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brucefan1983brucefan1983
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Merge pull request brucefan1983#1344 from brucefan1983/neighbor
update ref and else if
2 parents b842ad4 + 204a6cd commit 7382f48

5 files changed

Lines changed: 146 additions & 146 deletions

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‎src/force/dftd3.cu‎

Lines changed: 36 additions & 36 deletions
Original file line numberDiff line numberDiff line change
@@ -324,11 +324,11 @@ bool get_expanded_box(const double rc, const Box& box, DFTD3::ExpandedBox& ebox)
324324
}
325325

326326
static __device__ void apply_mic_small_box(
327-
const Box& box, const DFTD3::ExpandedBox& ebox, double& x12, double& y12, double& z12)
327+
const Box& box, const DFTD3::ExpandedBox& ebox, float& x12, float& y12, float& z12)
328328
{
329-
double sx12 = ebox.h[9] * x12 + ebox.h[10] * y12 + ebox.h[11] * z12;
330-
double sy12 = ebox.h[12] * x12 + ebox.h[13] * y12 + ebox.h[14] * z12;
331-
double sz12 = ebox.h[15] * x12 + ebox.h[16] * y12 + ebox.h[17] * z12;
329+
float sx12 = ebox.h[9] * x12 + ebox.h[10] * y12 + ebox.h[11] * z12;
330+
float sy12 = ebox.h[12] * x12 + ebox.h[13] * y12 + ebox.h[14] * z12;
331+
float sz12 = ebox.h[15] * x12 + ebox.h[16] * y12 + ebox.h[17] * z12;
332332
if (box.pbc_x == 1)
333333
sx12 -= nearbyint(sx12);
334334
if (box.pbc_y == 1)
@@ -362,9 +362,9 @@ static __global__ void find_neighbor_list_small_box(
362362
{
363363
int n1 = blockIdx.x * blockDim.x + threadIdx.x;
364364
if (n1 < N) {
365-
double x1 = g_x[n1];
366-
double y1 = g_y[n1];
367-
double z1 = g_z[n1];
365+
float x1 = g_x[n1];
366+
float y1 = g_y[n1];
367+
float z1 = g_z[n1];
368368
int count_radial = 0;
369369
int count_angular = 0;
370370
for (int n2 = 0; n2 < N; ++n2) {
@@ -375,30 +375,30 @@ static __global__ void find_neighbor_list_small_box(
375375
continue; // exclude self
376376
}
377377

378-
double delta[3];
378+
float delta[3];
379379
delta[0] = box.cpu_h[0] * ia + box.cpu_h[1] * ib + box.cpu_h[2] * ic;
380380
delta[1] = box.cpu_h[3] * ia + box.cpu_h[4] * ib + box.cpu_h[5] * ic;
381381
delta[2] = box.cpu_h[6] * ia + box.cpu_h[7] * ib + box.cpu_h[8] * ic;
382382

383-
double x12 = g_x[n2] + delta[0] - x1;
384-
double y12 = g_y[n2] + delta[1] - y1;
385-
double z12 = g_z[n2] + delta[2] - z1;
383+
float x12 = g_x[n2] + delta[0] - x1;
384+
float y12 = g_y[n2] + delta[1] - y1;
385+
float z12 = g_z[n2] + delta[2] - z1;
386386

387387
apply_mic_small_box(box, ebox, x12, y12, z12);
388388

389-
float distance_square = float(x12 * x12 + y12 * y12 + z12 * z12);
389+
float distance_square = x12 * x12 + y12 * y12 + z12 * z12;
390390
if (distance_square < rc_radial_sq) {
391391
g_NL_radial[count_radial * N + n1] = n2;
392-
g_x12_radial[count_radial * N + n1] = float(x12);
393-
g_y12_radial[count_radial * N + n1] = float(y12);
394-
g_z12_radial[count_radial * N + n1] = float(z12);
392+
g_x12_radial[count_radial * N + n1] = x12;
393+
g_y12_radial[count_radial * N + n1] = y12;
394+
g_z12_radial[count_radial * N + n1] = z12;
395395
count_radial++;
396396
}
397397
if (distance_square < rc_angular_sq) {
398398
g_NL_angular[count_angular * N + n1] = n2;
399-
g_x12_angular[count_angular * N + n1] = float(x12);
400-
g_y12_angular[count_angular * N + n1] = float(y12);
401-
g_z12_angular[count_angular * N + n1] = float(z12);
399+
g_x12_angular[count_angular * N + n1] = x12;
400+
g_y12_angular[count_angular * N + n1] = y12;
401+
g_z12_angular[count_angular * N + n1] = z12;
402402
count_angular++;
403403
}
404404
}
@@ -484,15 +484,15 @@ __device__ int find_neighbor_cell(
484484
int neighbor_cell = cell_id + zz * nx * ny + yy * nx + xx;
485485
if (cell_id_x + xx < 0)
486486
neighbor_cell += nx;
487-
if (cell_id_x + xx >= nx)
487+
else if (cell_id_x + xx >= nx)
488488
neighbor_cell -= nx;
489489
if (cell_id_y + yy < 0)
490490
neighbor_cell += ny * nx;
491-
if (cell_id_y + yy >= ny)
491+
else if (cell_id_y + yy >= ny)
492492
neighbor_cell -= ny * nx;
493493
if (cell_id_z + zz < 0)
494494
neighbor_cell += nz * ny * nx;
495-
if (cell_id_z + zz >= nz)
495+
else if (cell_id_z + zz >= nz)
496496
neighbor_cell -= nz * ny * nx;
497497

