diff --git a/puremd_rc_1003/sPuReMD/GMRES.c b/puremd_rc_1003/sPuReMD/GMRES.c
index aa40cf4a71e2d0e988da950fd4e4cd1096dd3600..bbc9fc0e226972258fe53552e40ebe3f17b116bc 100644
--- a/puremd_rc_1003/sPuReMD/GMRES.c
+++ b/puremd_rc_1003/sPuReMD/GMRES.c
@@ -160,9 +160,9 @@ static void Jacobi_Iter( const sparse_matrix * const G, const TRIANGULARITY tri,
unsigned int i, iter = 0;
real *Dinv_b, *rp, *rp2, *rp3;
- if ( (Dinv_b = (real*) malloc(sizeof(real) * n)) == NULL
- || (rp = (real*) malloc(sizeof(real) * n)) == NULL
- || (rp2 = (real*) malloc(sizeof(real) * n)) == NULL )
+ if ( (Dinv_b = (real*) malloc(sizeof(real) * n)) == NULL
+ || (rp = (real*) malloc(sizeof(real) * n)) == NULL
+ || (rp2 = (real*) malloc(sizeof(real) * n)) == NULL )
{
fprintf( stderr, "not enough memory for Jacobi iteration matrices. terminating.\n" );
exit(INSUFFICIENT_SPACE);
@@ -171,7 +171,7 @@ static void Jacobi_Iter( const sparse_matrix * const G, const TRIANGULARITY tri,
Vector_MakeZero( rp, n );
/* precompute and cache, as invariant in loop below */
- for( i = 0; i < n; ++i )
+ for ( i = 0; i < n; ++i )
{
Dinv_b[i] = Dinv[i] * b[i];
}
@@ -198,18 +198,23 @@ static void Jacobi_Iter( const sparse_matrix * const G, const TRIANGULARITY tri,
/* generalized minimual residual iterative solver for sparse linear systems,
- * no preconditioner */
+ * diagonal preconditioner */
int GMRES( static_storage *workspace, sparse_matrix *H,
- real *b, real tol, real *x, FILE *fout )
+ real *b, real tol, real *x, FILE *fout, real *time )
{
int i, j, k, itr, N;
real cc, tmp1, tmp2, temp, bnorm;
+ struct timeval start, stop;
N = H->n;
bnorm = Norm( b, N );
/* apply the diagonal pre-conditioner to rhs */
+ gettimeofday( &start, NULL );
for ( i = 0; i < N; ++i )
workspace->b_prc[i] = b[i] * workspace->Hdia_inv[i];
+ gettimeofday( &stop, NULL );
+ *time += (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
/* GMRES outer-loop */
for ( itr = 0; itr < MAX_ITR; ++itr )
@@ -229,8 +234,13 @@ int GMRES( static_storage *workspace, sparse_matrix *H,
{
/* matvec */
Sparse_MatVec( H, workspace->v[j], workspace->v[j + 1] );
+ /*pre-conditioner*/
+ gettimeofday( &start, NULL );
for ( k = 0; k < N; ++k )
- workspace->v[j + 1][k] *= workspace->Hdia_inv[k]; /*pre-conditioner*/
+ workspace->v[j + 1][k] *= workspace->Hdia_inv[k];
+ gettimeofday( &stop, NULL );
+ *time += (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
//fprintf( stderr, "%d-%d: matvec done.\n", itr, j );
/* apply modified Gram-Schmidt to orthogonalize the new residual */
@@ -517,10 +527,11 @@ int GMRES_HouseHolder( static_storage *workspace, sparse_matrix *H,
* with preconditioner using factors LU \approx H
* and forward / backward substitution */
int PGMRES( static_storage *workspace, sparse_matrix *H, real *b, real tol,
- sparse_matrix *L, sparse_matrix *U, real *x, FILE *fout )
+ sparse_matrix *L, sparse_matrix *U, real *x, FILE *fout, real *time )
{
int i, j, k, itr, N;
real cc, tmp1, tmp2, temp, bnorm;
+ struct timeval start, stop;
N = H->n;
bnorm = Norm( b, N );
@@ -531,8 +542,12 @@ int PGMRES( static_storage *workspace, sparse_matrix *H, real *b, real tol,
/* calculate r0 */
Sparse_MatVec( H, x, workspace->b_prm );
Vector_Sum( workspace->v[0], 1., b, -1., workspace->b_prm, N );
+ gettimeofday( &start, NULL );
Forward_Subs( L, workspace->v[0], workspace->v[0] );
Backward_Subs( U, workspace->v[0], workspace->v[0] );
+ gettimeofday( &stop, NULL );
+ *time += (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
workspace->g[0] = Norm( workspace->v[0], N );
Vector_Scale( workspace->v[0], 1. / workspace->g[0], workspace->v[0], N );
//fprintf( stderr, "res: %.15e\n", workspace->g[0] );
@@ -542,8 +557,12 @@ int PGMRES( static_storage *workspace, sparse_matrix *H, real *b, real tol,
{
/* matvec */
Sparse_MatVec( H, workspace->v[j], workspace->v[j + 1] );
+ gettimeofday( &start, NULL );
Forward_Subs( L, workspace->v[j + 1], workspace->v[j + 1] );
Backward_Subs( U, workspace->v[j + 1], workspace->v[j + 1] );
+ gettimeofday( &stop, NULL );
+ *time += (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
/* apply modified Gram-Schmidt to orthogonalize the new residual */
for ( i = 0; i < j - 1; i++ ) workspace->h[i][j] = 0;
@@ -643,11 +662,12 @@ int PGMRES( static_storage *workspace, sparse_matrix *H, real *b, real tol,
* with preconditioner using factors LU \approx H
* and Jacobi iteration for approximate factor application */
int PGMRES_Jacobi( static_storage *workspace, sparse_matrix *H, real *b, real tol,
- sparse_matrix *L, sparse_matrix *U, real *x, FILE *fout )
+ sparse_matrix *L, sparse_matrix *U, real *x, FILE *fout, real *time )
{
int i, j, k, itr, N, si;
real cc, tmp1, tmp2, temp, bnorm;
real *Dinv_L, *Dinv_U;
+ struct timeval start, stop;
N = H->n;
bnorm = Norm( b, N );
@@ -658,8 +678,8 @@ int PGMRES_Jacobi( static_storage *workspace, sparse_matrix *H, real *b, real to
* G = I - D^{-1}R
* R = triangular matrix
* D = diagonal matrix, diagonals from R */
- if ( (Dinv_L = (real*) malloc(sizeof(real) * N)) == NULL
- || (Dinv_U = (real*) malloc(sizeof(real) * N)) == NULL )
+ if ( (Dinv_L = (real*) malloc(sizeof(real) * N)) == NULL
+ || (Dinv_U = (real*) malloc(sizeof(real) * N)) == NULL )
{
fprintf( stderr, "not enough memory for Jacobi iteration matrices. terminating.\n" );
exit(INSUFFICIENT_SPACE);
@@ -682,8 +702,12 @@ int PGMRES_Jacobi( static_storage *workspace, sparse_matrix *H, real *b, real to
Sparse_MatVec( H, x, workspace->b_prm );
Vector_Sum( workspace->v[0], 1., b, -1., workspace->b_prm, N );
// TODO: add parameters to config file
- Jacobi_Iter( L, LOWER, Dinv_L, N, workspace->v[0], workspace->v[0], 30 );
- Jacobi_Iter( U, UPPER, Dinv_U, N, workspace->v[0], workspace->v[0], 30 );
+ gettimeofday( &start, NULL );
+ Jacobi_Iter( L, LOWER, Dinv_L, N, workspace->v[0], workspace->v[0], 50 );
+ Jacobi_Iter( U, UPPER, Dinv_U, N, workspace->v[0], workspace->v[0], 50 );
+ gettimeofday( &stop, NULL );
+ *time += (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
workspace->g[0] = Norm( workspace->v[0], N );
Vector_Scale( workspace->v[0], 1. / workspace->g[0], workspace->v[0], N );
