diff --git a/PG-PuReMD/src/cuda/cuda_allocate.cu b/PG-PuReMD/src/cuda/cuda_allocate.cu
index 236bc228ee1b6f5385c2dfa3e4be159a1659ac72..619cee2d06ddc676dec6d87f7f747b50a9008a7b 100644
--- a/PG-PuReMD/src/cuda/cuda_allocate.cu
+++ b/PG-PuReMD/src/cuda/cuda_allocate.cu
@@ -538,14 +538,30 @@ void Cuda_Allocate_Workspace_Part2( reax_system *system, control_params *control
case SDM_S:
sCudaMalloc( (void **) &workspace->r, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
#if defined(DUAL_SOLVER)
sCudaMalloc( (void **) &workspace->r2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
#endif
break;
@@ -580,70 +596,178 @@ void Cuda_Allocate_Workspace_Part2( reax_system *system, control_params *control
case BiCGStab_S:
sCudaMalloc( (void **) &workspace->y, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->y, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->g, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->g, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->z, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->z, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r_hat, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r_hat, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q_hat, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q_hat, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
#if defined(DUAL_SOLVER)
sCudaMalloc( (void **) &workspace->y2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->y2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->g2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->g2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->z2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->z2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r_hat2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r_hat2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q_hat2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q_hat2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
#endif
break;
case PIPECG_S:
sCudaMalloc( (void **) &workspace->z, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->z, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->m, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->m, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->n, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->n, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->u, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->u, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->w, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->w, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
#if defined(DUAL_SOLVER)
sCudaMalloc( (void **) &workspace->z2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->z2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->m2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->m2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->n2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->n2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->u2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->u2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->w2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->w2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
#endif
break;
case PIPECR_S:
sCudaMalloc( (void **) &workspace->z, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->z, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->m, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->m, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->n, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->n, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->u, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->u, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->w, total_real, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->w, FALSE, total_real,
+ control->streams[0], __FILE__, __LINE__ );
#if defined(DUAL_SOLVER)
sCudaMalloc( (void **) &workspace->z2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->z2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->r2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->r2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->d2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->d2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->q2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->q2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->p2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->p2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->m2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->m2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->n2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->n2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->u2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->u2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
sCudaMalloc( (void **) &workspace->w2, total_rvec2, __FILE__, __LINE__ );
+ sCudaMemsetAsync( workspace->w2, FALSE, total_rvec2,
+ control->streams[0], __FILE__, __LINE__ );
#endif
break;
diff --git a/PG-PuReMD/src/cuda/cuda_charges.cu b/PG-PuReMD/src/cuda/cuda_charges.cu
index 06bb3d3679b654db14eaebc98f22745f8bc4052b..81c00c7f28ce803f62edee3053fb6147d5743715 100644
--- a/PG-PuReMD/src/cuda/cuda_charges.cu
+++ b/PG-PuReMD/src/cuda/cuda_charges.cu
@@ -21,12 +21,16 @@
#include "cuda_charges.h"
+#include "cuda_allocate.h"
+#include "cuda_copy.h"
#include "cuda_reduction.h"
#include "cuda_spar_lin_alg.h"
#include "cuda_utils.h"
+#include "../allocate.h"
#include "../charges.h"
#include "../comm_tools.h"
+#include "../lin_alg.h"
#include "../tool_box.h"
#if !defined(MPIX_CUDA_AWARE_SUPPORT) || !MPIX_CUDA_AWARE_SUPPORT
@@ -305,9 +309,27 @@ static void Setup_Preconditioner_QEq( reax_system const * const system,
break;
case SAI_PC:
-// setup_sparse_approx_inverse( system, data, workspace, mpi_data,
-// &workspace->H, &workspace->H_spar_patt,
-// control->nprocs, control->cm_solver_pre_comp_sai_thres );
+ if ( workspace->H.allocated == FALSE )
+ {
+ Allocate_Matrix( &workspace->H,
+ workspace->d_workspace->H.n, workspace->d_workspace->H.n_max,
