diff --git a/PG-PuReMD/src/cuda/cuda_bond_orders.cu b/PG-PuReMD/src/cuda/cuda_bond_orders.cu
index 64c944172372c4074c2928e8fc9973ae9b94d5ca..0c11e58fbaf40d8237c16e28d5aea1b966a14919 100644
--- a/PG-PuReMD/src/cuda/cuda_bond_orders.cu
+++ b/PG-PuReMD/src/cuda/cuda_bond_orders.cu
@@ -773,12 +773,12 @@ void Cuda_Total_Forces( reax_system *system, control_params *control,
if ( control->virial != 0 )
{
/* reduction for ext_press */
- k_reduction_rvec <<< blocks, DEF_BLOCK_SIZE, sizeof(rvec) * DEF_BLOCK_SIZE >>>
+ k_reduction_rvec <<< blocks, DEF_BLOCK_SIZE, sizeof(rvec) * (DEF_BLOCK_SIZE / 32) >>>
( spad_rvec, &spad_rvec[system->N], system->N );
cudaDeviceSynchronize( );
cudaCheckError( );
- k_reduction_rvec <<< 1, control->blocks_pow_2_n, sizeof(rvec) * control->blocks_pow_2_n>>>
+ k_reduction_rvec <<< 1, ((blocks + 31) / 32) * 32, sizeof(rvec) * ((blocks + 31) / 32) >>>
( &spad_rvec[system->N], &((simulation_data *)data->d_simulation_data)->my_ext_press, blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
diff --git a/PG-PuReMD/src/cuda/cuda_bonds.cu b/PG-PuReMD/src/cuda/cuda_bonds.cu
index bae45dbc54388452697d0be0bd45a793e3297e1f..9cd4e0a43321a8c393e4d9f6b447d2fa5bc32c3f 100644
--- a/PG-PuReMD/src/cuda/cuda_bonds.cu
+++ b/PG-PuReMD/src/cuda/cuda_bonds.cu
@@ -85,7 +85,7 @@ CUDA_GLOBAL void Cuda_Bonds( reax_atom *my_atoms, global_parameters gp,
ebond = -twbp->De_s * bo_ij->BO_s * exp_be12
- twbp->De_p * bo_ij->BO_pi
- twbp->De_pp * bo_ij->BO_pi2;
- e_bond[ i ] += ebond;
+ e_bond[i] += ebond;
/* calculate derivatives of bond orders */
bo_ij->Cdbo += CEbo;
@@ -111,8 +111,8 @@ CUDA_GLOBAL void Cuda_Bonds( reax_atom *my_atoms, global_parameters gp,
/* Stabilisation terminal triple bond */
if ( bo_ij->BO >= 1.00 )
{
- if ( gp37 == 2 ||
- ( (Cuda_strncmp( sbp_i->name, "C", sizeof(sbp_i->name) ) == 0
+ if ( gp37 == 2
+ || ( (Cuda_strncmp( sbp_i->name, "C", sizeof(sbp_i->name) ) == 0
&& Cuda_strncmp( sbp_j->name, "O", sizeof(sbp_j->name) ) == 0)
|| (Cuda_strncmp( sbp_i->name, "O", sizeof(sbp_i->name) ) == 0
&& Cuda_strncmp( sbp_j->name, "C", sizeof(sbp_j->name) ) == 0) ) )
diff --git a/PG-PuReMD/src/cuda/cuda_charges.cu b/PG-PuReMD/src/cuda/cuda_charges.cu
index e063ed9ad2ec8715e0f294e831b66d584ec3a894..ce45043e501c7ce958eb18d1b67ca5f82f2a385f 100644
--- a/PG-PuReMD/src/cuda/cuda_charges.cu
+++ b/PG-PuReMD/src/cuda/cuda_charges.cu
@@ -492,24 +492,26 @@ static void Calculate_Charges_QEq( reax_system const * const system,
+ ((system->n % DEF_BLOCK_SIZE == 0) ? 0 : 1);
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
- sizeof(rvec2) * 2 * system->n,
+ sizeof(rvec2) * (blocks + 1),
"Calculate_Charges_QEq::workspace->scratch" );
spad_rvec2 = (rvec2 *) workspace->scratch;
- cuda_memset( spad_rvec2, 0, sizeof(rvec2) * 2 * system->n,
- "Calculate_Charges_QEq::spad_rvec2," );
+ cuda_memset( spad_rvec2, 0, sizeof(rvec2) * (blocks + 1),
+ "Calculate_Charges_QEq::spad_rvec2" );
/* compute local sums of pseudo-charges in s and t on device */
- k_reduction_rvec2 <<< blocks, DEF_BLOCK_SIZE, sizeof(rvec2) * DEF_BLOCK_SIZE >>>
+ k_reduction_rvec2 <<< blocks, DEF_BLOCK_SIZE,
+ sizeof(rvec2) * (DEF_BLOCK_SIZE / 32) >>>
( workspace->d_workspace->x, spad_rvec2, system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
- k_reduction_rvec2 <<< 1, control->blocks_pow_2, sizeof(rvec2) * control->blocks_pow_2 >>>
- ( spad_rvec2, &spad_rvec2[system->n], blocks );
+ k_reduction_rvec2 <<< 1, ((blocks + 31) / 32) * 32,
+ sizeof(rvec2) * ((blocks + 31) / 32) >>>
+ ( spad_rvec2, &spad_rvec2[blocks], blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
- copy_host_device( &my_sum, &spad_rvec2[system->n],
+ copy_host_device( &my_sum, &spad_rvec2[blocks],
sizeof(rvec2), cudaMemcpyDeviceToHost, "Calculate_Charges_QEq::my_sum," );
#else
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
diff --git a/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu b/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
index a957f939ef518ff663bd7105e262fc9dbb809820..7a0354c868ccc7db0a57caeec47d43948257818e 100644
--- a/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
+++ b/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
@@ -69,7 +69,7 @@ CUDA_GLOBAL void k_vector_copy_from_rvec2( real * const dst, rvec2 const * const
CUDA_GLOBAL void k_vector_copy_to_rvec2( rvec2 * const dst, real const * const src,
- int index, int n)
+ int index, int n )
{
int i;
@@ -631,17 +631,19 @@ void Dot_local_rvec2( control_params const * const control,
sizeof(rvec2) * (k + blocks + 1), "Dot_local_rvec2::workspace->scratch" );
spad = (rvec2 *) workspace->scratch;
- Vector_Mult_rvec2( &spad[0], v1, v2, k );
+ Vector_Mult_rvec2( spad, v1, v2, k );
/* local reduction (sum) on device */
-// Cuda_Reduction_Sum( &spad[0], &spad[k], k );
+// Cuda_Reduction_Sum( spad, &spad[k], k );
- k_reduction_rvec2 <<< blocks, DEF_BLOCK_SIZE, sizeof(rvec2) * DEF_BLOCK_SIZE >>>
- ( &spad[0], &spad[k], k );
+ k_reduction_rvec2 <<< blocks, DEF_BLOCK_SIZE,
+ sizeof(rvec2) * DEF_BLOCK_SIZE >>>
+ ( spad, &spad[k], k );
cudaDeviceSynchronize( );
cudaCheckError( );
- k_reduction_rvec2 <<< 1, control->blocks_pow_2, sizeof(rvec2) * control->blocks_pow_2 >>>
+ k_reduction_rvec2 <<< 1, ((blocks + 31) / 32) * 32,
+ sizeof(rvec2) * ((blocks + 31) / 32) >>>
( &spad[k], &spad[k + blocks], blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
diff --git a/PG-PuReMD/src/cuda/cuda_environment.cu b/PG-PuReMD/src/cuda/cuda_environment.cu
index 98da574e41fea06abfc1bd4381888d377f1bae4f..e2045a0e941aaf446887167fcbff324966e04481 100644
--- a/PG-PuReMD/src/cuda/cuda_environment.cu
+++ b/PG-PuReMD/src/cuda/cuda_environment.cu
@@ -3,16 +3,16 @@
#include "cuda_utils.h"
-static void compute_blocks( int *blocks, int *block_size, int count )
+static void compute_blocks( int *blocks, int *block_size, int threads )
{
*block_size = DEF_BLOCK_SIZE; // threads per block
- *blocks = (int) CEIL( (double) count / DEF_BLOCK_SIZE ); // blocks per grid
+ *blocks = (threads + (DEF_BLOCK_SIZE - 1)) / DEF_BLOCK_SIZE; // blocks per grid
}
-static void compute_nearest_pow_2( int blocks, int *result )
+static void compute_nearest_multiple_32( int blocks, int *result )
{
- *result = (int) EXP2( CEIL( LOG2((double) blocks) ) );
+ *result = ((blocks + 31) / 32) * 32;
}
@@ -50,10 +50,10 @@ extern "C" void Cuda_Init_Block_Sizes( reax_system *system,
control_params *control )
{
compute_blocks( &control->blocks, &control->block_size, system->n );
- compute_nearest_pow_2( control->blocks, &control->blocks_pow_2 );
+ compute_nearest_multiple_32( control->blocks, &control->blocks_pow_2 );
compute_blocks( &control->blocks_n, &control->block_size_n, system->N );
- compute_nearest_pow_2( control->blocks_n, &control->blocks_pow_2_n );
+ compute_nearest_multiple_32( control->blocks_n, &control->blocks_pow_2_n );
}
diff --git a/PG-PuReMD/src/cuda/cuda_forces.cu b/PG-PuReMD/src/cuda/cuda_forces.cu
index aba8c39f498f662768c88313779556eb0b6f527a..bba38c8b3a42b3d1d03618c98767549899bc1b6b 100644
--- a/PG-PuReMD/src/cuda/cuda_forces.cu
+++ b/PG-PuReMD/src/cuda/cuda_forces.cu
@@ -264,7 +264,7 @@ CUDA_GLOBAL void k_init_distance( reax_atom *my_atoms, reax_list far_nbr_list, i
* the full shell communication method */
CUDA_GLOBAL void k_init_cm_full_fs( reax_atom *my_atoms, single_body_parameters *sbp,
two_body_parameters *tbp, storage workspace, control_params *control,
- reax_list far_nbr_list, LR_lookup_table *t_LR, int num_atom_types,
+ reax_list far_nbr_list, int num_atom_types,
int *max_cm_entries, int *realloc_cm_entries )
{
int i, j, pj;
@@ -288,14 +288,14 @@ CUDA_GLOBAL void k_init_cm_full_fs( reax_atom *my_atoms, single_body_parameters
H = &workspace.H;
cm_top = H->start[i];
- atom_i = &my_atoms[i];
- type_i = atom_i->type;
- start_i = Start_Index( i, &far_nbr_list );
- end_i = End_Index( i, &far_nbr_list );
- sbp_i = &sbp[type_i];
-
if ( i < H->n )
{
+ atom_i = &my_atoms[i];
+ type_i = atom_i->type;
+ start_i = Start_Index( i, &far_nbr_list );
+ end_i = End_Index( i, &far_nbr_list );
+ sbp_i = &sbp[type_i];
+
/* diagonal entry in the matrix */
H->j[cm_top] = i;
H->val[cm_top] = Init_Charge_Matrix_Entry( sbp_i, workspace.Tap, control,
@@ -316,21 +316,90 @@ CUDA_GLOBAL void k_init_cm_full_fs( reax_atom *my_atoms, single_body_parameters
r_ij = far_nbr_list.far_nbr_list.d[pj];
H->j[cm_top] = j;
+ H->val[cm_top] = Init_Charge_Matrix_Entry( sbp_i, workspace.Tap,
+ control, i, H->j[cm_top], r_ij, twbp->gamma, OFF_DIAGONAL );
