diff --git a/sPuReMD/src/charges.c b/sPuReMD/src/charges.c
index 237faa5514ed99771327d1b662933394014c5f40..9d2742cdfdb82247414a15752cba13d78d47558c 100644
--- a/sPuReMD/src/charges.c
+++ b/sPuReMD/src/charges.c
@@ -862,7 +862,7 @@ static void Setup_Preconditioner_QEq( const reax_system * const system,
case SAI_PC:
Setup_Sparsity_Pattern( Hptr, control->cm_solver_pre_comp_sai_thres,
- workspace->H_spar_patt );
+ &workspace->H_spar_patt );
break;
default:
@@ -1014,7 +1014,7 @@ static void Setup_Preconditioner_EE( const reax_system * const system,
case SAI_PC:
Setup_Sparsity_Pattern( Hptr, control->cm_solver_pre_comp_sai_thres,
- workspace->H_spar_patt );
+ &workspace->H_spar_patt );
break;
default:
@@ -1168,7 +1168,7 @@ static void Setup_Preconditioner_ACKS2( const reax_system * const system,
case SAI_PC:
Setup_Sparsity_Pattern( Hptr, control->cm_solver_pre_comp_sai_thres,
- workspace->H_spar_patt );
+ &workspace->H_spar_patt );
break;
default:
diff --git a/sPuReMD/src/init_md.c b/sPuReMD/src/init_md.c
index fc9c46bac8d1888658aab60b2b436e969ea311f8..d392aa3ca19ffbeaad526f52bf7e7e1b35c5bea3 100644
--- a/sPuReMD/src/init_md.c
+++ b/sPuReMD/src/init_md.c
@@ -321,6 +321,8 @@ void Init_Workspace( reax_system *system, control_params *control,
workspace->H = NULL;
workspace->H_sp = NULL;
workspace->L = NULL;
+ workspace->H_spar_patt = NULL;
+ workspace->H_app_inv = NULL;
workspace->U = NULL;
workspace->Hdia_inv = NULL;
if ( control->cm_solver_pre_comp_type == ICHOLT_PC ||
diff --git a/sPuReMD/src/lin_alg.c b/sPuReMD/src/lin_alg.c
index b59d8f5c6f8cac072450c080369b62d0e3766b34..ccdfce52146b043a6af59cc6569b14eb968d0a2f 100644
--- a/sPuReMD/src/lin_alg.c
+++ b/sPuReMD/src/lin_alg.c
@@ -20,17 +20,18 @@
----------------------------------------------------------------------*/
#include "lin_alg.h"
-
#include "allocate.h"
#include "tool_box.h"
#include "vector.h"
+#include "print_utils.h"
+
/* Intel MKL */
#if defined(HAVE_LAPACKE_MKL)
- #include "mkl.h"
+#include "mkl.h"
/* reference LAPACK */
#elif defined(HAVE_LAPACKE)
- #include "lapacke.h"
+#include "lapacke.h"
#endif
typedef struct
@@ -194,7 +195,7 @@ void Sort_Matrix_Rows( sparse_matrix * const A )
* A has non-zero diagonals
* Each row of A has at least one non-zero (i.e., no rows with all zeros) */
static void compute_full_sparse_matrix( const sparse_matrix * const A,
- sparse_matrix ** A_full )
+ sparse_matrix ** A_full )
{
int count, i, pj;
sparse_matrix *A_t;
@@ -207,6 +208,8 @@ static void compute_full_sparse_matrix( const sparse_matrix * const A,
exit( INSUFFICIENT_MEMORY );
}
}
+
+
if ( Allocate_Matrix( &A_t, A->n, A->m ) == FAILURE )
{
fprintf( stderr, "not enough memory for full A. terminating.\n" );
@@ -219,6 +222,9 @@ static void compute_full_sparse_matrix( const sparse_matrix * const A,
count = 0;
for ( i = 0; i < A->n; ++i )
{
+
+ if((*A_full)->start == NULL){
+ }
(*A_full)->start[i] = count;
/* A: symmetric, lower triangular portion only stored */
@@ -253,7 +259,7 @@ static void compute_full_sparse_matrix( const sparse_matrix * const A,
* A has non-zero diagonals
* Each row of A has at least one non-zero (i.e., no rows with all zeros) */
void Setup_Sparsity_Pattern( const sparse_matrix * const A,
- const real filter, sparse_matrix * A_spar_patt )
+ const real filter, sparse_matrix ** A_spar_patt )
{
int i, pj, size;
real min, max, threshold, val;
@@ -261,18 +267,18 @@ void Setup_Sparsity_Pattern( const sparse_matrix * const A,
min = 0.0;
max = 0.0;
- if ( A_spar_patt == NULL )
+ if ( *A_spar_patt == NULL )
{
- if ( Allocate_Matrix( &A_spar_patt, A->n, A->m ) == FAILURE )
+ if ( Allocate_Matrix( A_spar_patt, A->n, A->m ) == FAILURE )
{
fprintf( stderr, "[SAI] Not enough memory for preconditioning matrices. terminating.\n" );
exit( INSUFFICIENT_MEMORY );
}
}
- else if ( (A_spar_patt->m) < (A->m) )
+ else if ( ((*A_spar_patt)->m) < (A->m) )
{
- Deallocate_Matrix( A_spar_patt );
- if ( Allocate_Matrix( &A_spar_patt, A->n, A->m ) == FAILURE )
+ Deallocate_Matrix( *A_spar_patt );
+ if ( Allocate_Matrix( A_spar_patt, A->n, A->m ) == FAILURE )
{
fprintf( stderr, "[SAI] Not enough memory for preconditioning matrices. terminating.\n" );
exit( INSUFFICIENT_MEMORY );
@@ -304,46 +310,45 @@ void Setup_Sparsity_Pattern( const sparse_matrix * const A,
}
}
- threshold = min + ( max - min ) * filter;
-
+ threshold = min + (max-min)*(1.0-filter);