//fprintf( stderr, "res: %.15e\n", workspace->g[0] );
@@ -694,8 +718,12 @@ int PGMRES_Jacobi( static_storage *workspace, sparse_matrix *H, real *b, real to
/* matvec */
Sparse_MatVec( H, workspace->v[j], workspace->v[j + 1] );
// TODO: add parameters to config file
- Jacobi_Iter( L, LOWER, Dinv_L, N, workspace->v[j + 1], workspace->v[j + 1], 30 );
- Jacobi_Iter( U, UPPER, Dinv_U, N, workspace->v[j + 1], workspace->v[j + 1], 30 );
+ gettimeofday( &start, NULL );
+ Jacobi_Iter( L, LOWER, Dinv_L, N, workspace->v[j + 1], workspace->v[j + 1], 50 );
+ Jacobi_Iter( U, UPPER, Dinv_U, N, workspace->v[j + 1], workspace->v[j + 1], 50 );
+ gettimeofday( &stop, NULL );
+ *time += (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
/* apply modified Gram-Schmidt to orthogonalize the new residual */
for ( i = 0; i < j - 1; i++ )
@@ -964,3 +992,40 @@ int SDM( static_storage *workspace, sparse_matrix *H,
return i;
}
+
+
+real condest( sparse_matrix *L, sparse_matrix *U )
+{
+ unsigned int i, N;
+ real *e, c;
+
+ N = L->n;
+
+ if ( (e = (real*) malloc(sizeof(real) * N)) == NULL )
+ {
+ fprintf( stderr, "Not enough memory for condest. Terminating.\n" );
+ exit(INSUFFICIENT_SPACE);
+ }
+
+ for ( i = 0; i < N; ++i )
+ {
+ e[i] = 1.;
+ }
+
+ Forward_Subs( L, e, e );
+ Backward_Subs( U, e, e );
+
+ c = fabs(e[0]);
+ for ( i = 1; i < N; ++i)
+ {
+ if ( fabs(e[i]) > c )
+ {
+ c = fabs(e[i]);
+ }
+
+ }
+
+ free( e );
+
+ return c;
+}
diff --git a/puremd_rc_1003/sPuReMD/GMRES.h b/puremd_rc_1003/sPuReMD/GMRES.h
index 37aa994baa2a8cda08b9b37960f24b643cecca50..2a48525b2866c3d8755327160c625879e84dd572 100644
--- a/puremd_rc_1003/sPuReMD/GMRES.h
+++ b/puremd_rc_1003/sPuReMD/GMRES.h
@@ -33,16 +33,16 @@ typedef enum
} TRIANGULARITY;
int GMRES( static_storage*, sparse_matrix*,
- real*, real, real*, FILE* );
+ real*, real, real*, FILE*, real* );
int GMRES_HouseHolder( static_storage*, sparse_matrix*,
real*, real, real*, FILE* );
int PGMRES( static_storage*, sparse_matrix*, real*, real,
- sparse_matrix*, sparse_matrix*, real*, FILE* );
+ sparse_matrix*, sparse_matrix*, real*, FILE*, real* );
int PGMRES_Jacobi( static_storage*, sparse_matrix*, real*, real,
- sparse_matrix*, sparse_matrix*, real*, FILE* );
+ sparse_matrix*, sparse_matrix*, real*, FILE*, real* );
int PCG( static_storage*, sparse_matrix*, real*, real,
sparse_matrix*, sparse_matrix*, real*, FILE* );
@@ -53,4 +53,6 @@ int CG( static_storage*, sparse_matrix*,
int uyduruk_GMRES( static_storage*, sparse_matrix*,
real*, real, real*, int, FILE* );
+real condest( sparse_matrix*, sparse_matrix* );
+
#endif
diff --git a/puremd_rc_1003/sPuReMD/QEq.c b/puremd_rc_1003/sPuReMD/QEq.c
index 6c268de26fbda66e05c670331c89756a3338f4e9..762281b7c8002d24d14771ed3a255d8ed794b406 100644
--- a/puremd_rc_1003/sPuReMD/QEq.c
+++ b/puremd_rc_1003/sPuReMD/QEq.c
@@ -110,13 +110,16 @@ int Estimate_LU_Fill( sparse_matrix *A, real *droptol )
/* Incomplete Cholesky factorization with thresholding */
-void ICHOLT( sparse_matrix *A, real *droptol,
- sparse_matrix *L, sparse_matrix *U )
+real ICHOLT( sparse_matrix *A, real *droptol,
+ sparse_matrix *L, sparse_matrix *U )
{
sparse_matrix_entry tmp[1000];
int i, j, pj, k1, k2, tmptop, Ltop;
real val;
int *Utop;
+ struct timeval start, stop;
+
+ gettimeofday( &start, NULL );
Utop = (int*) malloc((A->n + 1) * sizeof(int));
@@ -204,7 +207,7 @@ void ICHOLT( sparse_matrix *A, real *droptol,
}
L->start[i] = Ltop;
- //fprintf( stderr, "nnz(L): %d, max: %d\n", Ltop, L->n * 50 );
+// fprintf( stderr, "nnz(L): %d, max: %d\n", Ltop, L->n * 50 );
/* U = L^T (Cholesky factorization) */
for ( i = 1; i <= U->n; ++i )
@@ -222,20 +225,24 @@ void ICHOLT( sparse_matrix *A, real *droptol,
}
}
- //fprintf( stderr, "nnz(U): %d, max: %d\n", Utop[U->n], U->n * 50 );
+// fprintf( stderr, "nnz(U): %d, max: %d\n", Utop[U->n], U->n * 50 );
free(Utop);
+
+ gettimeofday( &stop, NULL );
+ return (stop.tv_sec + stop.tv_usec / 1000000.0)
+ - (start.tv_sec + start.tv_usec / 1000000.0);
}
/* Fine-grained (parallel) incomplete Cholesky factorization
- *
+ *
* Reference:
* Edmond Chow and Aftab Patel
* Fine-Grained Parallel Incomplete LU Factorization
* SIAM J. Sci. Comp. */
static void 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;
@@ -265,16 +272,16 @@ static void ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
}
/* to get convergence, A must have unit diagonal, so apply
- * transformation DAD, where D = D(1./sqrt(D(A))) */
- memcpy( DAD->start, A->start, sizeof(int) * (A->n+1) );
+ * transformation DAD, where D = D(1./sqrt(D(A))) */
+ memcpy( DAD->start, A->start, sizeof(int) * (A->n + 1) );
for ( i = 0; i < A->n; ++i )
{
/* non-diagonals */
for ( pj = A->start[i]; pj < A->start[i + 1] - 1; ++pj )
{
- DAD->entries[pj].j = A->entries[pj].j;
- DAD->entries[pj].val =
- A->entries[pj].val * D[i] * D[A->entries[pj].j];
+ DAD->entries[pj].j = A->entries[pj].j;
+ DAD->entries[pj].val =
+ A->entries[pj].val * D[i] * D[A->entries[pj].j];
}
/* diagonal */
DAD->entries[pj].j = A->entries[pj].j;
@@ -283,7 +290,7 @@ static void ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
/* initial guesses for U^T,
* assume: A and DAD symmetric and stored lower triangular */
- memcpy( U_t->start, DAD->start, sizeof(int) * (DAD->n+1) );
+ memcpy( U_t->start, DAD->start, sizeof(int) * (DAD->n + 1) );
memcpy( U_t->entries, DAD->entries, sizeof(sparse_matrix_entry) * (DAD->m) );
for ( i = 0; i < sweeps; ++i )
@@ -298,7 +305,7 @@ static void ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
ei_x = 0;
for ( k = 0; k <= A->n; ++k )
{
- if( U_t->start[k] > j )
+ if ( U_t->start[k] > j )
{
x = U_t->start[k - 1];
ei_x = U_t->start[k];
@@ -310,17 +317,17 @@ static void ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
ei_y = U_t->start[U_t->entries[j].j + 1];
/* sparse dot product: dot( U^T(i,1:j-1), U^T(j,1:j-1) ) */
- while( U_t->entries[x].j < U_t->entries[j].j &&
- U_t->entries[y].j < U_t->entries[j].j &&
+ while ( U_t->entries[x].j < U_t->entries[j].j &&
+ U_t->entries[y].j < U_t->entries[j].j &&
x < ei_x && y < ei_y )
{
- if( U_t->entries[x].j == U_t->entries[y].j )
+ if ( U_t->entries[x].j == U_t->entries[y].j )
{
sum += (U_t->entries[x].val * U_t->entries[y].val);
++x;
++y;
}
- else if( U_t->entries[x].j < U_t->entries[y].j )
+ else if ( U_t->entries[x].j < U_t->entries[y].j )
{
++x;
}
@@ -333,10 +340,10 @@ static void ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
sum = DAD->entries[j].val - sum;
/* diagonal entries */
- if( (k - 1) == U_t->entries[j].j )
+ if ( (k - 1) == U_t->entries[j].j )
{
/* sanity check */
- if( sum < ZERO )
+ if ( sum < ZERO )
{
fprintf( stderr, "Numeric breakdown in ICHOL. Terminating.\n" );
exit(NUMERIC_BREAKDOWN);
@@ -359,7 +366,7 @@ static void ICHOL_PAR( const sparse_matrix * const A, const unsigned int sweeps,
{
for ( pj = A->start[i]; pj < A->start[i + 1]; ++pj )
{
- U_t->entries[pj].val *= D_inv[i];
+ U_t->entries[pj].val *= D_inv[i];
}
}
@@ -406,7 +413,7 @@ void Init_MatVec( reax_system *system, control_params *control,
{
int i, fillin;
real s_tmp, t_tmp;
- char fname[100];
+// char fname[100];
if (control->refactor > 0 &&
((data->step - data->prev_steps) % control->refactor == 0 || workspace->L == NULL))
@@ -414,24 +421,24 @@ void Init_MatVec( reax_system *system, control_params *control,
//Print_Linear_System( system, control, workspace, data->step );
Sort_Matrix_Rows( workspace->H );
//fprintf( stderr, "H matrix sorted\n" );
-// Calculate_Droptol( workspace->H, workspace->droptol, control->droptol );
+ Calculate_Droptol( workspace->H, workspace->droptol, control->droptol );
//fprintf( stderr, "drop tolerances calculated\n" );
if ( workspace->L == NULL )
{
-// fillin = Estimate_LU_Fill( workspace->H, workspace->droptol );
-// if ( Allocate_Matrix( &(workspace->L), far_nbrs->n, fillin ) == 0 ||
-// Allocate_Matrix( &(workspace->U), far_nbrs->n, fillin ) == 0 )
+ fillin = Estimate_LU_Fill( workspace->H, workspace->droptol );
+ if ( Allocate_Matrix( &(workspace->L), far_nbrs->n, fillin ) == 0 ||
+ Allocate_Matrix( &(workspace->U), far_nbrs->n, fillin ) == 0 )
+ {
+ fprintf( stderr, "not enough memory for LU matrices. terminating.\n" );
+ exit(INSUFFICIENT_SPACE);
+ }
+ /* factors have sparsity pattern as H */
+// if ( Allocate_Matrix( &(workspace->L), workspace->H->n, workspace->H->m ) == 0 ||
+// Allocate_Matrix( &(workspace->U), workspace->H->n, workspace->H->m ) == 0 )
// {
-// fprintf( stderr, "not enough memory for LU matrices. terminating.\n" );
+// fprintf( stderr, "not enough memory for preconditioning matrices. terminating.\n" );
// exit(INSUFFICIENT_SPACE);
// }
- /* factors have sparsity pattern as H */
- if ( Allocate_Matrix( &(workspace->L), workspace->H->n, workspace->H->m ) == 0 ||
- Allocate_Matrix( &(workspace->U), workspace->H->n, workspace->H->m ) == 0 )
- {
- fprintf( stderr, "not enough memory for preconditioning matrices. terminating.\n" );
- exit(INSUFFICIENT_SPACE);
- }
#if defined(DEBUG_FOCUS)
fprintf( stderr, "fillin = %d\n", fillin );
fprintf( stderr, "allocated memory: L = U = %ldMB\n",
@@ -439,9 +446,11 @@ void Init_MatVec( reax_system *system, control_params *control,
#endif
}
-// ICHOLT( workspace->H, workspace->droptol, workspace->L, workspace->U );
+ data->timing.pre_comp += ICHOLT( workspace->H, workspace->droptol, workspace->L, workspace->U );
// TODO: add parameters for sweeps to control file
- ICHOL_PAR( workspace->H, 1, workspace->L, workspace->U );
+// ICHOL_PAR( workspace->H, 1, workspace->L, workspace->U );
+
+ fprintf( stderr, "condest = %f\n", condest(workspace->L, workspace->U) );
#if defined(DEBUG_FOCUS)
sprintf( fname, "%s.L%d.out", control->sim_name, data->step );
@@ -525,29 +534,29 @@ void QEq( reax_system *system, control_params *control, simulation_data *data,
Init_MatVec( system, control, data, workspace, far_nbrs );
-// if( data->step % 10 == 0 )
-// Print_Linear_System( system, control, workspace, data->step );
+ if( data->step == 0 || data->step == 100 )
+ Print_Linear_System( system, control, workspace, data->step );
//TODO: add parameters in control file for solver choice and options
-// matvecs = GMRES( workspace, workspace->H,
-// workspace->b_s, control->q_err, workspace->s[0], out_control->log );
-// matvecs += GMRES( workspace, workspace->H,
-// workspace->b_t, control->q_err, workspace->t[0], out_control->log );
-
- //matvecs = GMRES_HouseHolder( workspace, workspace->H,
- // workspace->b_s, control->q_err, workspace->s[0], out_control->log );
- //matvecs += GMRES_HouseHolder( workspace, workspace->H,
- // workspace->b_t, control->q_err, workspace->t[0], out_control->log );
-
-// matvecs = PGMRES( workspace, workspace->H, workspace->b_s, control->q_err,
-// workspace->L, workspace->U, workspace->s[0], out_control->log );
-// matvecs += PGMRES( workspace, workspace->H, workspace->b_t, control->q_err,
-// workspace->L, workspace->U, workspace->t[0], out_control->log );
-
- matvecs = PGMRES_Jacobi( workspace, workspace->H, workspace->b_s, control->q_err,
- workspace->L, workspace->U, workspace->s[0], out_control->log );
- matvecs += PGMRES_Jacobi( workspace, workspace->H, workspace->b_t, control->q_err,
- workspace->L, workspace->U, workspace->t[0], out_control->log );
+// matvecs = GMRES( workspace, workspace->H,
+// workspace->b_s, control->q_err, workspace->s[0], out_control->log, &(data->timing.pre_app) );
+// matvecs += GMRES( workspace, workspace->H,
+// workspace->b_t, control->q_err, workspace->t[0], out_control->log, &(data->timing.pre_app) );
+
+// matvecs = GMRES_HouseHolder( workspace, workspace->H,
+// workspace->b_s, control->q_err, workspace->s[0], out_control->log );
+// matvecs += GMRES_HouseHolder( workspace, workspace->H,
+// workspace->b_t, control->q_err, workspace->t[0], out_control->log );
+
+ matvecs = PGMRES( workspace, workspace->H, workspace->b_s, control->q_err,
+ workspace->L, workspace->U, workspace->s[0], out_control->log, &(data->timing.pre_app) );
+ matvecs += PGMRES( workspace, workspace->H, workspace->b_t, control->q_err,
+ workspace->L, workspace->U, workspace->t[0], out_control->log, &(data->timing.pre_app) );
+
+// matvecs = PGMRES_Jacobi( workspace, workspace->H, workspace->b_s, control->q_err,
+// workspace->L, workspace->U, workspace->s[0], out_control->log, &(data->timing.pre_app) );
+// matvecs += PGMRES_Jacobi( workspace, workspace->H, workspace->b_t, control->q_err,
+// workspace->L, workspace->U, workspace->t[0], out_control->log, &(data->timing.pre_app) );
//matvecs=PCG( workspace, workspace->H, workspace->b_s, control->q_err,
// workspace->L, workspace->U, workspace->s[0], out_control->log ) + 1;
diff --git a/puremd_rc_1003/sPuReMD/init_md.c b/puremd_rc_1003/sPuReMD/init_md.c
index d6f15a1e167b7907b903d0ff1bb5f9a916ee679a..f56b886a73452a5be4d99c8c6c6abacf64134199 100644
--- a/puremd_rc_1003/sPuReMD/init_md.c
+++ b/puremd_rc_1003/sPuReMD/init_md.c
@@ -211,6 +211,8 @@ void Init_Simulation_Data( reax_system *system, control_params *control,
data->timing.nonb = 0;
data->timing.QEq = 0;
data->timing.matvecs = 0;
+ data->timing.pre_comp = ZERO;
+ data->timing.pre_app = ZERO;
}
@@ -482,9 +484,9 @@ void Init_Out_Controls(reax_system *system, control_params *control,
strcpy( temp, control->sim_name );
strcat( temp, ".log" );
out_control->log = fopen( temp, "w" );
- fprintf( out_control->log, "%-6s%10s%10s%10s%10s%10s%10s%10s\n",
+ fprintf( out_control->log, "%-6s%10s%10s%10s%10s%10s%10s%10s%10s%10s\n",
"step", "total", "neighbors", "init", "bonded",
- "nonbonded", "QEq", "matvec" );
+ "nonbonded", "QEq", "matvec", "pre comp", "pre app" );
}
/* Init pressure file */
diff --git a/puremd_rc_1003/sPuReMD/mytypes.h b/puremd_rc_1003/sPuReMD/mytypes.h
index 5618418c937bd99fdbcf528bc7c80c1065fb1bb2..2969a160a47b6f58c9ec9a9136589a7eb749e85b 100644
--- a/puremd_rc_1003/sPuReMD/mytypes.h
+++ b/puremd_rc_1003/sPuReMD/mytypes.h
@@ -502,6 +502,8 @@ typedef struct
real nonb;
real QEq;
int matvecs;
+ real pre_comp;
+ real pre_app;
} reax_timing;
diff --git a/puremd_rc_1003/sPuReMD/print_utils.c b/puremd_rc_1003/sPuReMD/print_utils.c
index 20d58e7576b185ca65c84f78ac3548ce7621b57d..b7c4f06d4cf09563f0d9a00ffae1ab80a5e2214e 100644
--- a/puremd_rc_1003/sPuReMD/print_utils.c
+++ b/puremd_rc_1003/sPuReMD/print_utils.c
@@ -631,14 +631,16 @@ void Output_Results( reax_system *system, control_params *control,
f_update = 1;
else f_update = out_control->energy_update_freq;
- fprintf( out_control->log, "%6d%10.2f%10.2f%10.2f%10.2f%10.2f%10.2f%10.2f\n",
+ fprintf( out_control->log, "%6d%10.2f%10.2f%10.2f%10.2f%10.2f%10.2f%10.2f%10.6f%10.6f\n",
data->step, t_elapsed / f_update,
data->timing.nbrs / f_update,
data->timing.init_forces / f_update,
data->timing.bonded / f_update,
data->timing.nonb / f_update,
data->timing.QEq / f_update,
- (double)data->timing.matvecs / f_update );
+ (double)data->timing.matvecs / f_update,
+ data->timing.pre_comp / f_update,
+ data->timing.pre_app / f_update );
data->timing.total = Get_Time( );
data->timing.nbrs = 0;
@@ -647,6 +649,8 @@ void Output_Results( reax_system *system, control_params *control,
data->timing.nonb = 0;
data->timing.QEq = 0;
data->timing.matvecs = 0;
+ data->timing.pre_comp = ZERO;
+ data->timing.pre_app = ZERO;
fflush( out_control->out );
fflush( out_control->pot );