+ ++cm_top;
+ }
+ }
+ }
- if ( control->tabulate == 0 )
- {
- H->val[cm_top] = Init_Charge_Matrix_Entry( sbp_i, workspace.Tap,
- control, i, H->j[cm_top], r_ij, twbp->gamma, OFF_DIAGONAL );
- }
- else
- {
- H->val[cm_top] = Init_Charge_Matrix_Entry_Tab( t_LR, r_ij, type_i, type_j,num_atom_types );
- }
+ __syncthreads( );
+
+ H->end[i] = cm_top;
+ num_cm_entries = cm_top - H->start[i];
+
+ /* reallocation checks */
+ if ( num_cm_entries > max_cm_entries[i] )
+ {
+ *realloc_cm_entries = TRUE;
+ }
+}
+
+
+/* Compute the tabulated charge matrix entries and store the matrix in full format
+ * using the far neighbors list (stored in full format) and according to
+ * the full shell communication method */
+CUDA_GLOBAL void k_init_cm_full_fs_tab( reax_atom *my_atoms, single_body_parameters *sbp,
+ two_body_parameters *tbp, storage workspace, control_params *control,
+ reax_list far_nbr_list, LR_lookup_table *t_LR, int num_atom_types,
+ int *max_cm_entries, int *realloc_cm_entries )
+{
+ int i, j, pj;
+ int start_i, end_i;
+ int type_i, type_j;
+ int cm_top;
+ int num_cm_entries;
+ real r_ij;
+ single_body_parameters *sbp_i;
+ reax_atom *atom_i, *atom_j;
+ sparse_matrix *H;
+
+ i = blockIdx.x * blockDim.x + threadIdx.x;
+
+ if ( i >= workspace.H.n_max )
+ {
+ return;
+ }
+
+ H = &workspace.H;
+ cm_top = H->start[i];
+
+ if ( i < H->n )
+ {
+ atom_i = &my_atoms[i];
+ type_i = atom_i->type;
+ start_i = Start_Index( i, &far_nbr_list );
+ end_i = End_Index( i, &far_nbr_list );
+ sbp_i = &sbp[type_i];
+
+ /* diagonal entry in the matrix */
+ H->j[cm_top] = i;
+ H->val[cm_top] = Init_Charge_Matrix_Entry( sbp_i, workspace.Tap, control,
+ i, i, 0.0, 0.0, DIAGONAL );
+ ++cm_top;
+
+ /* update i-j distance - check if j is within cutoff */
+ for ( pj = start_i; pj < end_i; ++pj )
+ {
+ j = far_nbr_list.far_nbr_list.nbr[pj];
+
+ if ( far_nbr_list.far_nbr_list.d[pj] <= control->nonb_cut )
+ {
+ atom_j = &my_atoms[j];
+ type_j = atom_j->type;
+
+ r_ij = far_nbr_list.far_nbr_list.d[pj];
+
+ H->j[cm_top] = j;
+ H->val[cm_top] = Init_Charge_Matrix_Entry_Tab( t_LR, r_ij,
+ type_i, type_j, num_atom_types );
++cm_top;
}
}
}
+ __syncthreads( );
+
H->end[i] = cm_top;
num_cm_entries = cm_top - H->start[i];
@@ -539,26 +608,66 @@ CUDA_GLOBAL void k_init_bonds( reax_atom *my_atoms, single_body_parameters *sbp,
}
-CUDA_GLOBAL void k_estimate_storages( reax_atom *my_atoms,
+CUDA_GLOBAL void k_estimate_storages_cm_full( control_params *control,
+ reax_list far_nbr_list, int cm_n, int cm_n_max,
+ int *cm_entries, int *max_cm_entries )
+{
+ int i, pj;
+ int start_i, end_i;
+ int num_cm_entries;
+
+ i = blockIdx.x * blockDim.x + threadIdx.x;
+
+ if ( i >= cm_n_max )
+ {
+ return;
+ }
+
+ num_cm_entries = 0;
+
+ if ( i < cm_n )
+ {
+ start_i = Start_Index( i, &far_nbr_list );
+ end_i = End_Index( i, &far_nbr_list );
+
+ /* diagonal entry */
+ ++num_cm_entries;
+
+ for ( pj = start_i; pj < end_i; ++pj )
+ {
+ if ( far_nbr_list.far_nbr_list.d[pj] <= control->nonb_cut )
+ {
+ ++num_cm_entries;
+ }
+ }
+ }
+
+ __syncthreads( );
+
+ cm_entries[i] = num_cm_entries;
+ max_cm_entries[i] = MAX( (int) CEIL(num_cm_entries * SAFE_ZONE), MIN_CM_ENTRIES );
+}
+
+
+CUDA_GLOBAL void k_estimate_storages_bonds( reax_atom *my_atoms,
single_body_parameters *sbp, two_body_parameters *tbp,
control_params *control, reax_list far_nbr_list,
- int num_atom_types, int n, int N, int total_cap, int cm_n_max,
+ int num_atom_types, int n, int N, int total_cap,
int *bonds, int *max_bonds,
- int *hbonds, int *max_hbonds,
- int *cm_entries, int *max_cm_entries )
+ int *hbonds, int *max_hbonds )
{
int i, j, pj;
int start_i, end_i;
int type_i, type_j;
int ihb, jhb;
- int num_bonds, num_hbonds, num_cm_entries;
+ int num_bonds, num_hbonds;
real cutoff;
real r_ij;
real C12, C34, C56;
real BO, BO_s, BO_pi, BO_pi2;
single_body_parameters *sbp_i, *sbp_j;
two_body_parameters *twbp;
- reax_atom *atom_i, *atom_j;
+ reax_atom *atom_i;
i = blockIdx.x * blockDim.x + threadIdx.x;
@@ -569,7 +678,6 @@ CUDA_GLOBAL void k_estimate_storages( reax_atom *my_atoms,
num_bonds = 0;
num_hbonds = 0;
- num_cm_entries = 0;
if ( i < N )
{
@@ -583,8 +691,6 @@ CUDA_GLOBAL void k_estimate_storages( reax_atom *my_atoms,
if ( i < n )
{
cutoff = control->nonb_cut;
- /* diagonal entry */
- ++num_cm_entries;
}
else
{
@@ -594,7 +700,6 @@ CUDA_GLOBAL void k_estimate_storages( reax_atom *my_atoms,
for ( pj = start_i; pj < end_i; ++pj )
{
j = far_nbr_list.far_nbr_list.nbr[pj];
- atom_j = &my_atoms[j];
if ( far_nbr_list.far_nbr_list.d[pj] <= control->nonb_cut )
{
@@ -603,12 +708,6 @@ CUDA_GLOBAL void k_estimate_storages( reax_atom *my_atoms,
ihb = sbp_i->p_hbond;
jhb = sbp_j->p_hbond;
- //TODO: assuming far_nbr_list in FULL_LIST, add conditions for HALF_LIST
- if ( i < n )
- {
- ++num_cm_entries;
- }
-
/* atom i: H bonding, ghost
* atom j: H atom, native */
if ( control->hbond_cut > 0.0 && i >= n && j < n
@@ -705,12 +804,6 @@ CUDA_GLOBAL void k_estimate_storages( reax_atom *my_atoms,
hbonds[i] = num_hbonds;
max_hbonds[i] = MAX( (int) CEIL(num_hbonds * SAFE_ZONE), MIN_HBONDS );
-
- if ( i < cm_n_max )
- {
- cm_entries[i] = num_cm_entries;
- max_cm_entries[i] = MAX( (int) CEIL(num_cm_entries * SAFE_ZONE), MIN_CM_ENTRIES );
- }
}
@@ -1098,20 +1191,51 @@ void Cuda_Estimate_Storages( reax_system *system, control_params *control,
{
int blocks;
- blocks = system->total_cap / DEF_BLOCK_SIZE
- + (system->total_cap % DEF_BLOCK_SIZE == 0 ? 0 : 1);
+ if ( realloc_cm == TRUE )
+ {
+ blocks = workspace->d_workspace->H.n_max / DEF_BLOCK_SIZE
+ + (workspace->d_workspace->H.n_max % DEF_BLOCK_SIZE == 0 ? 0 : 1);
- k_estimate_storages <<< blocks, DEF_BLOCK_SIZE >>>
- ( system->d_my_atoms, system->reax_param.d_sbp, system->reax_param.d_tbp,
- (control_params *) control->d_control_params,
- *(lists[FAR_NBRS]), system->reax_param.num_atom_types,
- system->n, system->N, system->total_cap,
- workspace->d_workspace->H.n_max,
- system->d_bonds, system->d_max_bonds,
- system->d_hbonds, system->d_max_hbonds,
- system->d_cm_entries, system->d_max_cm_entries );
- cudaDeviceSynchronize( );
- cudaCheckError( );
+ if ( workspace->d_workspace->H.format == SYM_HALF_MATRIX )
+ {
+// k_estimate_storages_cm_half <<< blocks, DEF_BLOCK_SIZE >>>
+// ( (control_params *) control->d_control_params,
+// *(lists[FAR_NBRS]), workspace->d_workspace->H.n,
+// workspace->d_workspace->H.n_max,
+// system->d_cm_entries, system->d_max_cm_entries );
+ }
+ else
+ {
+ k_estimate_storages_cm_full <<< blocks, DEF_BLOCK_SIZE >>>
+ ( (control_params *) control->d_control_params,
+ *(lists[FAR_NBRS]), workspace->d_workspace->H.n,
+ workspace->d_workspace->H.n_max,
+ system->d_cm_entries, system->d_max_cm_entries );
+ }
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+
+ Cuda_Reduction_Sum( system->d_max_cm_entries,
+ system->d_total_cm_entries, workspace->d_workspace->H.n_max );
+ copy_host_device( &system->total_cm_entries, system->d_total_cm_entries, sizeof(int),
+ cudaMemcpyDeviceToHost, "Cuda_Estimate_Storages::d_total_cm_entries" );
+ }
+
+ if ( realloc_bonds == TRUE || realloc_hbonds == TRUE )
+ {
+ blocks = system->total_cap / DEF_BLOCK_SIZE
+ + (system->total_cap % DEF_BLOCK_SIZE == 0 ? 0 : 1);
+
+ k_estimate_storages_bonds <<< blocks, DEF_BLOCK_SIZE >>>
+ ( system->d_my_atoms, system->reax_param.d_sbp, system->reax_param.d_tbp,
+ (control_params *) control->d_control_params,
+ *(lists[FAR_NBRS]), system->reax_param.num_atom_types,
+ system->n, system->N, system->total_cap,
+ system->d_bonds, system->d_max_bonds,
+ system->d_hbonds, system->d_max_hbonds );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+ }
if ( realloc_bonds == TRUE )
{
@@ -1143,15 +1267,7 @@ void Cuda_Estimate_Storages( reax_system *system, control_params *control,
#endif
control->hbond_cut = 0.0;
- k_disable_hydrogen_bonding <<< 1, 1 >>> ( (control_params *)control->d_control_params );
- }
-
- if ( realloc_cm == TRUE )
- {
- Cuda_Reduction_Sum( system->d_max_cm_entries,
- system->d_total_cm_entries, workspace->d_workspace->H.n_max );
- copy_host_device( &system->total_cm_entries, system->d_total_cm_entries, sizeof(int),
- cudaMemcpyDeviceToHost, "Cuda_Estimate_Storages::d_total_cm_entries" );
+ k_disable_hydrogen_bonding <<< 1, 1 >>> ( (control_params *) control->d_control_params );
}
}
@@ -1222,11 +1338,22 @@ int Cuda_Init_Forces( reax_system *system, control_params *control,
}
else
{
- k_init_cm_full_fs <<< blocks, DEF_BLOCK_SIZE >>>