// calculate the nnz of the sparsity pattern
-// for ( size = 0, i = 0; i < A->n; ++i )
-// {
-// for ( pj = A->start[i]; pj < A->start[i + 1]; ++pj )
-// {
-// if ( threshold <= A->val[pj] )
-// size++;
-// }
-// }
-//
-// if ( Allocate_Matrix( &A_spar_patt, A->n, size ) == NULL )
-// {
-// fprintf( stderr, "[SAI] Not enough memory for preconditioning matrices. terminating.\n" );
-// exit( INSUFFICIENT_MEMORY );
-// }
-
- //A_spar_patt->start[A_spar_patt->n] = size;
+ // for ( size = 0, i = 0; i < A->n; ++i )
+ // {
+ // for ( pj = A->start[i]; pj < A->start[i + 1]; ++pj )
+ // {
+ // if ( threshold <= A->val[pj] )
+ // size++;
+ // }
+ // }
+ //
+ // if ( Allocate_Matrix( A_spar_patt, A->n, size ) == NULL )
+ // {
+ // fprintf( stderr, "[SAI] Not enough memory for preconditioning matrices. terminating.\n" );
+ // exit( INSUFFICIENT_MEMORY );
+ // }
+
+ //(*A_spar_patt)->start[(*A_spar_patt)->n] = size;
// fill the sparsity pattern
for ( size = 0, i = 0; i < A->n; ++i )
{
- A_spar_patt->start[i] = size;
+ (*A_spar_patt)->start[i] = size;
for ( pj = A->start[i]; pj < A->start[i + 1]; ++pj )
{
- if ( threshold <= A->val[pj] )
+ if ( ( A->val[pj] >= threshold ) || ( A->j[pj]==i ) )
{
- A_spar_patt->val[size] = A->val[pj];
- A_spar_patt->j[size] = A->j[pj];
+ (*A_spar_patt)->val[size] = A->val[pj];
+ (*A_spar_patt)->j[size] = A->j[pj];
size++;
}
}
}
- A_spar_patt->start[A->n] = size;
+ (*A_spar_patt)->start[A->n] = size;
}
void Calculate_Droptol( const sparse_matrix * const A,
- real * const droptol, const real dtol )
+ real * const droptol, const real dtol )
{
int i, j, k;
real val;
@@ -353,13 +358,13 @@ void Calculate_Droptol( const sparse_matrix * const A,
#endif
#ifdef _OPENMP
- #pragma omp parallel default(none) private(i, j, k, val, tid), shared(droptol_local, stderr)
+#pragma omp parallel default(none) private(i, j, k, val, tid), shared(droptol_local, stderr)
#endif
{
#ifdef _OPENMP
tid = omp_get_thread_num();
- #pragma omp master
+#pragma omp master
{
/* keep b_local for program duration to avoid allocate/free
* overhead per Sparse_MatVec call*/
@@ -373,7 +378,7 @@ void Calculate_Droptol( const sparse_matrix * const A,
}
}
- #pragma omp barrier
+#pragma omp barrier
#endif
/* init droptol to 0 */
@@ -387,12 +392,12 @@ void Calculate_Droptol( const sparse_matrix * const A,
}
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
#endif
/* calculate sqaure of the norm of each row */
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < A->n; ++i )
{
@@ -420,9 +425,9 @@ void Calculate_Droptol( const sparse_matrix * const A,
}
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
for ( i = 0; i < A->n; ++i )
{
droptol[i] = 0.0;
@@ -432,13 +437,13 @@ void Calculate_Droptol( const sparse_matrix * const A,
}
}
- #pragma omp barrier
+#pragma omp barrier
#endif
/* calculate local droptol for each row */
//fprintf( stderr, "droptol: " );
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < A->n; ++i )
{
@@ -460,7 +465,7 @@ int Estimate_LU_Fill( const sparse_matrix * const A, const real * const droptol
fillin = 0;
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) private(i, pj, val) reduction(+: fillin)
#endif
for ( i = 0; i < A->n; ++i )
@@ -482,7 +487,7 @@ int Estimate_LU_Fill( const sparse_matrix * const A, const real * const droptol
#if defined(HAVE_SUPERLU_MT)
real SuperLU_Factorize( const sparse_matrix * const A,
- sparse_matrix * const L, sparse_matrix * const U )
+ sparse_matrix * const L, sparse_matrix * const U )
{
unsigned int i, pj, count, *Ltop, *Utop, r;
sparse_matrix *A_t;
@@ -511,10 +516,10 @@ real SuperLU_Factorize( const sparse_matrix * const A,
/* Default parameters to control factorization. */
#ifdef _OPENMP
//TODO: set as global parameter and use
- #pragma omp parallel \
+#pragma omp parallel \
default(none) shared(nprocs)
{
- #pragma omp master
+#pragma omp master
{
/* SuperLU_MT spawns threads internally, so set and pass parameter */
nprocs = omp_get_num_threads();
@@ -601,7 +606,7 @@ real SuperLU_Factorize( const sparse_matrix * const A,
xa[i] = count;
dCompRow_to_CompCol( A->n, A->n, 2 * A->start[A->n] - A->n, a, asub, xa,
- &at, &atsub, &xat );
+ &at, &atsub, &xat );
for ( i = 0; i < (2 * A->start[A->n] - A->n); ++i )
fprintf( stderr, "%6d", asub[i] );
@@ -656,8 +661,8 @@ real SuperLU_Factorize( const sparse_matrix * const A,
Apply perm_c to the columns of original A to form AC.
------------------------------------------------------------*/
pdgstrf_init( nprocs, fact, trans, refact, panel_size, relax,
- u, usepr, drop_tol, perm_c, perm_r,
- work, lwork, &A_S, &AC_S, &superlumt_options, &Gstat );
+ u, usepr, drop_tol, perm_c, perm_r,
+ work, lwork, &A_S, &AC_S, &superlumt_options, &Gstat );
for ( i = 0; i < ((NCPformat*)AC_S.Store)->nnz; ++i )
fprintf( stderr, "%6.1f", ((real*)(((NCPformat*)AC_S.Store)->nzval))[i] );
@@ -787,7 +792,7 @@ real diag_pre_comp( const sparse_matrix * const H, real * const Hdia_inv )
start = Get_Time( );
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) private(i)
#endif
for ( i = 0; i < H->n; ++i )
@@ -808,7 +813,7 @@ real diag_pre_comp( const sparse_matrix * const H, real * const Hdia_inv )
/* Incomplete Cholesky factorization with dual thresholding */
real ICHOLT( const sparse_matrix * const A, const real * const droptol,
- sparse_matrix * const L, sparse_matrix * const U )
+ sparse_matrix * const L, sparse_matrix * const U )
{
int *tmp_j;
real *tmp_val;
@@ -961,7 +966,7 @@ real ICHOLT( const sparse_matrix * const A, const real * const droptol,
* SIAM J. Sci. Comp. */
#if defined(TESTING)
real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
- sparse_matrix * const U_t, sparse_matrix * const U )
+ sparse_matrix * const U_t, sparse_matrix * const U )
{
unsigned int i, j, k, pj, x = 0, y = 0, ei_x, ei_y;
real *D, *D_inv, sum, start;
@@ -980,7 +985,7 @@ real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
}
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(D_inv, D) private(i)
#endif
for ( i = 0; i < A->n; ++i )
@@ -996,7 +1001,7 @@ real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
* transformation DAD, where D = D(1./SQRT(D(A))) */
memcpy( DAD->start, A->start, sizeof(int) * (A->n + 1) );
#ifdef _OPENMP
- #pragma omp parallel for schedule(guided) \
+#pragma omp parallel for schedule(guided) \
default(none) shared(DAD, D_inv, D) private(i, pj)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1022,7 +1027,7 @@ real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
{
/* for each nonzero */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, stderr) private(sum, ei_x, ei_y, k) firstprivate(x, y)
#endif
for ( j = 0; j < A->start[A->n]; ++j )
@@ -1077,7 +1082,7 @@ real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
fprintf( stderr, "Numeric breakdown in ICHOL_PAR. Terminating.\n");
#if defined(DEBUG_FOCUS)
fprintf( stderr, "A(%5d,%5d) = %10.3f\n",
- k - 1, A->entries[j].j, A->entries[j].val );
+ k - 1, A->entries[j].j, A->entries[j].val );
fprintf( stderr, "sum = %10.3f\n", sum);
#endif
exit(NUMERIC_BREAKDOWN);
@@ -1097,7 +1102,7 @@ real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
* since DAD \approx U^{T}U, so
* D^{-1}DADD^{-1} = A \approx D^{-1}U^{T}UD^{-1} */
#ifdef _OPENMP
- #pragma omp parallel for schedule(guided) \
+#pragma omp parallel for schedule(guided) \
default(none) shared(D_inv) private(i, pj)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1140,7 +1145,7 @@ real ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
* sweeps: number of loops over non-zeros for computation
* L / U: factorized triangular matrices (A \approx LU), CSR format */
real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
- sparse_matrix * const L, sparse_matrix * const U )
+ sparse_matrix * const L, sparse_matrix * const U )
{
unsigned int i, j, k, pj, x, y, ei_x, ei_y;
real *D, *D_inv, sum, start;
@@ -1157,7 +1162,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
}
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(D, D_inv) private(i)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1171,7 +1176,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
* transformation DAD, where D = D(1./SQRT(abs(D(A)))) */
memcpy( DAD->start, A->start, sizeof(int) * (A->n + 1) );
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, D) private(i, pj)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1199,7 +1204,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
/* L has unit diagonal, by convention */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) default(none) private(i)
+#pragma omp parallel for schedule(static) default(none) private(i)
#endif
for ( i = 0; i < A->n; ++i )
{
@@ -1210,7 +1215,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
{
/* for each nonzero in L */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD) private(j, k, x, y, ei_x, ei_y, sum)
#endif
for ( j = 0; j < DAD->start[DAD->n]; ++j )
@@ -1262,7 +1267,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
}
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD) private(j, k, x, y, ei_x, ei_y, sum)
#endif
for ( j = 0; j < DAD->start[DAD->n]; ++j )
@@ -1315,7 +1320,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
* since DAD \approx LU, then
* D^{-1}DADD^{-1} = A \approx D^{-1}LUD^{-1} */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, D_inv) private(i, pj)
#endif
for ( i = 0; i < DAD->n; ++i )
@@ -1355,7 +1360,7 @@ real ILU_PAR( const sparse_matrix * const A, const unsigned int sweeps,
* sweeps: number of loops over non-zeros for computation
* L / U: factorized triangular matrices (A \approx LU), CSR format */
real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
- const unsigned int sweeps, sparse_matrix * const L, sparse_matrix * const U )
+ const unsigned int sweeps, sparse_matrix * const L, sparse_matrix * const U )
{
unsigned int i, j, k, pj, x, y, ei_x, ei_y, Ltop, Utop;
real *D, *D_inv, sum, start;
@@ -1379,7 +1384,7 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
}
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(D, D_inv) private(i)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1392,7 +1397,7 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
* transformation DAD, where D = D(1./SQRT(D(A))) */
memcpy( DAD->start, A->start, sizeof(int) * (A->n + 1) );
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, D) private(i, pj)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1420,7 +1425,7 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
/* L has unit diagonal, by convention */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) private(i) shared(L_temp)
#endif
for ( i = 0; i < A->n; ++i )
@@ -1432,7 +1437,7 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
{
/* for each nonzero in L */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, L_temp, U_temp) private(j, k, x, y, ei_x, ei_y, sum)
#endif
for ( j = 0; j < DAD->start[DAD->n]; ++j )
@@ -1484,7 +1489,7 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
}
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, L_temp, U_temp) private(j, k, x, y, ei_x, ei_y, sum)
#endif
for ( j = 0; j < DAD->start[DAD->n]; ++j )
@@ -1537,7 +1542,7 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
* since DAD \approx LU, then
* D^{-1}DADD^{-1} = A \approx D^{-1}LUD^{-1} */
#ifdef _OPENMP
- #pragma omp parallel for schedule(static) \
+#pragma omp parallel for schedule(static) \
default(none) shared(DAD, L_temp, U_temp, D_inv) private(i, pj)
#endif
for ( i = 0; i < DAD->n; ++i )
@@ -1611,16 +1616,17 @@ real ILUT_PAR( const sparse_matrix * const A, const real * droptol,
#if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL)
real Sparse_Approx_Inverse( const sparse_matrix * const A,
- const sparse_matrix * const A_spar_patt,
- sparse_matrix ** A_app_inv )
+ const sparse_matrix * const A_spar_patt,
+ sparse_matrix ** A_app_inv )
{
+ //trial
int i, k, pj, j_temp, identity_pos;
int N, M, d_i, d_j;
lapack_int m, n, nrhs, lda, ldb, info;
int *pos_x, *pos_y;
real start;
real *e_j, *dense_matrix;
- sparse_matrix *A_full, *A_spar_patt_full;
+ sparse_matrix *A_full = NULL, *A_spar_patt_full = NULL;
char *X, *Y;
start = Get_Time( );
@@ -1642,24 +1648,28 @@ 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 )
{
fprintf( stderr, "not enough memory for approximate inverse matrix. terminating.\n" );
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
for ( i = 0; i < A_spar_patt_full->n; ++i )
{
- // N = A_spar_patt_full->start[i + 1] - A_spar_patt_full->start[i];
N = 0;
M = 0;
// find column indices of nonzeros (which will be the columns indices of the dense matrix)
for ( pj = A_spar_patt_full->start[i]; pj < A_spar_patt_full->start[i + 1]; ++pj )
{
+
j_temp = A_spar_patt_full->j[pj];
Y[j_temp] = 1;
@@ -1691,7 +1701,7 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
}
// allocate memory for NxM dense matrix
- smalloc( sizeof(real) * N * M,
+ dense_matrix = (real *) smalloc( sizeof(real) * N * M,
"Sparse_Approx_Inverse::dense_matrix" );
// fill in the entries of dense matrix
@@ -1702,22 +1712,22 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
{
dense_matrix[d_i * N + d_j] = 0.0;
}
-
// change the value if any of the column indices is seen
for ( d_j = A_full->start[pos_x[d_i]];
d_j < A_full->start[pos_x[d_i + 1]]; ++d_j )
{
if ( Y[A_full->j[d_j]] == 1 )
{
- dense_matrix[d_i * N + pos_y[d_j]] = A_full->val[d_j];
+ dense_matrix[d_i * N + pos_y[A_full->j[d_j]]] = A_full->val[d_j];
}
}
+
}
/* create the right hand side of the linear equation
that is the full column of the identity matrix*/
- smalloc( sizeof(char) * M,
- "Sparse_Approx_Inverse::M" );
+ e_j = (real *) smalloc( sizeof(real) * M,
+ "Sparse_Approx_Inverse::e_j" );
for ( k = 0; k < M; ++k )
{
@@ -1734,6 +1744,7 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
/* Executable statements */
// printf( "LAPACKE_dgels (row-major, high-level) Example Program Results\n" );
/* Solve the equations A*X = B */
+
info = LAPACKE_dgels( LAPACK_ROW_MAJOR, 'N', m, n, nrhs, dense_matrix, lda,
e_j, ldb );
/* Check for the full rank */
@@ -1756,24 +1767,24 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
}
//empty variables that will be used next iteration
- srealloc( dense_matrix, 0, "Sparse_Approx_Inverse::dense_matrix" );
- srealloc( e_j, 0, "Sparse_Approx_Inverse::e_j" );
- for ( i = 0; i < A->n; ++i )
+ sfree( dense_matrix, "Sparse_Approx_Inverse::dense_matrix" );
+ sfree( e_j, "Sparse_Approx_Inverse::e_j" );
+ for ( k = 0; k < A->n; ++k )
{
- X[i] = 0;
- Y[i] = 0;
- pos_x[i] = 0;
- pos_y[i] = 0;
+ X[k] = 0;
+ Y[k] = 0;
+ pos_x[k] = 0;
+ pos_y[k] = 0;
}
}
- // Deallocate?
+ // Deallocate
Deallocate_Matrix( A_full );
Deallocate_Matrix( A_spar_patt_full );
- srealloc( X, 0, "Sparse_Approx_Inverse::X" );
- srealloc( Y, 0, "Sparse_Approx_Inverse::Y" );
- srealloc( pos_x, 0, "Sparse_Approx_Inverse::pos_x" );
- srealloc( pos_y, 0, "Sparse_Approx_Inverse::pos_y" );
+ 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" );
return Get_Timing_Info( start );
}
@@ -1786,7 +1797,7 @@ real Sparse_Approx_Inverse( const sparse_matrix * const A,
* x: vector
* b: vector (result) */
static void Sparse_MatVec( const sparse_matrix * const A,
- const real * const x, real * const b )
+ const real * const x, real * const b )
{
int i, j, k, n, si, ei;
real H;
@@ -1800,7 +1811,7 @@ static void Sparse_MatVec( const sparse_matrix * const A,
#ifdef _OPENMP
tid = omp_get_thread_num( );
- #pragma omp single
+#pragma omp single
{
/* keep b_local for program duration to avoid allocate/free
* overhead per Sparse_MatVec call*/
@@ -1815,7 +1826,7 @@ static void Sparse_MatVec( const sparse_matrix * const A,
Vector_MakeZero( (real * const)b_local, omp_get_num_threads() * n );
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < n; ++i )
{
@@ -1844,7 +1855,7 @@ static void Sparse_MatVec( const sparse_matrix * const A,
}
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
for ( i = 0; i < n; ++i )
{
for ( j = 0; j < omp_get_num_threads(); ++j )
@@ -1936,12 +1947,12 @@ void Transpose_I( sparse_matrix * const A )
* N: dimensions of preconditioner and vectors (# rows in H)
*/
static void diag_pre_app( const real * const Hdia_inv, const real * const y,
- real * const x, const int N )
+ real * const x, const int N )
{
unsigned int i;
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < N; ++i )
{
@@ -1962,13 +1973,13 @@ static void diag_pre_app( const real * const Hdia_inv, const real * const y,
* LU has non-zero diagonals
* Each row of LU has at least one non-zero (i.e., no rows with all zeros) */
void tri_solve( const sparse_matrix * const LU, const real * const y,
- real * const x, const int N, const TRIANGULARITY tri )
+ real * const x, const int N, const TRIANGULARITY tri )
{
int i, pj, j, si, ei;
real val;
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
if ( tri == LOWER )
@@ -2020,13 +2031,13 @@ void tri_solve( const sparse_matrix * const LU, const real * const y,
* LU has non-zero diagonals
* Each row of LU has at least one non-zero (i.e., no rows with all zeros) */
void tri_solve_level_sched( const sparse_matrix * const LU,
- const real * const y, real * const x, const int N,
- const TRIANGULARITY tri, int find_levels )
+ const real * const y, real * const x, const int N,
+ const TRIANGULARITY tri, int find_levels )
{
int i, j, pj, local_row, local_level;
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
if ( tri == LOWER )
@@ -2133,7 +2144,7 @@ void tri_solve_level_sched( const sparse_matrix * const LU,
for ( i = 0; i < levels; ++i )
{
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( j = level_rows_cnt[i]; j < level_rows_cnt[i + 1]; ++j )
{
@@ -2153,7 +2164,7 @@ void tri_solve_level_sched( const sparse_matrix * const LU,
for ( i = 0; i < levels; ++i )
{
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( j = level_rows_cnt[i]; j < level_rows_cnt[i + 1]; ++j )
{
@@ -2170,7 +2181,7 @@ void tri_solve_level_sched( const sparse_matrix * const LU,
}
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
/* save level info for re-use if performing repeated triangular solves via preconditioning */
@@ -2250,7 +2261,7 @@ static void compute_H_full( const sparse_matrix * const H )
void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
{
#ifdef _OPENMP
- #pragma omp parallel
+#pragma omp parallel
#endif
{
#define MAX_COLOR (500)
@@ -2267,7 +2278,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
#endif
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
memset( color, 0, sizeof(unsigned int) * A->n );
@@ -2279,7 +2290,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
if ( tri == LOWER )
{
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < A->n; ++i )
{
@@ -2289,7 +2300,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
else
{
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < A->n; ++i )
{
@@ -2305,7 +2316,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
}
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
#endif
while ( recolor_cnt > 0 )
@@ -2314,7 +2325,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
/* color vertices */
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < recolor_cnt; ++i )
{
@@ -2342,14 +2353,14 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
recolor_cnt_local = 0;
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
recolor_cnt = 0;
}
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < temp; ++i )
{
@@ -2371,9 +2382,9 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
conflict_cnt[tid + 1] = recolor_cnt_local;
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
- #pragma omp master
+#pragma omp master
#endif
{
conflict_cnt[0] = 0;
@@ -2385,7 +2396,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
}
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
#endif
/* copy thread-local conflicts into shared buffer */
@@ -2396,9 +2407,9 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
}
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
- #pragma omp single
+#pragma omp single
#endif
{
temp_ptr = to_color;
@@ -2421,7 +2432,7 @@ void graph_coloring( const sparse_matrix * const A, const TRIANGULARITY tri )
//#endif
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
#endif
}
}
@@ -2475,12 +2486,12 @@ void sort_colors( const unsigned int n, const TRIANGULARITY tri )
* tri: coloring to triangular factor to use (lower/upper)
*/
static void permute_vector( real * const x, const unsigned int n, const int invert_map,
- const TRIANGULARITY tri )
+ const TRIANGULARITY tri )
{
unsigned int i;
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
if ( x_p == NULL )
@@ -2503,7 +2514,7 @@ static void permute_vector( real * const x, const unsigned int n, const int inve
}
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < n; ++i )
{
@@ -2511,7 +2522,7 @@ static void permute_vector( real * const x, const unsigned int n, const int inve
}
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
memcpy( x, x_p, sizeof(real) * n );
@@ -2667,7 +2678,7 @@ sparse_matrix * setup_graph_coloring( sparse_matrix * const H )
if ( color == NULL )
{
#ifdef _OPENMP
- #pragma omp parallel
+#pragma omp parallel
{
num_thread = omp_get_num_threads();
}
@@ -2719,15 +2730,15 @@ sparse_matrix * setup_graph_coloring( sparse_matrix * const H )
* Note: Newmann series arises from series expansion of the inverse of
* the coefficient matrix in the triangular system */
void jacobi_iter( const sparse_matrix * const R, const real * const Dinv,
- const real * const b, real * const x, const TRIANGULARITY tri, const
- unsigned int maxiter )
+ const real * const b, real * const x, const TRIANGULARITY tri, const
+ unsigned int maxiter )
{
unsigned int i, k, si = 0, ei = 0, iter;
iter = 0;
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
if ( Dinv_b == NULL )
@@ -2760,7 +2771,7 @@ void jacobi_iter( const sparse_matrix * const R, const real * const Dinv,
/* precompute and cache, as invariant in loop below */
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
for ( i = 0; i < R->n; ++i )
{
@@ -2771,7 +2782,7 @@ void jacobi_iter( const sparse_matrix * const R, const real * const Dinv,
{
// x_{k+1} = G*x_{k} + Dinv*b;
#ifdef _OPENMP
- #pragma omp for schedule(guided)
+#pragma omp for schedule(guided)
#endif
for ( i = 0; i < R->n; ++i )
{
@@ -2799,7 +2810,7 @@ void jacobi_iter( const sparse_matrix * const R, const real * const Dinv,
}
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
rp3 = rp;
@@ -2827,7 +2838,7 @@ void jacobi_iter( const sparse_matrix * const R, const real * const Dinv,
* 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( const static_storage * const workspace, const control_params * const control,
- const real * const y, real * const x, const int fresh_pre )
+ const real * const y, real * const x, const int fresh_pre )
{
int i, si;
@@ -2840,157 +2851,157 @@ static void apply_preconditioner( const static_storage * const workspace, const
{
switch ( control->cm_solver_pre_app_type )
{
- case TRI_SOLVE_PA:
- switch ( control->cm_solver_pre_comp_type )
- {
- case DIAG_PC:
- diag_pre_app( workspace->Hdia_inv, y, x, workspace->H->n );
- break;
- case ICHOLT_PC:
- case ILU_PAR_PC:
- case ILUT_PAR_PC:
- tri_solve( workspace->L, y, x, workspace->L->n, LOWER );
- tri_solve( workspace->U, x, x, workspace->U->n, UPPER );
- break;
- case SAI_PC:
- //TODO: add code to compute SAI first
- // Sparse_MatVec( SAI, y, x );
- 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 DIAG_PC:
- diag_pre_app( workspace->Hdia_inv, y, x, workspace->H->n );
- break;
- case ICHOLT_PC:
- case ILU_PAR_PC:
- case ILUT_PAR_PC:
- tri_solve_level_sched( workspace->L, y, x, workspace->L->n, LOWER, fresh_pre );
- tri_solve_level_sched( workspace->U, x, x, workspace->U->n, UPPER, fresh_pre );
- break;
- case SAI_PC:
- //TODO: add code to compute SAI first
- // Sparse_MatVec( SAI, y, x );
- default:
- fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
- exit( INVALID_INPUT );
+ case TRI_SOLVE_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case DIAG_PC:
+ diag_pre_app( workspace->Hdia_inv, y, x, workspace->H->n );
+ break;
+ case ICHOLT_PC:
+ case ILU_PAR_PC:
+ case ILUT_PAR_PC:
+ tri_solve( workspace->L, y, x, workspace->L->n, LOWER );
+ tri_solve( workspace->U, x, x, workspace->U->n, UPPER );
+ break;
+ case SAI_PC:
+ //TODO: add code to compute SAI first
+ // Sparse_MatVec( SAI, y, x );
+ break;
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
break;
- }
- break;
- case TRI_SOLVE_GC_PA:
- switch ( control->cm_solver_pre_comp_type )
- {
- case DIAG_PC:
- case SAI_PC:
- fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
- exit( INVALID_INPUT );
+ case TRI_SOLVE_LEVEL_SCHED_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case DIAG_PC:
+ diag_pre_app( workspace->Hdia_inv, y, x, workspace->H->n );
+ break;
+ case ICHOLT_PC:
+ case ILU_PAR_PC:
+ case ILUT_PAR_PC:
+ tri_solve_level_sched( workspace->L, y, x, workspace->L->n, LOWER, fresh_pre );
+ tri_solve_level_sched( workspace->U, x, x, workspace->U->n, UPPER, fresh_pre );
+ break;
+ case SAI_PC:
+ //TODO: add code to compute SAI first
+ // Sparse_MatVec( SAI, y, x );
+ default:
+ fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ }
break;
- case ICHOLT_PC:
- case ILU_PAR_PC:
- case ILUT_PAR_PC:
+ case TRI_SOLVE_GC_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case DIAG_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ case ICHOLT_PC:
+ case ILU_PAR_PC:
+ case ILUT_PAR_PC:
#ifdef _OPENMP
- #pragma omp single
+#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 );
- 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 DIAG_PC:
- case SAI_PC:
- fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
- exit( INVALID_INPUT );
+ 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" );
+ exit( INVALID_INPUT );
+ break;
+ }
break;
- case ICHOLT_PC:
- case ILU_PAR_PC:
- case ILUT_PAR_PC:
+ case JACOBI_ITER_PA:
+ switch ( control->cm_solver_pre_comp_type )
+ {
+ case DIAG_PC:
+ case SAI_PC:
+ fprintf( stderr, "Unsupported preconditioner computation/application method combination. Terminating...\n" );
+ exit( INVALID_INPUT );
+ break;
+ case ICHOLT_PC:
+ case ILU_PAR_PC:
+ case ILUT_PAR_PC:
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
- {
- if ( Dinv_L == NULL )
- {
- if ( (Dinv_L = (real*) malloc(sizeof(real) * workspace->L->n)) == NULL )
- {
- fprintf( stderr, "not enough memory for Jacobi iteration matrices. terminating.\n" );
- exit( INSUFFICIENT_MEMORY );
- }
- }
- }
+ {
+ if ( Dinv_L == NULL )
+ {
+ if ( (Dinv_L = (real*) malloc(sizeof(real) * workspace->L->n)) == NULL )
+ {
+ fprintf( stderr, "not enough memory for Jacobi iteration matrices. terminating.\n" );
+ exit( INSUFFICIENT_MEMORY );
+ }
+ }
+ }
- /* construct D^{-1}_L */
- if ( fresh_pre == TRUE )
- {
+ /* construct D^{-1}_L */
+ if ( fresh_pre == TRUE )
+ {
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
- for ( i = 0; i < workspace->L->n; ++i )
- {
- si = workspace->L->start[i + 1] - 1;
- Dinv_L[i] = 1. / workspace->L->val[si];
- }
- }
+ for ( i = 0; i < workspace->L->n; ++i )
+ {
+ si = workspace->L->start[i + 1] - 1;
+ Dinv_L[i] = 1. / workspace->L->val[si];
+ }
+ }
- jacobi_iter( workspace->L, Dinv_L, y, x, LOWER, control->cm_solver_pre_app_jacobi_iters );
+ jacobi_iter( workspace->L, Dinv_L, y, x, LOWER, control->cm_solver_pre_app_jacobi_iters );
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
- {
- if ( Dinv_U == NULL )
- {
- if ( (Dinv_U = (real*) malloc(sizeof(real) * workspace->U->n)) == NULL )
- {
- fprintf( stderr, "not enough memory for Jacobi iteration matrices. terminating.\n" );
- exit( INSUFFICIENT_MEMORY );
- }
- }
- }
+ {
+ if ( Dinv_U == NULL )
+ {
+ if ( (Dinv_U = (real*) malloc(sizeof(real) * workspace->U->n)) == NULL )
+ {
+ fprintf( stderr, "not enough memory for Jacobi iteration matrices. terminating.\n" );
+ exit( INSUFFICIENT_MEMORY );
+ }
+ }
+ }
- /* construct D^{-1}_U */
- if ( fresh_pre == TRUE )
- {
+ /* construct D^{-1}_U */
+ if ( fresh_pre == TRUE )
+ {
#ifdef _OPENMP
- #pragma omp for schedule(static)
+#pragma omp for schedule(static)
#endif
- for ( i = 0; i < workspace->U->n; ++i )
- {
- si = workspace->U->start[i];
- Dinv_U[i] = 1. / workspace->U->val[si];
- }
- }
+ for ( i = 0; i < workspace->U->n; ++i )
+ {
+ si = workspace->U->start[i];
+ Dinv_U[i] = 1. / workspace->U->val[si];
+ }
+ }
- jacobi_iter( workspace->U, Dinv_U, y, x, UPPER, control->cm_solver_pre_app_jacobi_iters );
- break;
+ jacobi_iter( workspace->U, 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;
- default:
- fprintf( stderr, "Unrecognized preconditioner application method. Terminating...\n" );
- exit( INVALID_INPUT );
- break;
}
}
@@ -2999,8 +3010,8 @@ static void apply_preconditioner( const static_storage * const workspace, const
/* generalized minimual residual iterative solver 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 )
+ simulation_data * const data, const sparse_matrix * const H, const real * const b,
+ const real tol, real * const x, const int fresh_pre )
{
int i, j, k, itr, N, g_j, g_itr;
real cc, tmp1, tmp2, temp, ret_temp, bnorm, time_start;
@@ -3008,7 +3019,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
N = H->n;
#ifdef _OPENMP
- #pragma omp parallel default(none) private(i, j, k, itr, bnorm, ret_temp) \
+#pragma omp parallel default(none) private(i, j, k, itr, bnorm, ret_temp) \
shared(N, cc, tmp1, tmp2, temp, time_start, g_itr, g_j, stderr)
#endif
{
@@ -3016,14 +3027,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
itr = 0;
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
bnorm = Norm( b, N );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
@@ -3033,14 +3044,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
{
/* apply preconditioner to residual */
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
apply_preconditioner( workspace, control, b, workspace->b_prc, fresh_pre );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
@@ -3052,14 +3063,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
{
/* calculate r0 */
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
Sparse_MatVec( H, x, workspace->b_prm );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_spmv += Get_Timing_Info( time_start );
@@ -3068,14 +3079,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
if ( control->cm_solver_pre_comp_type == DIAG_PC )
{
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
apply_preconditioner( workspace, control, workspace->b_prm, workspace->b_prm, FALSE );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
@@ -3085,14 +3096,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
if ( control->cm_solver_pre_comp_type == DIAG_PC )
{
#ifdef _OPENMP
- #pragma omp master
+#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
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
@@ -3101,14 +3112,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
else
{
#ifdef _OPENMP
- #pragma omp master
+#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
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
@@ -3118,15 +3129,15 @@ int GMRES( const static_storage * const workspace, const control_params * const
if ( control->cm_solver_pre_comp_type != DIAG_PC )
{
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
apply_preconditioner( workspace, control, workspace->v[0], workspace->v[0],
- itr == 0 ? fresh_pre : FALSE );
+ itr == 0 ? fresh_pre : FALSE );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
@@ -3134,14 +3145,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
ret_temp = Norm( workspace->v[0], N );
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
workspace->g[0] = ret_temp;
@@ -3149,7 +3160,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
Vector_Scale( workspace->v[0], 1. / workspace->g[0], workspace->v[0], N );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
@@ -3160,7 +3171,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
{
/* matvec */
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
@@ -3168,14 +3179,14 @@ int GMRES( const static_storage * const workspace, const control_params * const
Sparse_MatVec( H, workspace->v[j], workspace->v[j + 1] );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_spmv += Get_Timing_Info( time_start );
}
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
@@ -3183,7 +3194,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
apply_preconditioner( workspace, control, workspace->v[j + 1], workspace->v[j + 1], FALSE );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_pre_app += Get_Timing_Info( time_start );
@@ -3193,7 +3204,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
// {
/* apply modified Gram-Schmidt to orthogonalize the new residual */
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
@@ -3203,7 +3214,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
ret_temp = Dot( workspace->v[i], workspace->v[j + 1], N );
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
workspace->h[i][j] = ret_temp;
@@ -3213,7 +3224,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
@@ -3260,31 +3271,31 @@ int GMRES( const static_storage * const workspace, const control_params * const
// }
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
}
ret_temp = Norm( workspace->v[j + 1], N );
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
{
workspace->h[j + 1][j] = ret_temp;
}
Vector_Scale( workspace->v[j + 1],
- 1.0 / workspace->h[j + 1][j], workspace->v[j + 1], N );
+ 1.0 / workspace->h[j + 1][j], workspace->v[j + 1], N );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
}
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
@@ -3302,9 +3313,9 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
tmp1 = workspace->hc[i] * workspace->h[i][j] +
- workspace->hs[i] * workspace->h[i + 1][j];
+ workspace->hs[i] * workspace->h[i + 1][j];
tmp2 = -workspace->hs[i] * workspace->h[i][j] +
- workspace->hc[i] * workspace->h[i + 1][j];
+ workspace->hc[i] * workspace->h[i + 1][j];
workspace->h[i][j] = tmp1;
workspace->h[i + 1][j] = tmp2;
@@ -3343,13 +3354,13 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
#endif
}
/* solve Hy = g: H is now upper-triangular, do back-substitution */
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
time_start = Get_Time( );
@@ -3381,7 +3392,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
Vector_Add( x, 1., workspace->p, N );
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
data->timing.cm_solver_vector_ops += Get_Timing_Info( time_start );
@@ -3395,7 +3406,7 @@ int GMRES( const static_storage * const workspace, const control_params * const
}
#ifdef _OPENMP
- #pragma omp master
+#pragma omp master
#endif
{
g_itr = itr;
@@ -3414,9 +3425,9 @@ int GMRES( const static_storage * const workspace, const control_params * const
int GMRES_HouseHolder( const static_storage * const workspace,
- const control_params * const control, simulation_data * const data,
- const sparse_matrix * const H, const real * const b, real tol,
- real * const x, const int fresh_pre )
+ const control_params * const control, simulation_data * const data,
+ const sparse_matrix * const H, const real * const b, real tol,
+ real * const x, const int fresh_pre )
{
int i, j, k, itr, N;
real cc, tmp1, tmp2, temp, bnorm;
@@ -3623,7 +3634,7 @@ int CG( const static_storage * const workspace, const control_params * const con
z = workspace->p;
#ifdef _OPENMP
- #pragma omp parallel default(none) private(i, tmp, alpha, beta, b_norm, r_norm, sig_old, sig_new) \
+#pragma omp parallel default(none) private(i, tmp, alpha, beta, b_norm, r_norm, sig_old, sig_new) \
shared(itr, N, d, r, p, z)
#endif
{
@@ -3659,7 +3670,7 @@ int CG( const static_storage * const workspace, const control_params * const con
}
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
itr = i;
}
@@ -3676,8 +3687,8 @@ int CG( const static_storage * const workspace, const control_params * const con
/* Steepest Descent */
int SDM( const static_storage * const workspace, const control_params * const control,
- const sparse_matrix * const H, const real * const b, const real tol,
- real * const x, const int fresh_pre )
+ const sparse_matrix * const H, const real * const b, const real tol,
+ real * const x, const int fresh_pre )
{
int i, itr, N;
real tmp, alpha, b_norm;
@@ -3686,7 +3697,7 @@ int SDM( const static_storage * const workspace, const control_params * const co
N = H->n;
#ifdef _OPENMP
- #pragma omp parallel default(none) private(i, tmp, alpha, b_norm, sig) \
+#pragma omp parallel default(none) private(i, tmp, alpha, b_norm, sig) \
shared(itr, N)
#endif
{
@@ -3710,7 +3721,7 @@ int SDM( const static_storage * const workspace, const control_params * const co
* (Dot function has persistent state in the form
* of a shared global variable for the OpenMP version) */
#ifdef _OPENMP
- #pragma omp barrier
+#pragma omp barrier
#endif
tmp = Dot( workspace->d, workspace->q, N );
@@ -3723,7 +3734,7 @@ int SDM( const static_storage * const workspace, const control_params * const co
}
#ifdef _OPENMP
- #pragma omp single
+#pragma omp single
#endif
itr = i;
}
diff --git a/sPuReMD/src/lin_alg.h b/sPuReMD/src/lin_alg.h
index 683b0c44367edec4eb81a91fa0503bc7ba2a2cae..6caf7a1a052decd8032eba19e56e8010b0939b42 100644
--- a/sPuReMD/src/lin_alg.h
+++ b/sPuReMD/src/lin_alg.h
@@ -33,7 +33,7 @@ typedef enum
void Sort_Matrix_Rows( sparse_matrix * const );
void Setup_Sparsity_Pattern( const sparse_matrix * const,
- const real, sparse_matrix * );
+ const real, sparse_matrix ** );
int Estimate_LU_Fill( const sparse_matrix * const, const real * const );
diff --git a/sPuReMD/src/mytypes.h b/sPuReMD/src/mytypes.h
index a66758b1fb5d00dad29edf656ba536dc7d7fdee8..51f24d401b1337a9d8059df252d51864114c7106 100644
--- a/sPuReMD/src/mytypes.h
+++ b/sPuReMD/src/mytypes.h
@@ -607,7 +607,7 @@ typedef struct
unsigned int cm_solver_pre_comp_refactor;
real cm_solver_pre_comp_droptol;
unsigned int cm_solver_pre_comp_sweeps;
- unsigned int cm_solver_pre_comp_sai_thres;
+ real cm_solver_pre_comp_sai_thres;
unsigned int cm_solver_pre_app_type;
unsigned int cm_solver_pre_app_jacobi_iters;