+ workspace->d_workspace->H.m, workspace->d_workspace->H.format );
+ }
+ else if ( workspace->H.m < workspace->d_workspace->H.m
+ || workspace->H.n_max < workspace->d_workspace->H.n_max )
+ {
+ Deallocate_Matrix( &workspace->H );
+ Allocate_Matrix( &workspace->H,
+ workspace->d_workspace->H.n, workspace->d_workspace->H.n_max,
+ workspace->d_workspace->H.m, workspace->d_workspace->H.format );
+ }
+
+ Cuda_Copy_Matrix_Device_to_Host( &workspace->H, &workspace->d_workspace->H,
+ control->streams[4] );
+
+ setup_sparse_approx_inverse( system, data, workspace, mpi_data,
+ &workspace->H, &workspace->H_spar_patt,
+ control->nprocs, control->cm_solver_pre_comp_sai_thres );
break;
default:
@@ -342,9 +364,10 @@ static void Setup_Preconditioner_ACKS2( reax_system const * const system,
static void Compute_Preconditioner_QEq( reax_system const * const system,
control_params const * const control,
simulation_data * const data, storage * const workspace,
- mpi_datatypes const * const mpi_data )
+ mpi_datatypes * const mpi_data )
{
#if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL)
+ int ret;
real t_pc, total_pc;
#endif
@@ -355,16 +378,37 @@ static void Compute_Preconditioner_QEq( reax_system const * const system,
else if ( control->cm_solver_pre_comp_type == SAI_PC )
{
#if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL)
-// t_pc = sparse_approx_inverse( system, data, workspace, mpi_data,
-// &workspace->H, workspace->H_spar_patt, &workspace->H_app_inv, control->nprocs );
-//
-// ret = MPI_Reduce( &t_pc, &total_pc, 1, MPI_DOUBLE, MPI_SUM, MASTER_NODE, MPI_COMM_WORLD );
-// Check_MPI_Error( ret, __FILE__, __LINE__ );
-//
-// if( system->my_rank == MASTER_NODE )
-// {
-// data->timing.cm_solver_pre_comp += total_pc / control->nprocs;
-// }
+ t_pc = sparse_approx_inverse( system, data, workspace, mpi_data,
+ &workspace->H, &workspace->H_spar_patt,
+ &workspace->H_app_inv, control->nprocs );
+
+ ret = MPI_Reduce( &t_pc, &total_pc, 1, MPI_DOUBLE, MPI_SUM, MASTER_NODE, MPI_COMM_WORLD );
+ Check_MPI_Error( ret, __FILE__, __LINE__ );
+
+ if ( workspace->d_workspace->H_app_inv.allocated == FALSE )
+ {
+ Cuda_Allocate_Matrix( &workspace->d_workspace->H_app_inv,
+ workspace->H_app_inv.n, workspace->H_app_inv.n_max,
+ workspace->H_app_inv.m, workspace->H_app_inv.format,
+ control->streams[4] );
+ }
+ else if ( workspace->d_workspace->H_app_inv.m < workspace->H_app_inv.m
+ || workspace->d_workspace->H_app_inv.n_max < workspace->H_app_inv.n_max )
+ {
+ Cuda_Deallocate_Matrix( &workspace->d_workspace->H_app_inv );
+ Cuda_Allocate_Matrix( &workspace->d_workspace->H_app_inv,
+ workspace->H_app_inv.n, workspace->H_app_inv.n_max,
+ workspace->H_app_inv.m, workspace->H_app_inv.format,
+ control->streams[4] );
+ }
+
+ Cuda_Copy_Matrix_Host_to_Device( &workspace->H_app_inv,
+ &workspace->d_workspace->H_app_inv, control->streams[4] );
+
+ if( system->my_rank == MASTER_NODE )
+ {
+ data->timing.cm_solver_pre_comp += total_pc / control->nprocs;
+ }
#else
fprintf( stderr, "[ERROR] LAPACKE support disabled. Re-compile before enabling. Terminating...\n" );
exit( INVALID_INPUT );
@@ -638,11 +682,12 @@ void QEq( reax_system const * const system, control_params const * const control
output_controls const * const out_control,
mpi_datatypes * const mpi_data )
{
- int iters;
+ int iters, refactor;
iters = 0;
+ refactor = is_refactoring_step( control, data );
-// if ( is_refactoring_step( control, data ) == TRUE )
+ if ( refactor == TRUE )
{
Setup_Preconditioner_QEq( system, control, data, workspace, mpi_data );
@@ -690,12 +735,14 @@ void QEq( reax_system const * const system, control_params const * const control
#if defined(DUAL_SOLVER)
iters = Cuda_dual_CG( system, control, data, workspace,
&workspace->d_workspace->H, workspace->d_workspace->b,
- control->cm_solver_q_err, workspace->d_workspace->x, mpi_data );
+ control->cm_solver_q_err, workspace->d_workspace->x, mpi_data, refactor );
#else
iters = Cuda_CG( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s,
+ mpi_data, refactor );
iters += Cuda_CG( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t,
+ mpi_data, FALSE );
#endif
break;
@@ -703,12 +750,14 @@ void QEq( reax_system const * const system, control_params const * const control
#if defined(DUAL_SOLVER)
iters = Cuda_dual_SDM( system, control, data, workspace,
&workspace->d_workspace->H, workspace->d_workspace->b,
- control->cm_solver_q_err, workspace->d_workspace->x, mpi_data );
+ control->cm_solver_q_err, workspace->d_workspace->x, mpi_data, refactor );
#else
iters = Cuda_SDM( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s,
+ mpi_data, refactor );
iters += Cuda_SDM( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t,
+ mpi_data, FALSE );
#endif
break;
@@ -716,12 +765,14 @@ void QEq( reax_system const * const system, control_params const * const control
#if defined(DUAL_SOLVER)
iters = Cuda_dual_BiCGStab( system, control, data, workspace,
&workspace->d_workspace->H, workspace->d_workspace->b,
- control->cm_solver_q_err, workspace->d_workspace->x, mpi_data );
+ control->cm_solver_q_err, workspace->d_workspace->x, mpi_data, refactor );
#else
iters = Cuda_BiCGStab( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s,
+ mpi_data, refactor );
iters += Cuda_BiCGStab( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t,
+ mpi_data, FALSE );
#endif
break;
@@ -729,12 +780,14 @@ void QEq( reax_system const * const system, control_params const * const control
#if defined(DUAL_SOLVER)
iters = Cuda_dual_PIPECG( system, control, data, workspace,
&workspace->d_workspace->H, workspace->d_workspace->b,
- control->cm_solver_q_err, workspace->d_workspace->x, mpi_data );
+ control->cm_solver_q_err, workspace->d_workspace->x, mpi_data, refactor );
#else
iters = Cuda_PIPECG( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s,
+ mpi_data, refactor );
iters += Cuda_PIPECG( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t,
+ mpi_data, FALSE );
#endif
break;
@@ -742,12 +795,14 @@ void QEq( reax_system const * const system, control_params const * const control
#if defined(DUAL_SOLVER)
iters = Cuda_dual_PIPECR( system, control, data, workspace,