- ( system->d_my_atoms, system->reax_param.d_sbp, system->reax_param.d_tbp,
- *(workspace->d_workspace), (control_params *) control->d_control_params,
- *(lists[FAR_NBRS]), workspace->d_LR, system->reax_param.num_atom_types,
- system->d_max_cm_entries, system->d_realloc_cm_entries );
+ if ( control->tabulate <= 0 )
+ {
+ k_init_cm_full_fs <<< blocks, DEF_BLOCK_SIZE >>>
+ ( system->d_my_atoms, system->reax_param.d_sbp, system->reax_param.d_tbp,
+ *(workspace->d_workspace), (control_params *) control->d_control_params,
+ *(lists[FAR_NBRS]), system->reax_param.num_atom_types,
+ system->d_max_cm_entries, system->d_realloc_cm_entries );
+ }
+ else
+ {
+ k_init_cm_full_fs_tab <<< blocks, DEF_BLOCK_SIZE >>>
+ ( system->d_my_atoms, system->reax_param.d_sbp, system->reax_param.d_tbp,
+ *(workspace->d_workspace), (control_params *) control->d_control_params,
+ *(lists[FAR_NBRS]), workspace->d_LR, system->reax_param.num_atom_types,
+ system->d_max_cm_entries, system->d_realloc_cm_entries );
+ }
cudaDeviceSynchronize( );
cudaCheckError( );
}
@@ -1340,11 +1467,11 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
#endif
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
- MAX( sizeof(real) * 2 * system->N,
+ MAX( sizeof(real) * system->n,
MAX( sizeof(real) * 3 * system->n,
- MAX( (sizeof(real) * 6 + sizeof(rvec) * 2) * system->N + sizeof(rvec) * control->blocks_n,
- MAX( (sizeof(real) * 4 + sizeof(rvec) * 2) * system->n + sizeof(rvec) * control->blocks,
- (sizeof(real) + sizeof(rvec)) * 2 * system->n + sizeof(rvec) * control->blocks )))),
+ MAX( (sizeof(real) * 3 + sizeof(rvec)) * system->N + sizeof(rvec) * control->blocks_n,
+ MAX( (sizeof(real) * 2 + sizeof(rvec)) * system->n + sizeof(rvec) * control->blocks,
+ (sizeof(real) + sizeof(rvec)) * system->n + sizeof(rvec) * control->blocks )))),
"Cuda_Compute_Bonded_Forces::workspace->scratch" );
spad = (real *) workspace->scratch;
update_energy = (out_control->energy_update_freq > 0
@@ -1380,7 +1507,7 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
cudaCheckError( );
/* 2. Bond Energy Interactions */
- cuda_memset( spad, 0, sizeof(real) * 2 * system->N,
+ cuda_memset( spad, 0, sizeof(real) * system->n,
"Compute_Bonded_Forces::spad" );
Cuda_Bonds <<< control->blocks, control->block_size, sizeof(real) * control->block_size >>>
@@ -1438,7 +1565,10 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
sizeof(int) * system->total_bonds,
"Cuda_Compute_Bonded_Forces::workspace->scratch" );
+
thbody = (int *) workspace->scratch;
+ spad = (real *) workspace->scratch; /* in case scratch gets reallocated above, changing the pointer */
+
ret = Cuda_Estimate_Storage_Three_Body( system, control, data, workspace,
lists, thbody );
@@ -1446,63 +1576,69 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
{
Cuda_Init_Three_Body_Indices( thbody, system->total_thbodies_indices, lists );
- cuda_memset( spad, 0, (sizeof(real) * 6 + sizeof(rvec) * 2) * system->N,
+ cuda_memset( spad, 0,
+ (sizeof(real) * 3 + sizeof(rvec)) * system->N + sizeof(rvec) * control->blocks_n,
"Cuda_Compute_Bonded_Forces::spad" );
Cuda_Valence_Angles_Part1 <<< control->blocks_n, control->block_size_n >>>
( system->d_my_atoms, system->reax_param.d_gp,
system->reax_param.d_sbp, system->reax_param.d_thbp,
- (control_params *)control->d_control_params,
+ (control_params *) control->d_control_params,
*(workspace->d_workspace), *(lists[BONDS]), *(lists[THREE_BODIES]),
system->n, system->N, system->reax_param.num_atom_types,
- spad, &spad[2 * system->N], &spad[4 * system->N], (rvec *)(&spad[6 * system->N]) );
+ spad, &spad[system->N], &spad[2 * system->N], (rvec *) (&spad[3 * system->N]) );
cudaDeviceSynchronize( );
cudaCheckError( );
- /* reduction for E_Ang */
if ( update_energy == TRUE )
{
- Cuda_Reduction_Sum( spad, &((simulation_data *)data->d_simulation_data)->my_en.e_ang,
+ /* reduction for E_Ang */
+ Cuda_Reduction_Sum( spad,
+ &((simulation_data *)data->d_simulation_data)->my_en.e_ang,
system->N );
- }
- if ( update_energy == TRUE )
- {
/* reduction for E_Pen */
- Cuda_Reduction_Sum( &spad[2 * system->N],
+ Cuda_Reduction_Sum( &spad[system->N],
&((simulation_data *)data->d_simulation_data)->my_en.e_pen,
system->N );
/* reduction for E_Coa */
- Cuda_Reduction_Sum( &spad[4 * system->N],
+ Cuda_Reduction_Sum( &spad[2 * system->N],
&((simulation_data *)data->d_simulation_data)->my_en.e_coa,
system->N );
}
- /* reduction for ext_pres */
- rvec_spad = (rvec *) (&spad[6 * system->N]);
- k_reduction_rvec <<< control->blocks_n, control->block_size_n,
- sizeof(rvec) * control->block_size_n >>>
- ( rvec_spad, &rvec_spad[system->N], system->N );
- cudaDeviceSynchronize( );
- cudaCheckError( );
+ if ( control->virial == 1 )
+ {
+ rvec_spad = (rvec *) (&spad[3 * system->N]);
- k_reduction_rvec <<< 1, control->blocks_pow_2_n, sizeof(rvec) * control->blocks_pow_2_n >>>
- ( &rvec_spad[system->N], &((simulation_data *)data->d_simulation_data)->my_ext_press, control->blocks_n );
- cudaDeviceSynchronize ();
- cudaCheckError( );
-// Cuda_Reduction_Sum( rvec_spad,
-// &((simulation_data *)data->d_simulation_data)->my_ext_press,
-// system->N );
+ /* reduction for ext_pres */
+ k_reduction_rvec <<< control->blocks_n, control->block_size_n,
+ sizeof(rvec) * (control->block_size_n / 32) >>>
+ ( rvec_spad, &rvec_spad[system->N], system->N );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+
+ k_reduction_rvec <<< 1, control->blocks_pow_2_n,
+ sizeof(rvec) * (control->blocks_pow_2_n / 32) >>>
+ ( &rvec_spad[system->N],
+ &((simulation_data *)data->d_simulation_data)->my_ext_press,
+ control->blocks_n );
+ cudaDeviceSynchronize ();
+ cudaCheckError( );
+// Cuda_Reduction_Sum( rvec_spad,
+// &((simulation_data *)data->d_simulation_data)->my_ext_press,
+// system->N );
+ }
Cuda_Valence_Angles_Part2 <<< control->blocks_n, control->block_size_n >>>
- ( system->d_my_atoms, (control_params *)control->d_control_params,
+ ( system->d_my_atoms, (control_params *) control->d_control_params,
*(workspace->d_workspace), *(lists[BONDS]), system->N );
cudaDeviceSynchronize( );
cudaCheckError( );
/* 5. Torsion Angles Interactions */
- cuda_memset( spad, 0, (sizeof(real) * 4 + sizeof(rvec) * 2) * system->n,
+ cuda_memset( spad, 0, (sizeof(real) * 2 + sizeof(rvec)) * system->n + sizeof(rvec) * control->blocks,
"Cuda_Compute_Bonded_Forces::spad" );
Cuda_Torsion_Angles_Part1 <<< control->blocks, control->block_size >>>
@@ -1510,40 +1646,47 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
(control_params *) control->d_control_params, *(lists[BONDS]),
*(lists[THREE_BODIES]), *(workspace->d_workspace), system->n,
system->reax_param.num_atom_types,
- spad, &spad[2 * system->n], (rvec *) (&spad[4 * system->n]) );
+ spad, &spad[system->n], (rvec *) (&spad[2 * system->n]) );
cudaDeviceSynchronize( );
cudaCheckError( );
if ( update_energy == TRUE )
{
/* reduction for E_Tor */
- Cuda_Reduction_Sum( spad, &((simulation_data *)data->d_simulation_data)->my_en.e_tor,
+ Cuda_Reduction_Sum( spad,
+ &((simulation_data *)data->d_simulation_data)->my_en.e_tor,
system->n );
/* reduction for E_Con */
- Cuda_Reduction_Sum( &spad[2 * system->n],
+ Cuda_Reduction_Sum( &spad[system->n],
&((simulation_data *)data->d_simulation_data)->my_en.e_con,
system->n );
}
- /* reduction for ext_pres */
- rvec_spad = (rvec *) (&spad[4 * system->n]);
- k_reduction_rvec <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
- ( rvec_spad, &rvec_spad[system->n], system->n );
- cudaDeviceSynchronize( );
- cudaCheckError( );
+ if ( control->virial == 1 )
+ {
+ rvec_spad = (rvec *) (&spad[2 * system->n]);
- k_reduction_rvec <<< 1, control->blocks_pow_2, sizeof(rvec) * control->blocks_pow_2 >>>
- ( &rvec_spad[system->n],
- &((simulation_data *)data->d_simulation_data)->my_ext_press, control->blocks );
- cudaDeviceSynchronize( );
- cudaCheckError( );
-// Cuda_Reduction_Sum( rvec_spad,
-// &((simulation_data *)data->d_simulation_data)->my_ext_press,
-// system->n );
+ /* reduction for ext_pres */
+ k_reduction_rvec <<< control->blocks, control->block_size,
+ sizeof(rvec) * (control->block_size / 32) >>>
+ ( rvec_spad, &rvec_spad[system->n], system->n );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+
+ k_reduction_rvec <<< 1, control->blocks_pow_2,
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
+ ( &rvec_spad[system->n],
+ &((simulation_data *)data->d_simulation_data)->my_ext_press,
+ control->blocks );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+// Cuda_Reduction_Sum( rvec_spad,
+// &((simulation_data *)data->d_simulation_data)->my_ext_press,
+// system->n );
+ }
- Cuda_Torsion_Angles_Part2 <<< control->blocks_n, control->block_size >>>
+ Cuda_Torsion_Angles_Part2 <<< control->blocks_n, control->block_size_n >>>
( system->d_my_atoms, *(workspace->d_workspace), *(lists[BONDS]),
system->N );
cudaDeviceSynchronize( );
@@ -1552,7 +1695,8 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
/* 6. Hydrogen Bonds Interactions */
if ( control->hbond_cut > 0.0 && system->numH > 0 )
{
- cuda_memset( spad, 0, (sizeof(real) + sizeof(rvec)) * 2 * system->n,
+ cuda_memset( spad, 0,
+ (sizeof(real) + sizeof(rvec)) * system->n + sizeof(rvec) * control->blocks,
"Cuda_Compute_Bonded_Forces::spad" );
// hbs = (system->n * HB_KER_THREADS_PER_ATOM / HB_BLOCK_SIZE) +
@@ -1567,7 +1711,7 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
*(workspace->d_workspace),
*(lists[FAR_NBRS]), *(lists[BONDS]), *(lists[HBONDS]),
system->n, system->reax_param.num_atom_types,
- spad, (rvec *) (&spad[2 * system->n]), system->my_rank );
+ spad, (rvec *) (&spad[system->n]), system->my_rank );
cudaDeviceSynchronize( );
cudaCheckError( );
@@ -1579,23 +1723,28 @@ int Cuda_Compute_Bonded_Forces( reax_system *system, control_params *control,
system->n );
}
- /* reduction for ext_pres */
- rvec_spad = (rvec *) (&spad[2 * system->n]);
- k_reduction_rvec <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
- ( rvec_spad, &rvec_spad[system->n], system->n );
- cudaDeviceSynchronize( );
- cudaCheckError( );
-
- k_reduction_rvec <<< 1, control->blocks_pow_2, sizeof(rvec) * control->blocks_pow_2 >>>
- ( &rvec_spad[system->n],
- &((simulation_data *)data->d_simulation_data)->my_ext_press,
- control->blocks );
- cudaDeviceSynchronize( );
- cudaCheckError( );
-// Cuda_Reduction_Sum( rvec_spad,
-// &((simulation_data *)data->d_simulation_data)->my_ext_press,
-// system->n );
+ if ( control->virial == 1 )
+ {
+ rvec_spad = (rvec *) (&spad[system->n]);
+
+ /* reduction for ext_pres */
+ k_reduction_rvec <<< control->blocks, control->block_size,
+ sizeof(rvec) * (control->block_size / 32) >>>
+ ( rvec_spad, &rvec_spad[system->n], system->n );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+
+ k_reduction_rvec <<< 1, control->blocks_pow_2,
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
+ ( &rvec_spad[system->n],
+ &((simulation_data *)data->d_simulation_data)->my_ext_press,
+ control->blocks );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+// Cuda_Reduction_Sum( rvec_spad,
+// &((simulation_data *)data->d_simulation_data)->my_ext_press,
+// system->n );
+ }
Cuda_Hydrogen_Bonds_Part2 <<< control->blocks, control->block_size >>>
( system->d_my_atoms, *(workspace->d_workspace),
diff --git a/PG-PuReMD/src/cuda/cuda_init_md.cu b/PG-PuReMD/src/cuda/cuda_init_md.cu
index 0cacf504639e0723f65f2690f7d9ffdd81ad4b14..b46989af98b629952a402dbb21ca23a6dcef817b 100644
--- a/PG-PuReMD/src/cuda/cuda_init_md.cu
+++ b/PG-PuReMD/src/cuda/cuda_init_md.cu
@@ -198,8 +198,12 @@ void Cuda_Init_Lists( reax_system *system, control_params *control,
Cuda_Generate_Neighbor_Lists( system, data, workspace, lists );
+ /* first call to Cuda_Estimate_Storages requires setting these manually before allocation */
+ workspace->d_workspace->H.n = system->n;
+ workspace->d_workspace->H.n_max = system->local_cap;
+ workspace->d_workspace->H.format = SYM_FULL_MATRIX;
+
/* estimate storage for bonds, hbonds, and sparse matrix */
- workspace->d_workspace->H.n_max = system->local_cap; // first call requires setting this manually before allocation
Cuda_Estimate_Storages( system, control, workspace, lists,
TRUE, TRUE, TRUE, data->step - data->prev_steps );
diff --git a/PG-PuReMD/src/cuda/cuda_nonbonded.cu b/PG-PuReMD/src/cuda/cuda_nonbonded.cu
index 02cad3548cb0ca5deca8137d9693f89e82862610..37e0e28b1912c155efcf7df1482f28c3aa016868 100644
--- a/PG-PuReMD/src/cuda/cuda_nonbonded.cu
+++ b/PG-PuReMD/src/cuda/cuda_nonbonded.cu
@@ -525,7 +525,7 @@ CUDA_GLOBAL void k_vdW_coulomb_energy_opt( reax_atom *my_atoms,
/* one thread per atom implementation */
-CUDA_GLOBAL void k_tabulated_vdW_coulomb_energy( reax_atom *my_atoms,
+CUDA_GLOBAL void k_vdW_coulomb_energy_tab( reax_atom *my_atoms,
global_parameters gp, control_params *control,
storage workspace, reax_list far_nbr_list,
LR_lookup_table *t_LR, int n, int num_atom_types,
@@ -693,53 +693,47 @@ void Cuda_NonBonded_Energy( reax_system *system, control_params *control,
storage *workspace, simulation_data *data, reax_list **lists,
output_controls *out_control )
{
-// int blocks;
int update_energy;
real *spad;
rvec *spad_rvec;
-// blocks = (system->n * VDW_KER_THREADS_PER_ATOM / DEF_BLOCK_SIZE)
-// + ((system->n * VDW_KER_THREADS_PER_ATOM % DEF_BLOCK_SIZE == 0) ? 0 : 1);
update_energy = (out_control->energy_update_freq > 0
&& data->step % out_control->energy_update_freq == 0) ? TRUE : FALSE;
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
(sizeof(real) * 2 + sizeof(rvec)) * system->n + sizeof(rvec) * control->blocks,
"Cuda_NonBonded_Energy::workspace->scratch" );
-// cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
-// (sizeof(real) * 2 + sizeof(rvec)) * system->n + sizeof(rvec) * blocks,
-// "Cuda_NonBonded_Energy::workspace->scratch" );
spad = (real *) workspace->scratch;
if ( control->tabulate == 0 )
{
k_vdW_coulomb_energy <<< control->blocks, control->block_size >>>
( system->d_my_atoms, system->reax_param.d_tbp,
- system->reax_param.d_gp, (control_params *)control->d_control_params,
+ system->reax_param.d_gp, (control_params *) control->d_control_params,
*(workspace->d_workspace), *(lists[FAR_NBRS]),
system->n, system->reax_param.num_atom_types,
- spad, &spad[system->n], (rvec *)(&spad[2 * system->n]) );
+ spad, &spad[system->n], (rvec *) (&spad[2 * system->n]) );
// k_vdW_coulomb_energy_opt <<< blocks, DEF_BLOCK_SIZE,
// (2 * sizeof(real) + sizeof(rvec)) * DEF_BLOCK_SIZE >>>
// ( system->d_my_atoms, system->reax_param.d_tbp,
-// system->reax_param.d_gp, (control_params *)control->d_control_params,
+// system->reax_param.d_gp, (control_params *) control->d_control_params,
// *(workspace->d_workspace), *(lists[FAR_NBRS]),
// system->n, system->reax_param.num_atom_types,
-// spad, &spad[system->n], (rvec *)(&spad[2 * system->n]) );
+// spad, &spad[system->n], (rvec *) (&spad[2 * system->n]) );
cudaDeviceSynchronize( );
cudaCheckError( );
}
else
{
- k_tabulated_vdW_coulomb_energy <<< control->blocks, control->block_size >>>
+ k_vdW_coulomb_energy_tab <<< control->blocks, control->block_size >>>
( system->d_my_atoms, system->reax_param.d_gp,
- (control_params *)control->d_control_params,
+ (control_params *) control->d_control_params,
*(workspace->d_workspace), *(lists[FAR_NBRS]),
workspace->d_LR, system->n,
system->reax_param.num_atom_types,
data->step, data->prev_steps,
out_control->energy_update_freq,
- spad, &spad[system->n], (rvec *)(&spad[2 * system->n]));
+ spad, &spad[system->n], (rvec *) (&spad[2 * system->n]));
cudaDeviceSynchronize( );
cudaCheckError( );
}
@@ -747,28 +741,35 @@ void Cuda_NonBonded_Energy( reax_system *system, control_params *control,
if ( update_energy == TRUE )
{
/* reduction for vdw */
- Cuda_Reduction_Sum( spad, &((simulation_data *)data->d_simulation_data)->my_en.e_vdW,
+ Cuda_Reduction_Sum( spad,
+ &((simulation_data *)data->d_simulation_data)->my_en.e_vdW,
system->n );
/* reduction for ele */
- Cuda_Reduction_Sum( &spad[system->n], &((simulation_data *)data->d_simulation_data)->my_en.e_ele,
+ Cuda_Reduction_Sum( &spad[system->n],
+ &((simulation_data *)data->d_simulation_data)->my_en.e_ele,
system->n );
}
- /* reduction for ext_press */
- spad_rvec = (rvec *) (&spad[2 * system->n]);
- k_reduction_rvec <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
- ( spad_rvec, &spad_rvec[system->n], system->n );
- cudaDeviceSynchronize( );
- cudaCheckError( );
+ if ( control->virial == 1 )
+ {
+ spad_rvec = (rvec *) (&spad[2 * system->n]);
- k_reduction_rvec <<< 1, control->blocks_pow_2,
- sizeof(rvec) * control->blocks_pow_2 >>>
- ( &spad_rvec[system->n],
- &((simulation_data *)data->d_simulation_data)->my_ext_press, control->blocks );
- cudaDeviceSynchronize( );
- cudaCheckError( );
+ /* reduction for ext_press */
+ k_reduction_rvec <<< control->blocks, control->block_size,
+ sizeof(rvec) * (control->block_size / 32) >>>
+ ( spad_rvec, &spad_rvec[system->n], system->n );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+
+ k_reduction_rvec <<< 1, control->blocks_pow_2,
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
+ ( &spad_rvec[system->n],
+ &((simulation_data *)data->d_simulation_data)->my_ext_press,
+ control->blocks );
+ cudaDeviceSynchronize( );
+ cudaCheckError( );
+ }
if ( update_energy == TRUE )
{
diff --git a/PG-PuReMD/src/cuda/cuda_reduction.cu b/PG-PuReMD/src/cuda/cuda_reduction.cu
index 3e44b8428a716d750af9ce4eddb25cfabc4f4b26..71dce725d14ae8576bad491a8b75e66a801e1d8c 100644
--- a/PG-PuReMD/src/cuda/cuda_reduction.cu
+++ b/PG-PuReMD/src/cuda/cuda_reduction.cu
@@ -198,7 +198,7 @@ CUDA_GLOBAL void k_reduction_rvec( rvec *input, rvec *results, size_t n )
rvec_Copy( data, input[i] );
/* warp-level sum using registers within a warp */
- for ( offset = warpSize >> 1; offset > 0; offset /= 2 )
+ for ( offset = warpSize >> 1; offset > 0; offset >>= 1 )
{
data[0] += __shfl_down_sync( mask, data[0], offset );
data[1] += __shfl_down_sync( mask, data[1], offset );
@@ -249,7 +249,7 @@ CUDA_GLOBAL void k_reduction_rvec2( rvec2 *input, rvec2 *results, size_t n )
data[1] = input[i][1];
/* warp-level sum using registers within a warp */
- for ( offset = warpSize >> 1; offset > 0; offset /= 2 )
+ for ( offset = warpSize >> 1; offset > 0; offset >>= 1 )
{
data[0] += __shfl_down_sync( mask, data[0], offset );
data[1] += __shfl_down_sync( mask, data[1], offset );
diff --git a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
index fdb63082f0b21cd7fec7942581d50f2f3c45d899..385a163d1a4d14d309d440cb876044800c1c800c 100644
--- a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
+++ b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
@@ -147,7 +147,7 @@ CUDA_GLOBAL void k_sparse_matvec_half_csr( int *row_ptr_start,
const real * const x, real * const b, int N )
{
int i, pj, si, ei;
- real b_local;
+ real sum;
i = blockIdx.x * blockDim.x + threadIdx.x;
@@ -158,20 +158,20 @@ CUDA_GLOBAL void k_sparse_matvec_half_csr( int *row_ptr_start,
si = row_ptr_start[i];
ei = row_ptr_end[i];
- b_local = 0.0;
+ sum = 0.0;
for ( pj = si; pj < ei; ++pj )
{
- b_local += vals[pj] * x[col_ind[pj]];
+ sum += vals[pj] * x[col_ind[pj]];
/* symmetric contribution (A is symmetric, lower half stored) */
atomicAdd( (double*) &b[col_ind[pj]], (double) (vals[pj] * x[i]) );
}
/* diagonal entry */
- b_local += vals[ei] * x[i];
+ sum += vals[ei] * x[i];
/* local contribution to row i for this thread */
- atomicAdd( (double*) &b[i], (double) b_local );
+ atomicAdd( (double*) &b[i], (double) sum );
}
@@ -225,42 +225,89 @@ CUDA_GLOBAL void k_sparse_matvec_full_opt_csr( int *row_ptr_start,
int *row_ptr_end, int *col_ind, real *vals,
const real * const x, real * const b, int n )
{
- int i, pj, thread_id, warp_id, lane_id, offset;
+ int pj, thread_id, warp_id, lane_id, offset;
int si, ei;
- unsigned int mask;
real sum;
thread_id = blockDim.x * blockIdx.x + threadIdx.x;
warp_id = thread_id >> 5;
+
+ if ( warp_id >= n )
+ {
+ return;
+ }
+
lane_id = thread_id & 0x0000001F;
- mask = __ballot_sync( FULL_MASK, warp_id < n );
+ si = row_ptr_start[warp_id];
+ ei = row_ptr_end[warp_id];
+ sum = 0.0;
- if ( warp_id < n )
+ /* partial sums per thread */
+ for ( pj = si + lane_id; pj < ei; pj += warpSize )
{
- i = warp_id;
- si = row_ptr_start[i];
- ei = row_ptr_end[i];
- sum = 0.0;
+ sum += vals[pj] * x[col_ind[pj]];
+ }
- /* partial sums per thread */
- for ( pj = si + lane_id; pj < ei; pj += warpSize )
- {
- sum += vals[pj] * x[ col_ind[pj] ];
- }
+ /* warp-level reduction of partial sums
+ * using registers within a warp */
+ for ( offset = warpSize >> 1; offset > 0; offset >>= 1 )
+ {
+ sum += __shfl_down_sync( FULL_MASK, sum, offset );
+ }
- /* warp-level reduction of partial sums
- * using registers within a warp */
- for ( offset = warpSize >> 1; offset > 0; offset /= 2 )
- {
- sum += __shfl_down_sync( mask, sum, offset );
- }
+ __syncthreads( );
- /* first thread within a warp writes sum to global memory */
- if ( lane_id == 0 )
- {
- b[i] = sum;
- }
+ /* first thread within a warp writes sum to global memory */
+ if ( lane_id == 0 )
+ {
+ b[warp_id] = sum;
+ }
+}
+
+
+/* sparse matrix, dense vector multiplication Ax = b,
+ * where one GPU thread multiplies a row
+ *
+ * A: symmetric (lower triangular portion only stored), square matrix,
+ * stored in CSR format
+ * X: 2 dense vectors, size equal to num. columns in A
+ * B (output): 2 dense vectors, size equal to num. columns in A
+ * N: number of rows in A */
+CUDA_GLOBAL void k_dual_sparse_matvec_half_csr( int *row_ptr_start,
+ int *row_ptr_end, int *col_ind, real *vals,
+ const rvec2 * const x, rvec2 * const b, int N )
+{
+ int i, pj, si, ei;
+ rvec2 sum;
+
+ i = blockIdx.x * blockDim.x + threadIdx.x;
+
+ if ( i >= N )
+ {
+ return;
+ }
+
+ si = row_ptr_start[i];
+ ei = row_ptr_end[i];
+ sum[0] = 0.0;
+ sum[1] = 0.0;
+
+ for ( pj = si; pj < ei; ++pj )
+ {
+ sum[0] += vals[pj] * x[col_ind[pj]][0];
+ sum[1] += vals[pj] * x[col_ind[pj]][1];
+ /* symmetric contribution (A is symmetric, lower half stored) */
+ atomicAdd( (double*) &b[col_ind[pj]][0], (double) (vals[pj] * x[i][0]) );
+ atomicAdd( (double*) &b[col_ind[pj]][1], (double) (vals[pj] * x[i][1]) );
}
+
+ /* diagonal entry */
+ sum[0] += vals[ei] * x[i][0];
+ sum[1] += vals[ei] * x[i][1];
+
+ /* local contribution to row i for this thread */
+ atomicAdd( (double*) &b[i][0], (double) sum[0] );
+ atomicAdd( (double*) &b[i][1], (double) sum[1] );
}
@@ -285,8 +332,8 @@ CUDA_GLOBAL void k_dual_sparse_matvec_full_csr( sparse_matrix A,
for ( pj = si; pj < ei; ++pj )
{
- sum[0] += A.val[pj] * x[ A.j[pj] ][0];
- sum[1] += A.val[pj] * x[ A.j[pj] ][1];
+ sum[0] += A.val[pj] * x[A.j[pj]][0];
+ sum[1] += A.val[pj] * x[A.j[pj]][1];
}
b[i][0] = sum[0];
@@ -302,50 +349,50 @@ CUDA_GLOBAL void k_dual_sparse_matvec_full_csr( sparse_matrix A,
* stored in CSR format
* X: 2 dense vectors, size equal to num. columns in A
* B (output): 2 dense vectors, size equal to num. columns in A
- * N: number of rows in A */
+ * n: number of rows in A */
CUDA_GLOBAL void k_dual_sparse_matvec_full_opt_csr( int *row_ptr_start,
int *row_ptr_end, int *col_ind, real *vals,
rvec2 const * const x, rvec2 * const b, int n )
{
- int i, pj, thread_id, warp_id, lane_id, offset;
- int si, ei;
- unsigned int mask;
+ int pj, si, ei, thread_id, warp_id, lane_id, offset;
rvec2 sum;
thread_id = blockDim.x * blockIdx.x + threadIdx.x;
warp_id = thread_id >> 5;
+
+ if ( warp_id >= n )
+ {
+ return;
+ }
+
lane_id = thread_id & 0x0000001F;
- mask = __ballot_sync( FULL_MASK, warp_id < n );
+ si = row_ptr_start[warp_id];
+ ei = row_ptr_end[warp_id];
+ sum[0] = 0.0;
+ sum[1] = 0.0;
- if ( warp_id < n )
+ /* partial sums per thread */
+ for ( pj = si + lane_id; pj < ei; pj += warpSize )
{
- i = warp_id;
- si = row_ptr_start[i];
- ei = row_ptr_end[i];
- sum[0] = 0.0;
- sum[1] = 0.0;
-
- /* partial sums per thread */
- for ( pj = si + lane_id; pj < ei; pj += warpSize )
- {
- sum[0] += vals[pj] * x[ col_ind[pj] ][0];
- sum[1] += vals[pj] * x[ col_ind[pj] ][1];
- }
+ sum[0] += vals[pj] * x[col_ind[pj]][0];
+ sum[1] += vals[pj] * x[col_ind[pj]][1];
+ }
- /* warp-level reduction of partial sums
- * using registers within a warp */
- for ( offset = warpSize >> 1; offset > 0; offset /= 2 )
- {
- sum[0] += __shfl_down_sync( mask, sum[0], offset );
- sum[1] += __shfl_down_sync( mask, sum[1], offset );
- }
+ /* warp-level reduction of partial sums
+ * using registers within a warp */
+ for ( offset = warpSize >> 1; offset > 0; offset >>= 1 )
+ {
+ sum[0] += __shfl_down_sync( FULL_MASK, sum[0], offset );
+ sum[1] += __shfl_down_sync( FULL_MASK, sum[1], offset );
+ }
- /* first thread within a warp writes sum to global memory */
- if ( lane_id == 0 )
- {
- b[i][0] = sum[0];
- b[i][1] = sum[1];
- }
+ __syncthreads( );
+
+ /* first thread within a warp writes sum to global memory */
+ if ( lane_id == 0 )
+ {
+ b[warp_id][0] = sum[0];
+ b[warp_id][1] = sum[1];
}
}
@@ -408,6 +455,7 @@ static void Dual_Sparse_MatVec_Comm_Part1( const reax_system * const system,
sizeof(rvec2) * n, TRUE, SAFE_ZONE,
"Dual_Sparse_MatVec_Comm_Part1::workspace->host_scratch" );
spad = (rvec2 *) workspace->host_scratch;
+
copy_host_device( spad, (void *) x, sizeof(rvec2) * n,
cudaMemcpyDeviceToHost, "Dual_Sparse_MatVec_Comm_Part1::x" );
@@ -439,18 +487,18 @@ static void Dual_Sparse_MatVec_local( control_params const * const control,
/* half-format requires entries of b be initialized to zero */
cuda_memset( b, 0, sizeof(rvec2) * n, "Dual_Sparse_MatVec_local::b" );
