm
2024-11-01 15:04:30 -06:00
parent 14041bb20c
commit f483a90d8a
5 changed files with 10 additions and 21 deletions
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6
src/RHEO/compute_rheo_grad.cpp
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@ -290,8 +290,7 @@ void ComputeRHEOGrad::compute_peratom()
void ComputeRHEOGrad::forward_gradients() void ComputeRHEOGrad::forward_gradients()
{ {
comm_stage = COMMGRAD; comm_stage = COMMGRAD;
comm_forward = ncomm_grad; comm->forward_comm(this, ncomm_grad);
comm->forward_comm(this);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -299,8 +298,7 @@ void ComputeRHEOGrad::forward_gradients()
void ComputeRHEOGrad::forward_fields() void ComputeRHEOGrad::forward_fields()
{ {
comm_stage = COMMFIELD; comm_stage = COMMFIELD;
comm_forward = ncomm_field; comm->forward_comm(this, ncomm_field);
comm->forward_comm(this);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

6
src/RHEO/compute_rheo_interface.cpp
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@ -218,8 +218,7 @@ void ComputeRHEOInterface::compute_peratom()
} }
comm_stage = 1; comm_stage = 1;
comm_forward = 2; comm->forward_comm(this, 2);
comm->forward_comm(this);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -369,9 +368,8 @@ void ComputeRHEOInterface::store_forces()
} }
// Forward comm forces // Forward comm forces
comm_forward = 3;
comm_stage = 0; comm_stage = 0;
comm->forward_comm(this); comm->forward_comm(this, 3);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

5
src/RHEO/compute_rheo_kernel.cpp
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@ -90,7 +90,6 @@ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) :
comm_forward = ncor * Mdim; comm_forward = ncor * Mdim;
} }
comm_forward_save = comm_forward;
corrections_calculated = 0; corrections_calculated = 0;
lapack_error_flag = 0; lapack_error_flag = 0;
} }
@ -778,7 +777,6 @@ void ComputeRHEOKernel::compute_peratom()
// communicate calculated quantities // communicate calculated quantities
comm_stage = 1; comm_stage = 1;
comm_forward = comm_forward_save;
comm->forward_comm(this); comm->forward_comm(this);
} }
@ -826,8 +824,7 @@ void ComputeRHEOKernel::compute_coordination()
// communicate calculated quantities // communicate calculated quantities
comm_stage = 0; comm_stage = 0;
comm_forward = 1; comm->forward_comm(this, 1);
comm->forward_comm(this);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/RHEO/compute_rheo_kernel.h
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@ -52,7 +52,7 @@ class ComputeRHEOKernel : public Compute {
class FixRHEO *fix_rheo; class FixRHEO *fix_rheo;
private: private:
int comm_stage, comm_forward_save; int comm_stage;
int interface_flag; int interface_flag;
int lapack_error_flag; int lapack_error_flag;
std::unordered_set<tagint> lapack_error_tags; std::unordered_set<tagint> lapack_error_tags;

12
src/RHEO/compute_rheo_surface.cpp
View File

@ -199,10 +199,8 @@ void ComputeRHEOSurface::compute_peratom()
// reverse gradC and divr, forward divr // reverse gradC and divr, forward divr
comm_stage = 0; comm_stage = 0;
comm_reverse = dim * dim + 1; if (newton) comm->reverse_comm(this, dim * dim + 1);
comm_forward = 1; comm->forward_comm(this, 1);
if (newton) comm->reverse_comm(this);
comm->forward_comm(this);
// calculate nsurface for local atoms // calculate nsurface for local atoms
// Note, this isn't forwarded to ghosts // Note, this isn't forwarded to ghosts
@ -299,10 +297,8 @@ void ComputeRHEOSurface::compute_peratom()
// forward/reverse status and rsurface // forward/reverse status and rsurface
comm_stage = 1; comm_stage = 1;
comm_reverse = 2; if (newton) comm->reverse_comm(this, 2);
comm_forward = 2; comm->forward_comm(this, 2);
if (newton) comm->reverse_comm(this);
comm->forward_comm(this);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */