diff --git a/sPuReMD/src/charges.c b/sPuReMD/src/charges.c
index 9d2742cdfdb82247414a15752cba13d78d47558c..0080f73c7c28ee6452d37aad5b92ac8f6749b91b 100644
--- a/sPuReMD/src/charges.c
+++ b/sPuReMD/src/charges.c
@@ -1190,7 +1190,8 @@ static void Calculate_Charges_QEq( const reax_system * const system,
int i;
real u, s_sum, t_sum;
- s_sum = t_sum = 0.;
+ s_sum = 0.0;
+ t_sum = 0.0;
for ( i = 0; i < system->N_cm; ++i )
{
s_sum += workspace->s[0][i];
diff --git a/sPuReMD/src/lin_alg.c b/sPuReMD/src/lin_alg.c
index a1ac59ae26446ad81521626502e42e7198dd4078..30ca4aeacf529d6818f880bc5b414609bc5e27d1 100644
--- a/sPuReMD/src/lin_alg.c
+++ b/sPuReMD/src/lin_alg.c
@@ -1649,8 +1649,6 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
compute_full_sparse_matrix( A, &A_full );
compute_full_sparse_matrix( A_spar_patt, &A_spar_patt_full );
- // char file[100] = "H_spar_patt_full";
- // Print_Sparse_Matrix2(A_spar_patt_full, file, NULL);
// A_app_inv will be the same as A_spar_patt_full except the val array
if ( Allocate_Matrix( A_app_inv, A_spar_patt_full->n, A_spar_patt_full->m ) == FAILURE )
{
@@ -1658,7 +1656,6 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
exit( INSUFFICIENT_MEMORY );
}
-
(*A_app_inv)->start[(*A_app_inv)->n] = A_spar_patt_full->start[A_spar_patt_full->n];
// For each row of full A_spar_patt
@@ -1736,18 +1733,16 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
}
e_j[identity_pos] = 1.0;
- // call QR-decompostion from LAPACK
+ /* Solve the overdetermined system AX = B through the least-squares problem:
+ * min ||B - AX||_2 */
m = M;
n = N;
nrhs = 1;
lda = N;
- ldb = 1;
- /* Executable statements */
- // printf( "LAPACKE_dgels (row-major, high-level) Example Program Results\n" );
- /* Solve the equations A*X = B */
-
+ ldb = nrhs;
info = LAPACKE_dgels( LAPACK_ROW_MAJOR, 'N', m, n, nrhs, dense_matrix, lda,
e_j, ldb );
+
/* Check for the full rank */
if ( info > 0 )
{
@@ -1756,6 +1751,7 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
fprintf( stderr, "the least squares solution could not be computed.\n" );
exit( INVALID_INPUT );
}
+
/* Print least squares solution */
// print_matrix( "Least squares solution", n, nrhs, b, ldb );
@@ -1782,10 +1778,10 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
// Deallocate
Deallocate_Matrix( A_full );
Deallocate_Matrix( A_spar_patt_full );
- sfree( X, "Sparse_Approx_Inverse::X" );
- sfree( Y, "Sparse_Approx_Inverse::Y" );
- sfree( pos_x, "Sparse_Approx_Inverse::pos_x" );
sfree( pos_y, "Sparse_Approx_Inverse::pos_y" );
+ sfree( pos_x, "Sparse_Approx_Inverse::pos_x" );
+ sfree( Y, "Sparse_Approx_Inverse::Y" );
+ sfree( X, "Sparse_Approx_Inverse::X" );
return Get_Timing_Info( start );
}
@@ -1876,19 +1872,18 @@ static void Sparse_MatVec( const sparse_matrix * const A,
static void Sparse_MatVec_full( const sparse_matrix * const A,
const real * const x, real * const b )
{
- int i, j;
+ int i, pj;
Vector_MakeZero( b, A->n );
#ifdef _OPENMP
- #pragma omp for schedule(static) default(none) \
- private(i, j)
+ #pragma omp for schedule(static) default(none) private(i, j)
#endif
for ( i = 0; i < A->n; ++i )
{
- for ( j = A->start[i]; j < A->start[i + 1]; ++j )
+ for ( pj = A->start[i]; pj < A->start[i + 1]; ++pj )
{
- b[i] += A->val[j] * x[A->j[j]];
+ b[i] += A->val[pj] * x[A->j[pj]];
}
}
}
@@ -2934,14 +2929,14 @@ static void apply_preconditioner( const static_storage * const workspace, const
#ifdef _OPENMP
#pragma omp single
#endif
- {
- memcpy( y_p, y, sizeof(real) * workspace->H->n );
- }
+ {
+ memcpy( y_p, y, sizeof(real) * workspace->H->n );
+ }
- permute_vector( y_p, workspace->H->n, FALSE, LOWER );
- tri_solve_level_sched( workspace->L, y_p, x, workspace->L->n, LOWER, fresh_pre );
- tri_solve_level_sched( workspace->U, x, x, workspace->U->n, UPPER, fresh_pre );
- permute_vector( x, workspace->H->n, TRUE, UPPER );
+ permute_vector( y_p, workspace->H->n, FALSE, LOWER );
+ tri_solve_level_sched( workspace->L, y_p, x, workspace->L->n, LOWER, fresh_pre );
+ tri_solve_level_sched( workspace->U, x, x, workspace->U->n, UPPER, fresh_pre );
+ permute_vector( x, workspace->H->n, TRUE, UPPER );
break;
default:
fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
@@ -3034,7 +3029,7 @@ static void apply_preconditioner( const static_storage * const workspace, const
}