&workspace->d_workspace->H, workspace->d_workspace->b,
- control->cm_solver_q_err, workspace->d_workspace->x, mpi_data );
+ control->cm_solver_q_err, workspace->d_workspace->x, mpi_data, refactor );
#else
iters = Cuda_PIPECR( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->b_s, control->cm_solver_q_err, workspace->d_workspace->s,
+ mpi_data, refactor );
iters += Cuda_PIPECR( system, control, data, workspace, &workspace->d_workspace->H,
- workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->b_t, control->cm_solver_q_err, workspace->d_workspace->t,
+ mpi_data, FALSE );
#endif
break;
diff --git a/PG-PuReMD/src/cuda/cuda_copy.cu b/PG-PuReMD/src/cuda/cuda_copy.cu
index 1163b0e977279c3f7433bc1ebd3f37ab21fef261..73d36a173ae7a7e9a2f57a187c8cfb9a2c782491 100644
--- a/PG-PuReMD/src/cuda/cuda_copy.cu
+++ b/PG-PuReMD/src/cuda/cuda_copy.cu
@@ -63,6 +63,23 @@ extern "C" void Cuda_Copy_Atoms_Host_to_Device( reax_system *system, control_par
}
+/* Copy sparse matrix from host to device */
+extern "C" void Cuda_Copy_Matrix_Host_to_Device( sparse_matrix const * const A,
+ sparse_matrix * const d_A, cudaStream_t s )
+{
+ sCudaMemcpyAsync( d_A->start, A->start, sizeof(int) * A->n,
+ cudaMemcpyHostToDevice, s, __FILE__, __LINE__ );
+ sCudaMemcpyAsync( d_A->end, A->end, sizeof(int) * A->n,
+ cudaMemcpyHostToDevice, s, __FILE__, __LINE__ );
+ sCudaMemcpyAsync( d_A->j, A->j, sizeof(int) * A->m,
+ cudaMemcpyHostToDevice, s, __FILE__, __LINE__ );
+ sCudaMemcpyAsync( d_A->val, A->val, sizeof(real) * A->m,
+ cudaMemcpyHostToDevice, s, __FILE__, __LINE__ );
+
+ cudaStreamSynchronize( s );
+}
+
+
/* Copy atomic system info from host to device */
extern "C" void Cuda_Copy_System_Host_to_Device( reax_system *system,
control_params *control )
@@ -115,6 +132,23 @@ extern "C" void Cuda_Copy_Atoms_Device_to_Host( reax_system *system, control_par
}
+/* Copy sparse matrix from device to host */
+extern "C" void Cuda_Copy_Matrix_Device_to_Host( sparse_matrix * const A,
+ sparse_matrix const * const d_A, cudaStream_t s )
+{
+ sCudaMemcpyAsync( A->start, d_A->start, sizeof(int) * d_A->n,
+ cudaMemcpyDeviceToHost, s, __FILE__, __LINE__ );
+ sCudaMemcpyAsync( A->end, d_A->end, sizeof(int) * d_A->n,
+ cudaMemcpyDeviceToHost, s, __FILE__, __LINE__ );
+ sCudaMemcpyAsync( A->j, d_A->j, sizeof(int) * d_A->m,
+ cudaMemcpyDeviceToHost, s, __FILE__, __LINE__ );
+ sCudaMemcpyAsync( A->val, d_A->val, sizeof(real) * d_A->m,
+ cudaMemcpyDeviceToHost, s, __FILE__, __LINE__ );
+
+ cudaStreamSynchronize( s );
+}
+
+
/* Copy simulation data from device to host */
extern "C" void Cuda_Copy_Simulation_Data_Device_to_Host( control_params const * const control,
simulation_data * const data, simulation_data * const d_data )
diff --git a/PG-PuReMD/src/cuda/cuda_copy.h b/PG-PuReMD/src/cuda/cuda_copy.h
index a5c4eb30d1b665e91891de60a5adaaab85d38ed1..1ab0a0a526a29985d5453aa435e07656f2f036ec 100644
--- a/PG-PuReMD/src/cuda/cuda_copy.h
+++ b/PG-PuReMD/src/cuda/cuda_copy.h
@@ -10,6 +10,9 @@ extern "C" {
void Cuda_Copy_Atoms_Host_to_Device( reax_system *, control_params * );
+void Cuda_Copy_Matrix_Host_to_Device( sparse_matrix const * const,
+ sparse_matrix * const, cudaStream_t );
+
void Cuda_Copy_Grid_Host_to_Device( control_params *, grid *, grid * );
void Cuda_Copy_System_Host_to_Device( reax_system *, control_params * );
@@ -18,6 +21,9 @@ void Cuda_Copy_List_Device_to_Host( control_params *, reax_list *, reax_list *,
void Cuda_Copy_Atoms_Device_to_Host( reax_system *, control_params * );
+void Cuda_Copy_Matrix_Device_to_Host( sparse_matrix * const,
+ sparse_matrix const * const, cudaStream_t );
+
void Cuda_Copy_Simulation_Data_Device_to_Host( control_params const * const,
simulation_data * const, simulation_data * const );
diff --git a/PG-PuReMD/src/cuda/cuda_init_md.cu b/PG-PuReMD/src/cuda/cuda_init_md.cu
index bfe5ab44f6479ea98ef6642293b0dcd85fcd8ffa..92ca9043b8b296b31284dab3f784954185feb191 100644
--- a/PG-PuReMD/src/cuda/cuda_init_md.cu
+++ b/PG-PuReMD/src/cuda/cuda_init_md.cu
@@ -180,6 +180,19 @@ void Cuda_Init_Workspace( reax_system *system, control_params *control,
workspace->d_workspace->realloc.thbody = FALSE;
workspace->d_workspace->realloc.gcell_atoms = 0;
+ if ( control->cm_solver_pre_comp_type == SAI_PC )
+ {
+ workspace->H.allocated = FALSE;
+ workspace->H_full.allocated = FALSE;
+ workspace->H_spar_patt.allocated = FALSE;
+ workspace->H_spar_patt_full.allocated = FALSE;
+ workspace->H_app_inv.allocated = FALSE;
+ workspace->d_workspace->H_full.allocated = FALSE;
+ workspace->d_workspace->H_spar_patt.allocated = FALSE;
+ workspace->d_workspace->H_spar_patt_full.allocated = FALSE;
+ workspace->d_workspace->H_app_inv.allocated = FALSE;
+ }
+
Cuda_Reset_Workspace( system, control, workspace );
Init_Taper( control, workspace->d_workspace, mpi_data );
diff --git a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
index 822d8bfbc8157fd9ca80aa8ab7b9155594ac23b1..1ad6fdc94ae10da7bbd6c8d5b7bf9614ba3b2d4f 100644
--- a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
+++ b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
@@ -40,6 +40,13 @@
#define FULL_MASK (0xFFFFFFFF)
+enum preconditioner_type
+{
+ LEFT = 0,
+ RIGHT = 1,
+};
+
+
/* Jacobi preconditioner computation */
CUDA_GLOBAL void k_jacobi_cm_half( int *row_ptr_start,
int *row_ptr_end, int *col_ind, real *vals,
@@ -727,7 +734,7 @@ static void Dual_Sparse_MatVec_Comm_Part2( const reax_system * const system,
static void Dual_Sparse_MatVec( const reax_system * const system,
control_params const * const control, simulation_data * const data,
storage * const workspace, mpi_datatypes * const mpi_data,
- sparse_matrix const * const A, rvec2 * const x,
+ sparse_matrix const * const A, rvec2 const * const x,
int n, rvec2 * const b )
{
#if defined(LOG_PERFORMANCE)
@@ -939,11 +946,549 @@ static void Sparse_MatVec( reax_system const * const system,
}
+/* Apply left-sided preconditioning while solving M^{-1}AX = M^{-1}B
+ *
+ * system:
+ * workspace: data struct containing matrices and vectors, stored in CSR
+ * control: data struct containing parameters
+ * data: struct containing timing simulation data (including performance data)
+ * y: vector to which to apply preconditioning,
+ * specific to internals of iterative solver being used
+ * x (output): preconditioned vector
+ * fresh_pre: parameter indicating if this is a newly computed (fresh) preconditioner
+ * side: used in determining how to apply preconditioner if the preconditioner is
+ * factorized as M = M_{1}M_{2} (e.g., incomplete LU, A \approx LU)
+ *
+ * Assumptions:
+ * Matrices have non-zero diagonals
+ * Each row of a matrix has at least one non-zero (i.e., no rows with all zeros) */
+static void dual_apply_preconditioner( reax_system const * const system,
+ storage * const workspace, control_params const * const control,
+ simulation_data * const data, mpi_datatypes * const mpi_data,
+ rvec2 const * const y, rvec2 * const x, int fresh_pre, int side )
+{
+// int i, si;
+
+ /* no preconditioning */
+ if ( control->cm_solver_pre_comp_type == NONE_PC )
+ {
+ if ( x != y )
+ {
+ Vector_Copy_rvec2( x, y, system->n, control->streams[4] );
+ }
+ }
+ else
+ {
+ switch ( side )
+ {
+ case LEFT:
+ switch ( control->cm_solver_pre_app_type )
+ {
+ case TRI_SOLVE_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ dual_jacobi_apply( workspace->d_workspace->Hdia_inv,
+ y, x, system->n, control->streams[4] );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve( workspace->L, y, x, workspace->L->n, LOWER );
+// break;
+ case SAI_PC:
+#if defined(NEUTRAL_TERRITORY)
+ Dual_Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, H->NT, x );
+#else
+ Dual_Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, system->n, x );
+#endif
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_LEVEL_SCHED_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ dual_jacobi_apply( workspace->d_workspace->Hdia_inv,
+ y, x, system->n, control->streams[4] );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->L, y, x, workspace->L->n, LOWER, fresh_pre );
+// break;
+ case SAI_PC:
+#if defined(NEUTRAL_TERRITORY)
+ Dual_Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, H->NT, x );
+#else
+ Dual_Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, system->n, x );
+#endif
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_GC_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// for ( i = 0; i < workspace->H->n; ++i )
+// {
+// workspace->y_p[i] = y[i];
+// }
+//
+// permute_vector( workspace, workspace->y_p, workspace->H->n, FALSE, LOWER );
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->L, workspace->y_p, x, workspace->L->n, LOWER, fresh_pre );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case JACOBI_ITER_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// // construct D^{-1}_L
+// if ( fresh_pre == TRUE )
+// {
+// for ( i = 0; i < workspace->L->n; ++i )
+// {
+// si = workspace->L->start[i + 1] - 1;
+// workspace->Dinv_L[i] = 1.0 / workspace->L->val[si];
+// }
+// }
+//
+// jacobi_iter( workspace, workspace->L, workspace->Dinv_L,
+// y, x, LOWER, control->cm_solver_pre_app_jacobi_iters );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+
+ }
+ break;
+
+ case RIGHT:
+ switch ( control->cm_solver_pre_app_type )
+ {
+ case TRI_SOLVE_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ if ( x != y )
+ {
+ Vector_Copy_rvec2( x, y, system->n, control->streams[4] );
+ }
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve( workspace->U, y, x, workspace->U->n, UPPER );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_LEVEL_SCHED_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ if ( x != y )
+ {
+ Vector_Copy_rvec2( x, y, system->n, control->streams[4] );
+ }
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->U, y, x, workspace->U->n, UPPER, fresh_pre );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_GC_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->U, y, x, workspace->U->n, UPPER, fresh_pre );
+// permute_vector( workspace, x, workspace->H->n, TRUE, UPPER );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case JACOBI_ITER_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// if ( fresh_pre == TRUE )
+// {
+// for ( i = 0; i < workspace->U->n; ++i )
+// {
+// si = workspace->U->start[i];
+// workspace->Dinv_U[i] = 1.0 / workspace->U->val[si];
+// }
+// }
+//
+// jacobi_iter( workspace, workspace->U, workspace->Dinv_U,
+// y, x, UPPER, control->cm_solver_pre_app_jacobi_iters );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+
+ }
+ break;
+ }
+ }
+}
+
+
+/* Apply left-sided preconditioning while solving M^{-1}Ax = M^{-1}b
+ *
+ * system:
+ * workspace: data struct containing matrices and vectors, stored in CSR
+ * control: data struct containing parameters
+ * data: struct containing timing simulation data (including performance data)
+ * y: vector to which to apply preconditioning,
+ * specific to internals of iterative solver being used
+ * x (output): preconditioned vector
+ * fresh_pre: parameter indicating if this is a newly computed (fresh) preconditioner
+ * side: used in determining how to apply preconditioner if the preconditioner is
+ * factorized as M = M_{1}M_{2} (e.g., incomplete LU, A \approx LU)
+ *
+ * Assumptions:
+ * Matrices have non-zero diagonals
+ * Each row of a matrix has at least one non-zero (i.e., no rows with all zeros) */
+static void apply_preconditioner( reax_system const * const system,
+ storage * const workspace, control_params const * const control,
+ simulation_data * const data, mpi_datatypes * const mpi_data,
+ real const * const y, real * const x, int fresh_pre, int side )
+{
+// int i, si;
+
+ /* no preconditioning */
+ if ( control->cm_solver_pre_comp_type == NONE_PC )
+ {
+ if ( x != y )
+ {
+ Vector_Copy( x, y, system->n, control->streams[4] );
+ }
+ }
+ else
+ {
+ switch ( side )
+ {
+ case LEFT:
+ switch ( control->cm_solver_pre_app_type )
+ {
+ case TRI_SOLVE_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ jacobi_apply( workspace->d_workspace->Hdia_inv,
+ y, x, system->n, control->streams[4] );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve( workspace->L, y, x, workspace->L->n, LOWER );
+// break;
+ case SAI_PC:
+#if defined(NEUTRAL_TERRITORY)
+ Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, H->NT, x );
+#else
+ Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, system->n, x );
+#endif
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_LEVEL_SCHED_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ jacobi_apply( workspace->d_workspace->Hdia_inv,
+ y, x, system->n, control->streams[4] );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->L, y, x, workspace->L->n, LOWER, fresh_pre );
+// break;
+ case SAI_PC:
+#if defined(NEUTRAL_TERRITORY)
+ Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, H->NT, x );
+#else
+ Sparse_MatVec( system, control, data, workspace, mpi_data,
+ &workspace->d_workspace->H_app_inv,
+ y, system->n, x );
+#endif
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_GC_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// for ( i = 0; i < workspace->H->n; ++i )
+// {
+// workspace->y_p[i] = y[i];
+// }
+//
+// permute_vector( workspace, workspace->y_p, workspace->H->n, FALSE, LOWER );
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->L, workspace->y_p, x, workspace->L->n, LOWER, fresh_pre );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case JACOBI_ITER_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// // construct D^{-1}_L
+// if ( fresh_pre == TRUE )
+// {
+// for ( i = 0; i < workspace->L->n; ++i )
+// {
+// si = workspace->L->start[i + 1] - 1;
+// workspace->Dinv_L[i] = 1.0 / workspace->L->val[si];
+// }
+// }
+//
+// jacobi_iter( workspace, workspace->L, workspace->Dinv_L,
+// y, x, LOWER, control->cm_solver_pre_app_jacobi_iters );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+
+ }
+ break;
+
+ case RIGHT:
+ switch ( control->cm_solver_pre_app_type )
+ {
+ case TRI_SOLVE_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ if ( x != y )
+ {
+ Vector_Copy( x, y, system->n, control->streams[4] );
+ }
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve( workspace->U, y, x, workspace->U->n, UPPER );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_LEVEL_SCHED_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ if ( x != y )
+ {
+ Vector_Copy( x, y, system->n, control->streams[4] );
+ }
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->U, y, x, workspace->U->n, UPPER, fresh_pre );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case TRI_SOLVE_GC_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// tri_solve_level_sched( (static_storage *) workspace,
+// workspace->U, y, x, workspace->U->n, UPPER, fresh_pre );
+// permute_vector( workspace, x, workspace->H->n, TRUE, UPPER );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ case JACOBI_ITER_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case JACOBI_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+// case ICHOLT_PC:
+// case ILUT_PC:
+// case ILUTP_PC:
+// if ( fresh_pre == TRUE )
+// {
+// for ( i = 0; i < workspace->U->n; ++i )
+// {
+// si = workspace->U->start[i];
+// workspace->Dinv_U[i] = 1.0 / workspace->U->val[si];
+// }
+// }
+//
+// jacobi_iter( workspace, workspace->U, workspace->Dinv_U,
+// y, x, UPPER, control->cm_solver_pre_app_jacobi_iters );
+// break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+
+ }
+ break;
+ }
+ }
+}
+
+
int Cuda_dual_SDM( reax_system const * const system,
control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, rvec2 const * const b, real tol,
- rvec2 * const x, mpi_datatypes * const mpi_data )
+ rvec2 * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i, matvecs;
int ret;
@@ -968,8 +1513,10 @@ int Cuda_dual_SDM( reax_system const * const system,
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r2,
- workspace->d_workspace->d2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r2, workspace->d_workspace->q2, fresh_pre, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q2, workspace->d_workspace->d2, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1040,8 +1587,10 @@ int Cuda_dual_SDM( reax_system const * const system,
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r2,
- workspace->d_workspace->d2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r2, workspace->d_workspace->q2, FALSE, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q2, workspace->d_workspace->d2, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1056,7 +1605,7 @@ int Cuda_dual_SDM( reax_system const * const system,
matvecs = Cuda_SDM( system, control, data, workspace, H,
workspace->d_workspace->b_t, tol,
- workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->t, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->t, 1, system->n, control->streams[4] );
@@ -1069,7 +1618,7 @@ int Cuda_dual_SDM( reax_system const * const system,
matvecs = Cuda_SDM( system, control, data, workspace, H,
workspace->d_workspace->b_s, tol,
- workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->s, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->s, 0, system->n, control->streams[4] );
@@ -1095,7 +1644,7 @@ int Cuda_dual_SDM( reax_system const * const system,
int Cuda_SDM( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, real const * const b, real tol,
- real * const x, mpi_datatypes * const mpi_data )
+ real * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i;
int ret;
@@ -1119,8 +1668,10 @@ int Cuda_SDM( reax_system const * const system, control_params const * const con
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r,
- workspace->d_workspace->d, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r, workspace->d_workspace->q, fresh_pre, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q, workspace->d_workspace->d, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1181,8 +1732,10 @@ int Cuda_SDM( reax_system const * const system, control_params const * const con
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r,
- workspace->d_workspace->d, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r, workspace->d_workspace->q, FALSE, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q, workspace->d_workspace->d, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1206,7 +1759,7 @@ int Cuda_dual_CG( reax_system const * const system,
control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, rvec2 const * const b, real tol,
- rvec2 * const x, mpi_datatypes * const mpi_data )
+ rvec2 * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i, matvecs;
int ret;
@@ -1230,8 +1783,10 @@ int Cuda_dual_CG( reax_system const * const system,
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r2,
- workspace->d_workspace->d2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r2, workspace->d_workspace->q2, fresh_pre, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q2, workspace->d_workspace->d2, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1301,8 +1856,10 @@ int Cuda_dual_CG( reax_system const * const system,
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r2,
- workspace->d_workspace->p2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r2, workspace->d_workspace->q2, FALSE, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q2, workspace->d_workspace->p2, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1350,7 +1907,7 @@ int Cuda_dual_CG( reax_system const * const system,
matvecs = Cuda_CG( system, control, data, workspace, H,
workspace->d_workspace->b_t, tol,
- workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->t, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->t, 1, system->n, control->streams[4] );
@@ -1363,7 +1920,7 @@ int Cuda_dual_CG( reax_system const * const system,
matvecs = Cuda_CG( system, control, data, workspace, H,
workspace->d_workspace->b_s, tol,
- workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->s, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->s, 0, system->n, control->streams[4] );
@@ -1389,7 +1946,7 @@ int Cuda_dual_CG( reax_system const * const system,
int Cuda_CG( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, real const * const b, real tol,
- real * const x, mpi_datatypes * const mpi_data )
+ real * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i;
int ret;
@@ -1414,8 +1971,10 @@ int Cuda_CG( reax_system const * const system, control_params const * const cont
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r,
- workspace->d_workspace->d, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r, workspace->d_workspace->q, fresh_pre, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q, workspace->d_workspace->d, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1467,8 +2026,10 @@ int Cuda_CG( reax_system const * const system, control_params const * const cont
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r,
- workspace->d_workspace->p, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r, workspace->d_workspace->q, FALSE, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q, workspace->d_workspace->p, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1534,7 +2095,7 @@ int Cuda_CG( reax_system const * const system, control_params const * const cont
int Cuda_dual_BiCGStab( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, rvec2 const * const b, real tol,
- rvec2 * const x, mpi_datatypes * const mpi_data )
+ rvec2 * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i, matvecs;
int ret;
@@ -1642,8 +2203,12 @@ int Cuda_dual_BiCGStab( reax_system const * const system, control_params const *
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->p2,
- workspace->d_workspace->d2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->p2, workspace->d_workspace->y2,
+ i == 0 ? fresh_pre : FALSE, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->y2, workspace->d_workspace->d2,
+ i == 0 ? fresh_pre : FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1706,8 +2271,10 @@ int Cuda_dual_BiCGStab( reax_system const * const system, control_params const *
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->q2,
- workspace->d_workspace->q_hat2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q2, workspace->d_workspace->y2, fresh_pre, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->y2, workspace->d_workspace->q_hat2, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1787,7 +2354,7 @@ int Cuda_dual_BiCGStab( reax_system const * const system, control_params const *
matvecs = Cuda_BiCGStab( system, control, data, workspace, H,
workspace->d_workspace->b_t, tol,
- workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->t, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->t, 1, system->n, control->streams[4] );
@@ -1800,7 +2367,7 @@ int Cuda_dual_BiCGStab( reax_system const * const system, control_params const *
matvecs = Cuda_BiCGStab( system, control, data, workspace, H,
workspace->d_workspace->b_s, tol,
- workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->s, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->s, 0, system->n, control->streams[4] );
@@ -1841,7 +2408,7 @@ int Cuda_dual_BiCGStab( reax_system const * const system, control_params const *
int Cuda_BiCGStab( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, real const * const b, real tol,
- real * const x, mpi_datatypes * const mpi_data )
+ real * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i;
int ret;
@@ -1933,8 +2500,12 @@ int Cuda_BiCGStab( reax_system const * const system, control_params const * cons
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->p,
- workspace->d_workspace->d, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->p, workspace->d_workspace->y,
+ i == 0 ? fresh_pre : FALSE, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->y, workspace->d_workspace->d,
+ i == 0 ? fresh_pre : FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -1994,8 +2565,10 @@ int Cuda_BiCGStab( reax_system const * const system, control_params const * cons
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->q,
- workspace->d_workspace->q_hat, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->q, workspace->d_workspace->y, fresh_pre, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->y, workspace->d_workspace->q_hat, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2086,7 +2659,7 @@ int Cuda_BiCGStab( reax_system const * const system, control_params const * cons
int Cuda_dual_PIPECG( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, rvec2 const * const b, real tol,
- rvec2 * const x, mpi_datatypes * const mpi_data )
+ rvec2 * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i, matvecs;
int ret;
@@ -2111,8 +2684,10 @@ int Cuda_dual_PIPECG( reax_system const * const system, control_params const * c
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r2,
- workspace->d_workspace->u2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r2, workspace->d_workspace->m2, fresh_pre, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->m2, workspace->d_workspace->u2, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2141,8 +2716,10 @@ int Cuda_dual_PIPECG( reax_system const * const system, control_params const * c
MPI_COMM_WORLD, &req );
Check_MPI_Error( ret, __FILE__, __LINE__ );
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->w2,
- workspace->d_workspace->m2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->w2, workspace->d_workspace->n2, FALSE, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n2, workspace->d_workspace->m2, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2223,8 +2800,10 @@ int Cuda_dual_PIPECG( reax_system const * const system, control_params const * c
MPI_COMM_WORLD, &req );
Check_MPI_Error( ret, __FILE__, __LINE__ );
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->w2,
- workspace->d_workspace->m2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->w2, workspace->d_workspace->n2, FALSE, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n2, workspace->d_workspace->m2, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2262,7 +2841,7 @@ int Cuda_dual_PIPECG( reax_system const * const system, control_params const * c
matvecs = Cuda_PIPECG( system, control, data, workspace, H,
workspace->d_workspace->b_t, tol,
- workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->t, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->t, 1, system->n, control->streams[4] );
@@ -2275,7 +2854,7 @@ int Cuda_dual_PIPECG( reax_system const * const system, control_params const * c
matvecs = Cuda_PIPECG( system, control, data, workspace, H,
workspace->d_workspace->b_s, tol,
- workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->s, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->s, 0, system->n, control->streams[4] );
@@ -2309,7 +2888,7 @@ int Cuda_dual_PIPECG( reax_system const * const system, control_params const * c
int Cuda_PIPECG( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, real const * const b, real tol,
- real * const x, mpi_datatypes * const mpi_data )
+ real * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i;
int ret;
@@ -2334,8 +2913,10 @@ int Cuda_PIPECG( reax_system const * const system, control_params const * const
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r,
- workspace->d_workspace->u, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r, workspace->d_workspace->m, fresh_pre, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->m, workspace->d_workspace->u, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2364,8 +2945,10 @@ int Cuda_PIPECG( reax_system const * const system, control_params const * const
MPI_COMM_WORLD, &req );
Check_MPI_Error( ret, __FILE__, __LINE__ );
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->w,
- workspace->d_workspace->m, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->w, workspace->d_workspace->n, FALSE, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n, workspace->d_workspace->m, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2433,8 +3016,10 @@ int Cuda_PIPECG( reax_system const * const system, control_params const * const
MPI_COMM_WORLD, &req );
Check_MPI_Error( ret, __FILE__, __LINE__ );
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->w,
- workspace->d_workspace->m, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->w, workspace->d_workspace->n, FALSE, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n, workspace->d_workspace->m, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2481,7 +3066,7 @@ int Cuda_PIPECG( reax_system const * const system, control_params const * const
int Cuda_dual_PIPECR( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, rvec2 const * const b, real tol,
- rvec2 * const x, mpi_datatypes * const mpi_data )
+ rvec2 * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i, matvecs;
int ret;
@@ -2506,8 +3091,10 @@ int Cuda_dual_PIPECR( reax_system const * const system, control_params const * c
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r2,
- workspace->d_workspace->u2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r2, workspace->d_workspace->n2, fresh_pre, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n2, workspace->d_workspace->u2, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2550,8 +3137,10 @@ int Cuda_dual_PIPECR( reax_system const * const system, control_params const * c
break;
}
- dual_jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->w2,
- workspace->d_workspace->m2, system->n, control->streams[4] );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->w2, workspace->d_workspace->n2, FALSE, LEFT );
+ dual_apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n2, workspace->d_workspace->m2, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2640,7 +3229,7 @@ int Cuda_dual_PIPECR( reax_system const * const system, control_params const * c
matvecs = Cuda_PIPECR( system, control, data, workspace, H,
workspace->d_workspace->b_t, tol,
- workspace->d_workspace->t, mpi_data );
+ workspace->d_workspace->t, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->t, 1, system->n, control->streams[4] );
@@ -2653,7 +3242,7 @@ int Cuda_dual_PIPECR( reax_system const * const system, control_params const * c
matvecs = Cuda_PIPECR( system, control, data, workspace, H,
workspace->d_workspace->b_s, tol,
- workspace->d_workspace->s, mpi_data );
+ workspace->d_workspace->s, mpi_data, FALSE );
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->s, 0, system->n, control->streams[4] );
@@ -2684,7 +3273,7 @@ int Cuda_dual_PIPECR( reax_system const * const system, control_params const * c
int Cuda_PIPECR( reax_system const * const system, control_params const * const control,
simulation_data * const data, storage * const workspace,
sparse_matrix const * const H, real const * const b, real tol,
- real * const x, mpi_datatypes * const mpi_data )
+ real * const x, mpi_datatypes * const mpi_data, int fresh_pre )
{
unsigned int i;
int ret;
@@ -2709,8 +3298,10 @@ int Cuda_PIPECR( reax_system const * const system, control_params const * const
Update_Timing_Info( &time, &data->timing.cm_solver_vector_ops );
#endif
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->r,
- workspace->d_workspace->u, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->r, workspace->d_workspace->n, fresh_pre, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n, workspace->d_workspace->u, fresh_pre, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
@@ -2746,8 +3337,10 @@ int Cuda_PIPECR( reax_system const * const system, control_params const * const
for ( i = 0; i < control->cm_solver_max_iters && r_norm / b_norm > tol; ++i )
{
- jacobi_apply( workspace->d_workspace->Hdia_inv, workspace->d_workspace->w,
- workspace->d_workspace->m, system->n, control->streams[4] );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->w, workspace->d_workspace->n, FALSE, LEFT );
+ apply_preconditioner( system, workspace, control, data, mpi_data,
+ workspace->d_workspace->n, workspace->d_workspace->m, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
Update_Timing_Info( &time, &data->timing.cm_solver_pre_app );
diff --git a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.h b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.h
index 281bbc18b63864233ecb9d5326beaaae503844ca..c82634a9e49e88a7a03f34161818c3dd02bee199 100644
--- a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.h
+++ b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.h
@@ -28,52 +28,52 @@
int Cuda_dual_SDM( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, rvec2 const * const, real,
- rvec2 * const, mpi_datatypes * const );
+ rvec2 * const, mpi_datatypes * const, int );
int Cuda_SDM( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, real const * const, real,
- real * const, mpi_datatypes * const );
+ real * const, mpi_datatypes * const, int );
int Cuda_dual_CG( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, rvec2 const * const, real,
- rvec2 * const, mpi_datatypes * const );
+ rvec2 * const, mpi_datatypes * const, int );
int Cuda_CG( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, real const * const, real,
- real * const, mpi_datatypes * const );
+ real * const, mpi_datatypes * const, int );
int Cuda_dual_BiCGStab( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, rvec2 const * const, real,
- rvec2 * const, mpi_datatypes * const );
+ rvec2 * const, mpi_datatypes * const, int );
int Cuda_BiCGStab( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, real const * const, real,
- real * const, mpi_datatypes * const );
+ real * const, mpi_datatypes * const, int );
int Cuda_dual_PIPECG( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, rvec2 const * const, real,
- rvec2 * const, mpi_datatypes * const );
+ rvec2 * const, mpi_datatypes * const, int );
int Cuda_PIPECG( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, real const * const, real,
- real * const, mpi_datatypes * const );
+ real * const, mpi_datatypes * const, int );
int Cuda_dual_PIPECR( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, rvec2 const * const, real,
- rvec2 * const, mpi_datatypes * const );
+ rvec2 * const, mpi_datatypes * const, int );
int Cuda_PIPECR( reax_system const * const, control_params const * const,
simulation_data * const, storage * const,
sparse_matrix const * const, real const * const, real,
- real * const, mpi_datatypes * const );
+ real * const, mpi_datatypes * const, int );
#endif
diff --git a/PG-PuReMD/src/lin_alg.c b/PG-PuReMD/src/lin_alg.c
index 35b3ef00f4c80c54df81397bf3f61989b1fd83f4..e2ef102665422f7d7c77d21a6cb4cda1fb216723 100644
--- a/PG-PuReMD/src/lin_alg.c
+++ b/PG-PuReMD/src/lin_alg.c
@@ -3703,9 +3703,9 @@ int dual_PIPECG( reax_system const * const system, control_params const * const
Check_MPI_Error( ret, __FILE__, __LINE__ );
dual_apply_preconditioner( system, workspace, control, data, mpi_data, workspace->w2,
- workspace->n2, fresh_pre, LEFT );
+ workspace->n2, FALSE, LEFT );
dual_apply_preconditioner( system, workspace, control, data, mpi_data, workspace->n2,
- workspace->m2, fresh_pre, RIGHT );
+ workspace->m2, FALSE, RIGHT );
#if defined(NEUTRAL_TERRITORY)
Dual_Sparse_MatVec( system, control, data, mpi_data, H, workspace->m2,
@@ -3789,9 +3789,9 @@ int dual_PIPECG( reax_system const * const system, control_params const * const
Check_MPI_Error( ret, __FILE__, __LINE__ );
dual_apply_preconditioner( system, workspace, control, data, mpi_data, workspace->w2,
- workspace->n2, fresh_pre, LEFT );
+ workspace->n2, FALSE, LEFT );
dual_apply_preconditioner( system, workspace, control, data, mpi_data, workspace->n2,
- workspace->m2, fresh_pre, RIGHT );
+ workspace->m2, FALSE, RIGHT );
#if defined(NEUTRAL_TERRITORY)
Dual_Sparse_MatVec( system, control, data, mpi_data, H, workspace->m2,
@@ -4112,9 +4112,9 @@ int dual_PIPECR( reax_system const * const system, control_params const * const
}
dual_apply_preconditioner( system, workspace, control, data, mpi_data, workspace->w2,
- workspace->n2, fresh_pre, LEFT );
+ workspace->n2, FALSE, LEFT );
dual_apply_preconditioner( system, workspace, control, data, mpi_data, workspace->n2,
- workspace->m2, fresh_pre, RIGHT );
+ workspace->m2, FALSE, RIGHT );
#if defined(LOG_PERFORMANCE)
time = Get_Time( );
diff --git a/PG-PuReMD/src/reax_types.h b/PG-PuReMD/src/reax_types.h
index dfa540b48b34cb38dd2abb0913686423edb7f06c..e1e175a2ca9ac9cc56973ec1f837b10f424181f5 100644
--- a/PG-PuReMD/src/reax_types.h
+++ b/PG-PuReMD/src/reax_types.h
@@ -360,10 +360,11 @@
/* max. num. of active CUDA streams */
#define MAX_CUDA_STREAMS (5)
- /* max. num. of CUDA events used for synchronizing streams */
- #define MAX_CUDA_STREAM_EVENTS (4)
#endif
+/* max. num. of CUDA events used for synchronizing streams */
+#define MAX_CUDA_STREAM_EVENTS (4)
+
/* ensemble type */
enum ensemble