498498
return neighbor_cell;
@@ -547,11 +547,11 @@ __global__ void find_dftd3_coordination_number_large_box(
547547
if (n1 == n2) {
548548
continue;
549549
}
550-
double x12double = g_x[n2] - x1;
551-
double y12double = g_y[n2] - y1;
552-
double z12double = g_z[n2] - z1;
553-
apply_mic(box, x12double, y12double, z12double);
554-
float r12[3] = {float(x12double), float(y12double), float(z12double)};
550+
float x12 = g_x[n2] - x1;
551+
float y12 = g_y[n2] - y1;
552+
float z12 = g_z[n2] - z1;
553+
apply_mic(box, x12, y12, z12);
554+
float r12[3] = {x12, y12, z12};
555555
float d12_2 = r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2];
556556
if (d12_2 < rc * rc) {
557557
int atomic_number_2 = dftd3_para.atomic_number[g_type[n2]];
@@ -637,11 +637,11 @@ __global__ void find_dftd3_force_large_box(
637637
if (n1 == n2) {
638638
continue;
639639
}
640-
double x12double = g_x[n2] - x1;
641-
double y12double = g_y[n2] - y1;
642-
double z12double = g_z[n2] - z1;
643-
apply_mic(box, x12double, y12double, z12double);
644-
float r12[3] = {float(x12double), float(y12double), float(z12double)};
640+
float x12 = g_x[n2] - x1;
641+
float y12 = g_y[n2] - y1;
642+
float z12 = g_z[n2] - z1;
643+
apply_mic(box, x12, y12, z12);
644+
float r12[3] = {x12, y12, z12};
645645
float d12_2 = r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2];
646646
if (d12_2 < rc * rc) {
647647
int atomic_number_2 = dftd3_para.atomic_number[g_type[n2]];
@@ -805,11 +805,11 @@ __global__ void find_dftd3_force_extra_large_box(
805805
if (n1 == n2) {
806806
continue;
807807
}
808-
double x12double = g_x[n2] - x1;
809-
double y12double = g_y[n2] - y1;
810-
double z12double = g_z[n2] - z1;
811-
apply_mic(box, x12double, y12double, z12double);
812-
float r12[3] = {float(x12double), float(y12double), float(z12double)};
808+
float x12 = g_x[n2] - x1;
809+
float y12 = g_y[n2] - y1;
810+
float z12 = g_z[n2] - z1;
811+
apply_mic(box, x12, y12, z12);
812+
float r12[3] = {x12, y12, z12};
813813
float d12_2 = r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2];
814814
if (d12_2 < rc * rc) {
815815
int atomic_number_2 = dftd3_para.atomic_number[g_type[n2]];

‎src/force/nep.cu‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -464,15 +464,15 @@ static __global__ void find_neighbor_list_large_box(
464464
int neighbor_cell = cell_id + zz * nx * ny + yy * nx + xx;
465465
if (cell_id_x + xx < 0)
466466
neighbor_cell += nx;
467-
if (cell_id_x + xx >= nx)
467+
else if (cell_id_x + xx >= nx)
468468
neighbor_cell -= nx;
469469
if (cell_id_y + yy < 0)
470470
neighbor_cell += ny * nx;
471-
if (cell_id_y + yy >= ny)
471+
else if (cell_id_y + yy >= ny)
472472
neighbor_cell -= ny * nx;
473473
if (cell_id_z + zz < 0)
474474
neighbor_cell += nz * ny * nx;
475-
if (cell_id_z + zz >= nz)
475+
else if (cell_id_z + zz >= nz)
476476
neighbor_cell -= nz * ny * nx;
477477

478478
const int num_atoms_neighbor_cell = g_cell_count[neighbor_cell];

‎src/force/nep_charge.cu‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -446,15 +446,15 @@ static __global__ void find_neighbor_list_large_box(
446446
int neighbor_cell = cell_id + zz * nx * ny + yy * nx + xx;
447447
if (cell_id_x + xx < 0)
448448
neighbor_cell += nx;
449-
if (cell_id_x + xx >= nx)
449+
else if (cell_id_x + xx >= nx)
450450
neighbor_cell -= nx;
451451
if (cell_id_y + yy < 0)
452452
neighbor_cell += ny * nx;
453-
if (cell_id_y + yy >= ny)
453+
else if (cell_id_y + yy >= ny)
454454
neighbor_cell -= ny * nx;
455455
if (cell_id_z + zz < 0)
456456
neighbor_cell += nz * ny * nx;
457-
if (cell_id_z + zz >= nz)
457+
else if (cell_id_z + zz >= nz)
458458
neighbor_cell -= nz * ny * nx;
459459

460460
const int num_atoms_neighbor_cell = g_cell_count[neighbor_cell];

‎src/force/nep_multigpu.cu‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -733,15 +733,15 @@ static __global__ void find_neighbor_list_large_box(
733733
int zzz = zz;
734734
if (cell_id_x + xx < 0)
735735
xxx += nx;
736-
if (cell_id_x + xx >= nx)
736+
else if (cell_id_x + xx >= nx)
737737
xxx -= nx;
738738
if (cell_id_y + yy < 0)
739739
yyy += ny;
740-
if (cell_id_y + yy >= ny)
740+
else if (cell_id_y + yy >= ny)
741741
yyy -= ny;
742742
if (cell_id_z + zz < 0)
743743
zzz += nz;
744-
if (cell_id_z + zz >= nz)
744+
else if (cell_id_z + zz >= nz)
745745
zzz -= nz;
746746

747747
int neighbor_cell = cell_id;

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