-/* generalized minimual residual iterative solver for sparse linear systems */
+/* generalized minimual residual method with restarting for sparse linear systems */
int GMRES( const static_storage * const workspace, const control_params * const control,
simulation_data * const data, const sparse_matrix * const H, const real * const b,
const real tol, real * const x, const int fresh_pre )
@@ -3043,6 +3038,8 @@ int GMRES( const static_storage * const workspace, const control_params * const
real cc, tmp1, tmp2, temp, ret_temp, bnorm, time_start;
N = H->n;
+ g_j = 0;
+ g_itr = 0;
#ifdef _OPENMP
#pragma omp parallel default(none) private(i, j, k, itr, bnorm, ret_temp) \
@@ -3052,131 +3049,30 @@ int GMRES( const static_storage * const workspace, const control_params * const
j = 0;
itr = 0;
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
+ time_start = Get_Time( );
bnorm = Norm( b, N );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
-
- if ( control->cm_solver_pre_comp_type == DIAG_PC )
- {
- /* apply preconditioner to residual */
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- apply_preconditioner( workspace, control, b, workspace->b_prc, fresh_pre );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
- }
- }
+ data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
/* GMRES outer-loop */
for ( itr = 0; itr < control->cm_solver_max_iters; ++itr )
{
/* calculate r0 */
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
+ time_start = Get_Time( );
Sparse_MatVec( H, x, workspace->b_prm );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_spmv += Get_Timing_Info( time_start );
- }
+ data->timing.cm_solver_spmv += Get_Timing_Info( time_start );
- if ( control->cm_solver_pre_comp_type == DIAG_PC )
- {
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- apply_preconditioner( workspace, control, workspace->b_prm, workspace->b_prm, FALSE );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
- }
- }
-
- if ( control->cm_solver_pre_comp_type == DIAG_PC )
- {
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- Vector_Sum( workspace->v[0], 1., workspace->b_prc, -1., workspace->b_prm, N );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
- }
- else
- {
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- Vector_Sum( workspace->v[0], 1., b, -1., workspace->b_prm, N );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
- }
+ time_start = Get_Time( );
+ Vector_Sum( workspace->b_prc, 1., b, -1., workspace->b_prm, N );
+ data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- if ( control->cm_solver_pre_comp_type != DIAG_PC )
- {
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- apply_preconditioner( workspace, control, workspace->v[0], workspace->v[0],
- itr == 0 ? fresh_pre : FALSE );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
- }
- }
+ time_start = Get_Time( );
+ apply_preconditioner( workspace, control, workspace->b_prc, workspace->v[0],
+ itr == 0 ? fresh_pre : FALSE );
+ data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
+ time_start = Get_Time( );
ret_temp = Norm( workspace->v[0], N );
+
#ifdef _OPENMP
#pragma omp single
#endif
@@ -3184,57 +3080,25 @@ int GMRES( const static_storage * const workspace, const control_params * const
workspace->g[0] = ret_temp;
}
- Vector_Scale( workspace->v[0], 1. / workspace->g[0], workspace->v[0], N );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
+ Vector_Scale( workspace->v[0], 1. / ret_temp, workspace->v[0], N );
+ data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
/* GMRES inner-loop */
for ( j = 0; j < control->cm_solver_restart && FABS(workspace->g[j]) / bnorm > tol; j++ )
{
/* matvec */
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- Sparse_MatVec( H, workspace->v[j], workspace->v[j + 1] );
-
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_spmv += Get_Timing_Info( time_start );
- }
-
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
- apply_preconditioner( workspace, control, workspace->v[j + 1], workspace->v[j + 1], FALSE );
+ time_start = Get_Time( );
+ Sparse_MatVec( H, workspace->v[j], workspace->b_prc );
+ data->timing.cm_solver_spmv += Get_Timing_Info( time_start );
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
- }
+ time_start = Get_Time( );
+ apply_preconditioner( workspace, control, workspace->b_prc, workspace->v[j + 1], FALSE );
+ data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
- // if ( control->cm_solver_pre_comp_type == DIAG_PC )
- // {
+// if ( control->cm_solver_pre_comp_type == DIAG_PC )
+// {
/* apply modified Gram-Schmidt to orthogonalize the new residual */
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
+ time_start = Get_Time( );
for ( i = 0; i <= j; i++ )
{
ret_temp = Dot( workspace->v[i], workspace->v[j + 1], N );
@@ -3249,26 +3113,21 @@ int GMRES( const static_storage * const workspace, const control_params * const
Vector_Add( workspace->v[j + 1], -workspace->h[i][j], workspace->v[i], N );
}
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
+ data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
// }
// else
// {
// //TODO: investigate correctness of not explicitly orthogonalizing first few vectors
// /* apply modified Gram-Schmidt to orthogonalize the new residual */
-//#ifdef _OPENMP
-// #pragma omp master
-//#endif
+//
+//
+//
// {
// time_start = Get_Time( );
// }
-//#ifdef _OPENMP
+//
// #pragma omp single
-//#endif
+//
// {
// for ( i = 0; i < j - 1; i++ )
// {
@@ -3279,30 +3138,26 @@ int GMRES( const static_storage * const workspace, const control_params * const
// for ( i = MAX(j - 1, 0); i <= j; i++ )
// {
// ret_temp = Dot( workspace->v[i], workspace->v[j + 1], N );
-//#ifdef _OPENMP
+//
// #pragma omp single
-//#endif
+//
// {
// workspace->h[i][j] = ret_temp;
// }
//
// Vector_Add( workspace->v[j + 1], -workspace->h[i][j], workspace->v[i], N );
// }
-//#ifdef _OPENMP
-// #pragma omp master
-//#endif
+//
+//
+//
// {
// data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
// }
// }
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- time_start = Get_Time( );
- }
+ time_start = Get_Time( );
ret_temp = Norm( workspace->v[j + 1], N );
+
#ifdef _OPENMP
#pragma omp single
#endif
@@ -3312,23 +3167,17 @@ int GMRES( const static_storage * const workspace, const control_params * const
Vector_Scale( workspace->v[j + 1],
1.0 / workspace->h[j + 1][j], workspace->v[j + 1], N );
+ data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
+ time_start = Get_Time( );
+// if ( control->cm_solver_pre_comp_type == NONE_PC ||
+// control->cm_solver_pre_comp_type == DIAG_PC )
+// {
+ /* Givens rotations on the upper-Hessenberg matrix to make it U */
#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
-
-#ifdef _OPENMP
- #pragma omp master
+ #pragma omp single
#endif
{
- time_start = Get_Time( );
- // if ( control->cm_solver_pre_comp_type == NONE_PC ||
- // control->cm_solver_pre_comp_type == DIAG_PC )
- // {
- /* Givens rotations on the upper-Hessenberg matrix to make it U */
for ( i = 0; i <= j; i++ )
{
if ( i == j )
@@ -3376,8 +3225,8 @@ int GMRES( const static_storage * const workspace, const control_params * const
workspace->g[j] = tmp1;
workspace->g[j + 1] = tmp2;
- data->timing.cm_solver_orthog += Get_Timing_Info( time_start );
}
+ data->timing.cm_solver_orthog += Get_Timing_Info( time_start );
#ifdef _OPENMP
#pragma omp barrier
@@ -3385,12 +3234,11 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
/* solve Hy = g: H is now upper-triangular, do back-substitution */
+ time_start = Get_Time( );
#ifdef _OPENMP
- #pragma omp master
+ #pragma omp single
#endif
{
- time_start = Get_Time( );
-
for ( i = j - 1; i >= 0; i-- )
{
temp = workspace->g[i];
@@ -3401,13 +3249,11 @@ int GMRES( const static_storage * const workspace, const control_params * const
workspace->y[i] = temp / workspace->h[i][i];
}
-
- data->timing.cm_solver_tri_solve += Get_Timing_Info( time_start );
-
- /* update x = x_0 + Vy */
- time_start = Get_Time( );
}
+ data->timing.cm_solver_tri_solve += Get_Timing_Info( time_start );
+ /* update x = x_0 + Vy */
+ time_start = Get_Time( );
Vector_MakeZero( workspace->p, N );
for ( i = 0; i < j; i++ )
@@ -3416,13 +3262,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
Vector_Add( x, 1., workspace->p, N );
-
-#ifdef _OPENMP
- #pragma omp master
-#endif
- {
- data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
- }
+ data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
/* stopping condition */
if ( FABS(workspace->g[j]) / bnorm <= tol )
@@ -3432,11 +3272,11 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
#ifdef _OPENMP
- #pragma omp master
+ #pragma omp single
#endif
{
- g_itr = itr;
g_j = j;
+ g_itr = itr;
}
}