- //TODO: implement half-format dual SpMV
-// blocks = n * 32 / DEF_BLOCK_SIZE +
-// (n * 32 % DEF_BLOCK_SIZE == 0 ? 0 : 1);
-
/* 1 thread per row implementation */
-// k_dual_sparse_matvec_half_csr <<< control->blocks, control->block_size >>>
-// ( A->start, A->end, A->j, A->val, x, b, n );
+ k_dual_sparse_matvec_half_csr <<< control->blocks, control->block_size >>>
+ ( A->start, A->end, A->j, A->val, x, b, A->n );
+ //TODO: implement half-format dual SpMV
+// blocks = (A->n * 32) / DEF_BLOCK_SIZE
+// + ((A->n * 32) % DEF_BLOCK_SIZE == 0 ? 0 : 1);
+
/* multiple threads per row implementation,
* with shared memory to accumulate partial row sums */
// k_dual_sparse_matvec_half_opt_csr <<< blocks, DEF_BLOCK_SIZE >>>
-// ( A->start, A->end, A->j, A->val, x, b, n );
+// ( A->start, A->end, A->j, A->val, x, b, A->n );
cudaDeviceSynchronize( );
cudaCheckError( );
}
@@ -458,15 +506,15 @@ static void Dual_Sparse_MatVec_local( control_params const * const control,
{
/* 1 thread per row implementation */
// k_dual_sparse_matvec_full_csr <<< control->blocks_n, control->blocks_size_n >>>
-// ( *A, x, b, n );
+// ( *A, x, b, A->n );
- blocks = (A->n * 32 / DEF_BLOCK_SIZE)
- + ((A->n * 32 % DEF_BLOCK_SIZE) == 0 ? 0 : 1);
+ blocks = ((A->n * 32) / DEF_BLOCK_SIZE)
+ + (((A->n * 32) % DEF_BLOCK_SIZE) == 0 ? 0 : 1);
- /* multiple threads per row implementation
+ /* 32 threads per row implementation
* using registers to accumulate partial row sums */
k_dual_sparse_matvec_full_opt_csr <<< blocks, DEF_BLOCK_SIZE >>>
- ( A->start, A->end, A->j, A->val, x, b, n );
+ ( A->start, A->end, A->j, A->val, x, b, A->n );
cudaDeviceSynchronize( );
cudaCheckError( );
}
@@ -498,7 +546,7 @@ static void Dual_Sparse_MatVec_Comm_Part2( const reax_system * const system,
rvec2 *spad;
/* reduction required for symmetric half matrix */
-// if ( mat_format == SYM_HALF_MATRIX )
+ if ( mat_format == SYM_HALF_MATRIX )
{
//#if defined(MPIX_CUDA_AWARE_SUPPORT) && MPIX_CUDA_AWARE_SUPPORT
// Coll( system, mpi_data, b, buf_type, mpi_type );
@@ -619,20 +667,20 @@ static void Sparse_MatVec_local( control_params const * const control,
if ( A->format == SYM_HALF_MATRIX )
{
-// blocks = (A->n * 32 / DEF_BLOCK_SIZE)
-// + ((A->n * 32 % DEF_BLOCK_SIZE) == 0 ? 0 : 1);
-
/* half-format requires entries of b be initialized to zero */
cuda_memset( b, 0, sizeof(real) * n, "Sparse_MatVec_local::b" );
/* 1 thread per row implementation */
k_sparse_matvec_half_csr <<< control->blocks, control->block_size >>>
- ( A->start, A->end, A->j, A->val, x, b, n );
+ ( A->start, A->end, A->j, A->val, x, b, A->n );
+
+// blocks = (A->n * 32 / DEF_BLOCK_SIZE)
+// + ((A->n * 32 % DEF_BLOCK_SIZE) == 0 ? 0 : 1);
/* multiple threads per row implementation,
* with shared memory to accumulate partial row sums */
// k_sparse_matvec_half_opt_csr <<< blocks, DEF_BLOCK_SIZE >>>
-// ( A->start, A->end, A->j, A->val, x, b, n );
+// ( A->start, A->end, A->j, A->val, x, b, A->n );
cudaDeviceSynchronize( );
cudaCheckError( );
}
@@ -640,15 +688,15 @@ static void Sparse_MatVec_local( control_params const * const control,
{
/* 1 thread per row implementation */
// k_sparse_matvec_full_csr <<< control->blocks, control->blocks_size >>>
-// ( A->start, A->end, A->j, A->val, x, b, n );
+// ( A->start, A->end, A->j, A->val, x, b, A->n );
- blocks = (A->n * 32 / DEF_BLOCK_SIZE)
- + ((A->n * 32 % DEF_BLOCK_SIZE) == 0 ? 0 : 1);
+ blocks = ((A->n * 32) / DEF_BLOCK_SIZE)
+ + (((A->n * 32) % DEF_BLOCK_SIZE) == 0 ? 0 : 1);
/* multiple threads per row implementation
* using registers to accumulate partial row sums */
k_sparse_matvec_full_opt_csr <<< blocks, DEF_BLOCK_SIZE >>>
- ( A->start, A->end, A->j, A->val, x, b, n );
+ ( A->start, A->end, A->j, A->val, x, b, A->n );
cudaDeviceSynchronize( );
cudaCheckError( );
}
@@ -678,7 +726,7 @@ static void Sparse_MatVec_Comm_Part2( const reax_system * const system,
real *spad;
/* reduction required for symmetric half matrix */
-// if ( mat_format == SYM_HALF_MATRIX )
+ if ( mat_format == SYM_HALF_MATRIX )
{
//#if defined(MPIX_CUDA_AWARE_SUPPORT) && MPIX_CUDA_AWARE_SUPPORT
// Coll( system, mpi_data, b, buf_type, mpi_type );
@@ -761,8 +809,6 @@ int Cuda_dual_CG( reax_system const * const system,
time = Get_Time( );
#endif
- matvecs = 0;
-
Dual_Sparse_MatVec( system, control, data, workspace, mpi_data,
H, x, system->N, workspace->d_workspace->q2 );
@@ -907,6 +953,10 @@ int Cuda_dual_CG( reax_system const * const system,
Vector_Copy_To_rvec2( workspace->d_workspace->x,
workspace->d_workspace->s, 0, system->n );
}
+ else
+ {
+ matvecs = 0;
+ }
if ( i >= control->cm_solver_max_iters )
{
diff --git a/PG-PuReMD/src/cuda/cuda_system_props.cu b/PG-PuReMD/src/cuda/cuda_system_props.cu
index cf3337faada05b255aa119b23677e53947146516..e13bb8b9c135ea93d4404db0d76c9caf5f570738 100644
--- a/PG-PuReMD/src/cuda/cuda_system_props.cu
+++ b/PG-PuReMD/src/cuda/cuda_system_props.cu
@@ -176,39 +176,29 @@ CUDA_GLOBAL void k_center_of_mass_blocks_amcm( single_body_parameters *sbp,
CUDA_GLOBAL void k_compute_inertial_tensor_blocks( real *input, real *output, size_t n )
{
- extern __shared__ real xx[];
- extern __shared__ real xy[];
- extern __shared__ real xz[];
- extern __shared__ real yy[];
- extern __shared__ real yz[];
- extern __shared__ real zz[];
- unsigned int i, index, xx_i, xy_i, xz_i, yy_i, yz_i, zz_i;
+ extern __shared__ real t_s[];
+ unsigned int i, index;
int offset;
i = blockIdx.x * blockDim.x + threadIdx.x;
- xx_i = threadIdx.x;
- xy_i = blockDim.x;
- xz_i = 2 * blockDim.x;
- yy_i = 3 * blockDim.x;
- yz_i = 4 * blockDim.x;
- zz_i = 5 * blockDim.x;
-
- xx[xx_i] = 0.0;
- xy[xy_i + threadIdx.x] = 0.0;
- xz[xz_i + threadIdx.x] = 0.0;
- yy[yy_i + threadIdx.x] = 0.0;
- yz[yz_i + threadIdx.x] = 0.0;
- zz[zz_i + threadIdx.x] = 0.0;
-
if ( i < n )
{
- xx[ xx_i ] = input[ threadIdx.x * 6 ];
- xy[ xy_i + threadIdx.x ] = input[ threadIdx.x * 6 + 1 ];
- xz[ xz_i + threadIdx.x ] = input[ threadIdx.x * 6 + 2 ];
- yy[ yy_i + threadIdx.x ] = input[ threadIdx.x * 6 + 3 ];
- yz[ yz_i + threadIdx.x ] = input[ threadIdx.x * 6 + 4 ];
- zz[ zz_i + threadIdx.x ] = input[ threadIdx.x * 6 + 5 ];
+ t_s[ 6 * i ] = input[ i * 6 ];
+ t_s[ 6 * i + 1 ] = input[ i * 6 + 1 ];
+ t_s[ 6 * i + 2 ] = input[ i * 6 + 2 ];
+ t_s[ 6 * i + 3 ] = input[ i * 6 + 3 ];
+ t_s[ 6 * i + 4 ] = input[ i * 6 + 4 ];
+ t_s[ 6 * i + 5 ] = input[ i * 6 + 5 ];
+ }
+ else
+ {
+ t_s[ 6 * i ] = 0.0;
+ t_s[ 6 * i + 1 ] = 0.0;
+ t_s[ 6 * i + 2 ] = 0.0;
+ t_s[ 6 * i + 3 ] = 0.0;
+ t_s[ 6 * i + 4 ] = 0.0;
+ t_s[ 6 * i + 5 ] = 0.0;
}
__syncthreads( );
@@ -216,25 +206,25 @@ CUDA_GLOBAL void k_compute_inertial_tensor_blocks( real *input, real *output, si
{
if ( threadIdx.x < offset )
{
- index = threadIdx.x + offset;
- xx[ threadIdx.x ] += xx[ index ];
- xy[ xy_i + threadIdx.x ] += xy[ xy_i + index ];
- xz[ xz_i + threadIdx.x ] += xz[ xz_i + index ];
- yy[ yy_i + threadIdx.x ] += yy[ yy_i + index ];
- yz[ yz_i + threadIdx.x ] += yz[ yz_i + index ];
- zz[ zz_i + threadIdx.x ] += zz[ zz_i + index ];
+ index = 6 * (threadIdx.x + offset);
+ t_s[ 6 * threadIdx.x ] += t_s[ index ];
+ t_s[ 6 * threadIdx.x + 1 ] += t_s[ index + 1 ];
+ t_s[ 6 * threadIdx.x + 2 ] += t_s[ index + 2 ];
+ t_s[ 6 * threadIdx.x + 3 ] += t_s[ index + 3 ];
+ t_s[ 6 * threadIdx.x + 4 ] += t_s[ index + 4 ];
+ t_s[ 6 * threadIdx.x + 5 ] += t_s[ index + 5 ];
}
__syncthreads( );
}
if ( threadIdx.x == 0 )
{
- output[0] = xx[0];
- output[1] = xy[xy_i];
- output[2] = xz[xz_i];
- output[3] = xz[yy_i];
- output[4] = xz[yz_i];
- output[5] = xz[zz_i];
+ output[0] = t_s[0];
+ output[1] = t_s[1];
+ output[2] = t_s[2];
+ output[3] = t_s[3];
+ output[4] = t_s[4];
+ output[5] = t_s[5];
}
}
@@ -242,16 +232,14 @@ CUDA_GLOBAL void k_compute_inertial_tensor_blocks( real *input, real *output, si
CUDA_GLOBAL void k_compute_inertial_tensor_xx_xy( single_body_parameters *sbp,
reax_atom *atoms, real *t_g, real xcm0, real xcm1, real xcm2, size_t n )
{
- extern __shared__ real xx_s[];
- extern __shared__ real xy_s[];
- unsigned int xy_i, i, index, mask;
+ extern __shared__ real xx_xy_s[];
+ unsigned int i, index, mask;
int offset;
real xx, xy, m;
rvec diff, xcm;
i = blockIdx.x * blockDim.x + threadIdx.x;
mask = __ballot_sync( FULL_MASK, i < n );
- xy_i = blockDim.x;
xcm[0] = xcm0;
xcm[1] = xcm1;
xcm[2] = xcm2;
@@ -273,8 +261,8 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xx_xy( single_body_parameters *sbp,
/* first thread within a warp writes warp-level sum to shared memory */
if ( threadIdx.x % warpSize == 0 )
{
- xx_s[threadIdx.x >> 5] = xx;
- xy_s[threadIdx.x >> 5] = xy;
+ xx_xy_s[2 * (threadIdx.x >> 5)] = xx;
+ xx_xy_s[2 * (threadIdx.x >> 5) + 1] = xy;
}
}
__syncthreads( );
@@ -284,9 +272,9 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xx_xy( single_body_parameters *sbp,
{
if ( threadIdx.x < offset )
{
- index = threadIdx.x + offset;
- xx_s[ threadIdx.x ] += xx_s[ index ];
- xy_s[ xy_i + threadIdx.x ] += xy_s[ xy_i + index ];
+ index = 2 * (threadIdx.x + offset);
+ xx_xy_s[ 2 * threadIdx.x ] += xx_xy_s[ index ];
+ xx_xy_s[ 2 * threadIdx.x + 1 ] += xx_xy_s[ index + 1 ];
}
__syncthreads( );
}
@@ -295,8 +283,8 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xx_xy( single_body_parameters *sbp,
* of the reduction back to global memory */
if ( threadIdx.x == 0 )
{
- t_g[ blockIdx.x * 6 ] = xx_s[ 0 ];
- t_g[ blockIdx.x * 6 + 1 ] = xy_s[ xy_i ];
+ t_g[ blockIdx.x * 6 ] = xx_xy_s[ 0 ];
+ t_g[ blockIdx.x * 6 + 1 ] = xx_xy_s[ 1 ];
}
}
@@ -304,16 +292,14 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xx_xy( single_body_parameters *sbp,
CUDA_GLOBAL void k_compute_inertial_tensor_xz_yy( single_body_parameters *sbp,
reax_atom *atoms, real *t_g, real xcm0, real xcm1, real xcm2, size_t n )
{
- extern __shared__ real xz_s[];
- extern __shared__ real yy_s[];
- unsigned int yy_i, i, index, mask;
+ extern __shared__ real xz_yy_s[];
+ unsigned int i, index, mask;
int offset;
real xz, yy, m;
rvec diff, xcm;
i = blockIdx.x * blockDim.x + threadIdx.x;
mask = __ballot_sync( FULL_MASK, i < n );
- yy_i = blockDim.x;
xcm[0] = xcm0;
xcm[1] = xcm1;
xcm[2] = xcm2;
@@ -335,8 +321,8 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xz_yy( single_body_parameters *sbp,
/* first thread within a warp writes warp-level sum to shared memory */
if ( threadIdx.x % warpSize == 0 )
{
- xz_s[threadIdx.x >> 5] = xz;
- yy_s[threadIdx.x >> 5] = yy;
+ xz_yy_s[2 * (threadIdx.x >> 5)] = xz;
+ xz_yy_s[2 * (threadIdx.x >> 5) + 1] = yy;
}
}
__syncthreads( );
@@ -346,9 +332,9 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xz_yy( single_body_parameters *sbp,
{
if ( threadIdx.x < offset )
{
- index = threadIdx.x + offset;
- xz_s[ threadIdx.x ] += xz_s[ index ];
- yy_s[ yy_i + threadIdx.x ] += yy_s[ yy_i + index ];
+ index = 2 * (threadIdx.x + offset);
+ xz_yy_s[ 2 * threadIdx.x ] += xz_yy_s[ index ];
+ xz_yy_s[ 2 * threadIdx.x + 1 ] += xz_yy_s[ index + 1 ];
}
__syncthreads( );
}
@@ -357,8 +343,8 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xz_yy( single_body_parameters *sbp,
* of the reduction back to global memory */
if ( threadIdx.x == 0 )
{
- t_g[ blockIdx.x * 6 + 2 ] = xz_s[ 0 ];
- t_g[ blockIdx.x * 6 + 3 ] = yy_s[ yy_i ];
+ t_g[ blockIdx.x * 6 + 2 ] = xz_yy_s[ 0 ];
+ t_g[ blockIdx.x * 6 + 3 ] = xz_yy_s[ 1 ];
}
}
@@ -366,16 +352,14 @@ CUDA_GLOBAL void k_compute_inertial_tensor_xz_yy( single_body_parameters *sbp,
CUDA_GLOBAL void k_compute_inertial_tensor_yz_zz( single_body_parameters *sbp,
reax_atom *atoms, real *t_g, real xcm0, real xcm1, real xcm2, size_t n )
{
- extern __shared__ real yz_s[];
- extern __shared__ real zz_s[];
- unsigned int i, zz_i, index, mask;
+ extern __shared__ real yz_zz_s[];
+ unsigned int i, index, mask;
int offset;
real yz, zz, m;
rvec diff, xcm;
i = blockIdx.x * blockDim.x + threadIdx.x;
mask = __ballot_sync( FULL_MASK, i < n );
- zz_i = blockDim.x;
xcm[0] = xcm0;
xcm[1] = xcm1;
xcm[2] = xcm2;
@@ -397,8 +381,8 @@ CUDA_GLOBAL void k_compute_inertial_tensor_yz_zz( single_body_parameters *sbp,
/* first thread within a warp writes warp-level sum to shared memory */
if ( threadIdx.x % warpSize == 0 )
{
- yz_s[threadIdx.x >> 5] = yz;
- zz_s[threadIdx.x >> 5] = zz;
+ yz_zz_s[2 * (threadIdx.x >> 5)] = yz;
+ yz_zz_s[2 * (threadIdx.x >> 5)] = zz;
}
}
__syncthreads( );
@@ -408,9 +392,9 @@ CUDA_GLOBAL void k_compute_inertial_tensor_yz_zz( single_body_parameters *sbp,
{
if ( threadIdx.x < offset )
{
- index = threadIdx.x + offset;
- yz_s[ threadIdx.x ] += yz_s[ index ];
- zz_s[ zz_i + threadIdx.x ] += zz_s[ zz_i + index ];
+ index = 2 * (threadIdx.x + offset);
+ yz_zz_s[ 2 * threadIdx.x ] += yz_zz_s[ index ];
+ yz_zz_s[ 2 * threadIdx.x + 1 ] += yz_zz_s[ index + 1 ];
}
__syncthreads( );
}
@@ -419,14 +403,14 @@ CUDA_GLOBAL void k_compute_inertial_tensor_yz_zz( single_body_parameters *sbp,
* of the reduction back to global memory */
if ( threadIdx.x == 0 )
{
- t_g[ blockIdx.x * 6 + 4 ] = yz_s[ 0 ];
- t_g[ blockIdx.x * 6 + 5 ] = zz_s[ zz_i ];
+ t_g[ blockIdx.x * 6 + 4 ] = yz_zz_s[ 0 ];
+ t_g[ blockIdx.x * 6 + 5 ] = yz_zz_s[ 1 ];
}
}
CUDA_GLOBAL void k_compute_total_mass( single_body_parameters *sbp, reax_atom *my_atoms,
- real *block_results, int n )
+ real *results, int n )
{
extern __shared__ real M_s[];
unsigned int i, mask;
@@ -464,13 +448,13 @@ CUDA_GLOBAL void k_compute_total_mass( single_body_parameters *sbp, reax_atom *m
if ( threadIdx.x == 0 )
{
- block_results[blockIdx.x] = M_s[0];
+ results[blockIdx.x] = M_s[0];
}
}
CUDA_GLOBAL void k_compute_kinetic_energy( single_body_parameters *sbp, reax_atom *my_atoms,
- real *block_results, int n )
+ real *results, int n )
{
extern __shared__ real e_kin_s[];
unsigned int i, mask;
@@ -515,7 +499,7 @@ CUDA_GLOBAL void k_compute_kinetic_energy( single_body_parameters *sbp, reax_ato
* of the reduction back to global memory */
if ( threadIdx.x == 0 )
{
- block_results[blockIdx.x] = e_kin_s[0];
+ results[blockIdx.x] = e_kin_s[0];
}
}
@@ -581,63 +565,66 @@ static void Cuda_Compute_Momentum( reax_system *system, control_params *control,
rvec *spad;
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
- sizeof(rvec) * (control->blocks_pow_2 + 1),
+ sizeof(rvec) * (control->blocks + 1),
"Cuda_Compute_Momentum::workspace->scratch" );
spad = (rvec *) workspace->scratch;
// xcm
- cuda_memset( spad, 0, sizeof(rvec) * (control->blocks_pow_2 + 1),
- "Cuda_Compute_Momentum::tmp" );
+ cuda_memset( spad, 0, sizeof(rvec) * (control->blocks + 1),
+ "Cuda_Compute_Momentum::spad" );
k_center_of_mass_blocks_xcm <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
+ sizeof(rvec) * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad, system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
- k_reduction_rvec <<< 1, control->blocks_pow_2, sizeof(rvec) * control->blocks_pow_2 >>>
- ( spad, &spad[control->blocks_pow_2], control->blocks );
+ k_reduction_rvec <<< 1, control->blocks_pow_2,
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
+ ( spad, &spad[control->blocks], control->blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
- copy_host_device( xcm, &spad[control->blocks_pow_2],
- sizeof(rvec), cudaMemcpyDeviceToHost, "Cuda_Compute_Momentum::xcm" );
+ copy_host_device( xcm, &spad[control->blocks], sizeof(rvec),
+ cudaMemcpyDeviceToHost, "Cuda_Compute_Momentum::xcm" );
// vcm
- cuda_memset( spad, 0, sizeof(rvec) * (control->blocks_pow_2 + 1),
- "Cuda_Compute_Momentum::tmp" );
+ cuda_memset( spad, 0, sizeof(rvec) * (control->blocks + 1),
+ "Cuda_Compute_Momentum::spad" );
k_center_of_mass_blocks_vcm <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
+ sizeof(rvec) * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad, system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
- k_reduction_rvec <<< 1, control->blocks_pow_2, sizeof(rvec) * control->blocks_pow_2 >>>
- ( spad, &spad[control->blocks_pow_2], control->blocks );
+ k_reduction_rvec <<< 1, control->blocks_pow_2,
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
+ ( spad, &spad[control->blocks], control->blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
- copy_host_device( vcm, &spad[control->blocks_pow_2], sizeof(rvec),
+ copy_host_device( vcm, &spad[control->blocks], sizeof(rvec),
cudaMemcpyDeviceToHost, "Cuda_Compute_Momentum::vcm" );
// amcm
- cuda_memset( spad, 0, sizeof (rvec) * (control->blocks_pow_2 + 1),
- "Cuda_Compute_Momentum::tmp");
+ cuda_memset( spad, 0, sizeof(rvec) * (control->blocks + 1),
+ "Cuda_Compute_Momentum::spad");
k_center_of_mass_blocks_amcm <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
+ sizeof(rvec) * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad, system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
- k_reduction_rvec <<< 1, control->blocks_pow_2, sizeof(rvec) * control->blocks_pow_2 >>>
- ( spad, &spad[control->blocks_pow_2], control->blocks );
+ k_reduction_rvec <<< 1, control->blocks_pow_2,
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
+ ( spad, &spad[control->blocks], control->blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
- copy_host_device( amcm, &spad[control->blocks_pow_2], sizeof(rvec),
- cudaMemcpyDeviceToHost, "Cuda_Compute_Momentum::amcm" );
+ copy_host_device( amcm, &spad[control->blocks], sizeof(rvec),
+ cudaMemcpyDeviceToHost,"Cuda_Compute_Momentum::amcm" );
}
@@ -647,28 +634,28 @@ static void Cuda_Compute_Inertial_Tensor( reax_system *system, control_params *c
real *spad;
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
- sizeof(real) * 6 * (control->blocks_pow_2 + 1),
+ sizeof(real) * 6 * (control->blocks + 1),
"Cuda_Compute_Inertial_Tensor::workspace->scratch" );
spad = (real *) workspace->scratch;
- cuda_memset( spad, 0, sizeof(real) * 6 * (control->blocks_pow_2 + 1),
+ cuda_memset( spad, 0, sizeof(real) * 6 * (control->blocks + 1),
"Cuda_Compute_Intertial_Tensor::tmp" );
k_compute_inertial_tensor_xx_xy <<< control->blocks, control->block_size,
- sizeof(real) * 2 * control->block_size >>>
+ sizeof(real) * 2 * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad,
my_xcm[0], my_xcm[1], my_xcm[2], system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
k_compute_inertial_tensor_xz_yy <<< control->blocks, control->block_size,
- sizeof(real) * 2 * control->block_size >>>
+ sizeof(real) * 2 * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad,
my_xcm[0], my_xcm[1], my_xcm[2], system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
k_compute_inertial_tensor_yz_zz <<< control->blocks, control->block_size,
- sizeof(real) * 2 * control->block_size >>>
+ sizeof(real) * 2 * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad,
my_xcm[0], my_xcm[1], my_xcm[2], system->n );
cudaDeviceSynchronize( );
@@ -677,11 +664,11 @@ static void Cuda_Compute_Inertial_Tensor( reax_system *system, control_params *c
/* reduction of block-level partial sums for inertial tensor */
k_compute_inertial_tensor_blocks <<< 1, control->blocks_pow_2,
sizeof(real) * 6 * control->blocks_pow_2 >>>
- ( spad, &spad[control->blocks_pow_2 * 6], control->blocks );
+ ( spad, &spad[6 * control->blocks], control->blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
- copy_host_device( t, &spad[6 * control->blocks_pow_2],
+ copy_host_device( t, &spad[6 * control->blocks],
sizeof(real) * 6, cudaMemcpyDeviceToHost,
"Cuda_Compute_Intertial_Tensor::t" );
}
@@ -712,26 +699,27 @@ extern "C" void Cuda_Compute_Kinetic_Energy( reax_system *system,
real *block_energy;
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
- sizeof(real) * (control->blocks_pow_2 + 1),
+ sizeof(real) * (control->blocks + 1),
"Cuda_Compute_Kinetic_Energy::workspace->scratch" );
block_energy = (real *) workspace->scratch;
- cuda_memset( block_energy, 0, sizeof(real) * (control->blocks_pow_2 + 1),
+ cuda_memset( block_energy, 0, sizeof(real) * (control->blocks + 1),
"Cuda_Compute_Kinetic_Energy::tmp" );
data->my_en.e_kin = 0.0;
k_compute_kinetic_energy <<< control->blocks, control->block_size,
- sizeof(real) * control->block_size >>>
+ sizeof(real) * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, block_energy, system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
/* note: above kernel sums the kinetic energy contribution within blocks,
* and this call finishes the global reduction across all blocks */
- Cuda_Reduction_Sum( block_energy, &block_energy[control->blocks_pow_2], control->blocks_pow_2 );
+ Cuda_Reduction_Sum( block_energy, &block_energy[control->blocks], control->blocks );
- copy_host_device( &data->my_en.e_kin, &block_energy[control->blocks_pow_2],
- sizeof(real), cudaMemcpyDeviceToHost, "Cuda_Compute_Kinetic_Energy::tmp" );
+ copy_host_device( &data->my_en.e_kin, &block_energy[control->blocks],
+ sizeof(real), cudaMemcpyDeviceToHost,
+ "Cuda_Compute_Kinetic_Energy::tmp" );
ret = MPI_Allreduce( &data->my_en.e_kin, &data->sys_en.e_kin,
1, MPI_DOUBLE, MPI_SUM, comm );
@@ -754,24 +742,23 @@ void Cuda_Compute_Total_Mass( reax_system *system, control_params *control,
real M_l, *spad_real;
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
- sizeof(real) * (control->blocks_pow_2 + 1),
+ sizeof(real) * (control->blocks + 1),
"Cuda_Compute_Total_Mass::workspace->scratch" );
spad_real = (real *) workspace->scratch;
- cuda_memset( spad_real, 0, sizeof(real) * (control->blocks_pow_2 + 1),
+ cuda_memset( spad_real, 0, sizeof(real) * (control->blocks + 1),
"Cuda_Compute_Total_Mass::spad_real" );
k_compute_total_mass <<< control->blocks, control->block_size,
- sizeof(real) * control->block_size >>>
+ sizeof(real) * (control->block_size / 32) >>>
( system->reax_param.d_sbp, system->d_my_atoms, spad_real, system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
/* note: above kernel sums the mass contribution within blocks,
* and this call finishes the global reduction across all blocks */
- Cuda_Reduction_Sum( spad_real, &spad_real[control->blocks_pow_2],
- control->blocks_pow_2 );
+ Cuda_Reduction_Sum( spad_real, &spad_real[control->blocks], control->blocks );
- copy_host_device( &M_l, &spad_real[control->blocks_pow_2], sizeof(real),
+ copy_host_device( &M_l, &spad_real[control->blocks], sizeof(real),
cudaMemcpyDeviceToHost, "total_mass:M_l" );
ret = MPI_Allreduce( &M_l, &data->M, 1, MPI_DOUBLE, MPI_SUM, comm );
@@ -916,20 +903,21 @@ void Cuda_Compute_Pressure( reax_system* system, control_params *control,
system->n );
k_reduction_rvec <<< control->blocks, control->block_size,
- sizeof(rvec) * control->block_size >>>
+ sizeof(rvec) * (control->block_size / 32) >>>
( rvec_spad, &rvec_spad[system->n], system->n );
cudaDeviceSynchronize( );
cudaCheckError( );
k_reduction_rvec <<< 1, control->blocks_pow_2,
- sizeof(rvec) * control->blocks_pow_2 >>>
+ sizeof(rvec) * (control->blocks_pow_2 / 32) >>>
( &rvec_spad[system->n], &rvec_spad[system->n + control->blocks],
control->blocks );
cudaDeviceSynchronize( );
cudaCheckError( );
- copy_host_device( &int_press, &rvec_spad[system->n + control->blocks], sizeof(rvec),
- cudaMemcpyDeviceToHost, "Cuda_Compute_Pressure::d_int_press" );
+ copy_host_device( &int_press, &rvec_spad[system->n + control->blocks],
+ sizeof(rvec), cudaMemcpyDeviceToHost,
+ "Cuda_Compute_Pressure::int_press" );
}
/* sum up internal and external pressure */
diff --git a/PG-PuReMD/src/cuda/cuda_torsion_angles.cu b/PG-PuReMD/src/cuda/cuda_torsion_angles.cu
index f7fdca090bd0b3e6bb30dadf7a3a2031dc009d25..e791194513d25293059f6c2769021734d3001de8 100644
--- a/PG-PuReMD/src/cuda/cuda_torsion_angles.cu
+++ b/PG-PuReMD/src/cuda/cuda_torsion_angles.cu
@@ -454,7 +454,7 @@ CUDA_GLOBAL void Cuda_Torsion_Angles_Part1( reax_atom *my_atoms, global_paramete
rvec_Scale( force, CEtors7 + CEconj4, p_ijk->dcos_dk );
atomic_rvecAdd( pbond_ij->ta_f, force );
rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
- rvec_Add( data_ext_press [j], ext_press );
+ rvec_Add( data_ext_press[j], ext_press );
rvec_ScaledAdd( workspace.f[j],
CEtors7 + CEconj4, p_ijk->dcos_dj );
@@ -471,18 +471,18 @@ CUDA_GLOBAL void Cuda_Torsion_Angles_Part1( reax_atom *my_atoms, global_paramete
rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dj );
atomic_rvecAdd( pbond_jk->ta_f, force );
rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
- rvec_Add( data_ext_press [j], ext_press );
+ rvec_Add( data_ext_press[j], ext_press );
rvec_Scale( force, CEtors8 + CEconj5, p_jkl->dcos_dk );
rvec_Add( pbond_kl->ta_f, force );
rvec_iMultiply( ext_press, rel_box_jl, force );
- rvec_Add( data_ext_press [j], ext_press );
+ rvec_Add( data_ext_press[j], ext_press );
/* dcos_omega */
rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_di );
atomic_rvecAdd( pbond_ij->ta_f, force );
rvec_iMultiply( ext_press, pbond_ij->rel_box, force );
- rvec_Add( data_ext_press [j], ext_press );
+ rvec_Add( data_ext_press[j], ext_press );
rvec_ScaledAdd( workspace.f[j],
CEtors9 + CEconj6, dcos_omega_dj );
@@ -490,12 +490,12 @@ CUDA_GLOBAL void Cuda_Torsion_Angles_Part1( reax_atom *my_atoms, global_paramete
rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dk );
rvec_Add( pbond_jk->ta_f, force );
rvec_iMultiply( ext_press, pbond_jk->rel_box, force );
- rvec_Add( data_ext_press [j], ext_press );
+ rvec_Add( data_ext_press[j], ext_press );
rvec_Scale( force, CEtors9 + CEconj6, dcos_omega_dl );
rvec_Add( pbond_kl->ta_f, force );
rvec_iMultiply( ext_press, rel_box_jl, force );
- rvec_Add( data_ext_press [j], ext_press );
+ rvec_Add( data_ext_press[j], ext_press );
}
#if defined(TEST_ENERGY)