ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fixing typos

Browse Source
This commit is contained in:
Joel Clemmer
2020-11-22 20:01:14 -07:00
parent af11a54a27
commit 00a74558ff
9 changed files with 63 additions and 29 deletions
Download Patch File Download Diff File Expand all files Collapse all files

44
src/comm_brick.cpp
View File

@ -158,7 +158,7 @@ void CommBrick::setup()
// for multi:
// cutghostmulti = same as cutghost, only for each atom type
int i;
int i,j;
int ntypes = atom->ntypes;
double *prd,*sublo,*subhi;
@ -175,14 +175,23 @@ void CommBrick::setup()
if (mode == Comm::MULTI) {
if (multi2) {
// If using multi2 binlists, use the itype-itype interaction distance for communication
// If using multi2 binlists, communicate itype particles a distance
// equal to the max of itype-jtype interaction given smaller jtype particles
double **cutneighsq = neighbor->cutneighsq;
double *cuttypesq = neighbor->cuttypesq;
for (i = 1; i <= ntypes; i++) {
cut = 0.0;
if (cutusermulti) cut = cutusermulti[i];
cutghostmulti[i][0] = MAX(cut,sqrt(cutneighsq[i][i]));
cutghostmulti[i][1] = MAX(cut,sqrt(cutneighsq[i][i]));
cutghostmulti[i][2] = MAX(cut,sqrt(cutneighsq[i][i]));
if (cutusermulti) {
cutghostmulti[i][0] = cutusermulti[i];
cutghostmulti[i][1] = cutusermulti[i];
cutghostmulti[i][2] = cutusermulti[i];
}
for (j = 1; j <= ntypes; j++){
if(cuttypesq[j] > cuttypesq[i]) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
}
}
} else {
// If using a single binlist, use the max itype-jtype interaction distance for communication
@ -212,14 +221,27 @@ void CommBrick::setup()
if (mode == Comm::MULTI) {
if (multi2) {
// If using multi2 binlists, use the itype-itype interaction distance for communication
// If using multi2 binlists, communicate itype particles a distance
// equal to the max of itype-jtype interaction given smaller jtype particles
double **cutneighsq = neighbor->cutneighsq;
double *cuttypesq = neighbor->cuttypesq;
for (i = 1; i <= ntypes; i++) {
cut = 0.0;
if (cutusermulti) cut = cutusermulti[i];
cutghostmulti[i][0] = length0 * MAX(cut,sqrt(cutneighsq[i][i]));
cutghostmulti[i][1] = length1 * MAX(cut,sqrt(cutneighsq[i][i]));
cutghostmulti[i][2] = length2 * MAX(cut,sqrt(cutneighsq[i][i]));
if (cutusermulti) {
cutghostmulti[i][0] = cutusermulti[i];
cutghostmulti[i][1] = cutusermulti[i];
cutghostmulti[i][2] = cutusermulti[i];
}
for (j = 1; j <= ntypes; j++){
if(cuttypesq[j] > cuttypesq[i]) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
}
cutghostmulti[i][0] *= length0;
cutghostmulti[i][1] *= length1;
cutghostmulti[i][2] *= length2;
}
} else {
// If using a single binlist, use the max itype-jtype interaction distance for communication

19
src/comm_tiled.cpp
View File

@ -177,14 +177,23 @@ void CommTiled::setup()
if (mode == Comm::MULTI) {
double cut;
if (multi2) {
// If using multi2 binlists, use the itype-itype interaction distance for communication
// If using multi2 binlists, communicate itype particles a distance
// equal to the max of itype-jtype interaction given smaller jtype particles
double **cutneighsq = neighbor->cutneighsq;
double *cuttypesq = neighbor->cuttypesq;
for (i = 1; i <= ntypes; i++) {
cut = 0.0;
if (cutusermulti) cut = cutusermulti[i];
cutghostmulti[i][0] = MAX(cut,sqrt(cutneighsq[i][i]));
cutghostmulti[i][1] = MAX(cut,sqrt(cutneighsq[i][i]));
cutghostmulti[i][2] = MAX(cut,sqrt(cutneighsq[i][i]));
if (cutusermulti) {
cutghostmulti[i][0] = cutusermulti[i];
cutghostmulti[i][1] = cutusermulti[i];
cutghostmulti[i][2] = cutusermulti[i];
}
for (j = 1; j <= ntypes; j++){
if(cuttypesq[j] > cuttypesq[i]) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
}
}
} else {
// If using a single binlist, use the max itype-jtype interaction distance for communication

1
src/nstencil.cpp
View File

@ -324,6 +324,7 @@ void NStencil::create_setup()
stencil_multi2[i] = new int*[n+1]();
for (j = 1; j <= n; ++j) {
maxstencil_multi2[i][j] = 0;
nstencil_multi2[i][j] = 0;
}
}
}

2
src/nstencil_full_multi2_2d.cpp
View File

@ -85,7 +85,7 @@ void NStencilFullMulti22d::create()
mbinx = stencil_mbinx_multi2[itype][jtype];
mbiny = stencil_mbiny_multi2[itype][jtype];
bin_type = stencil_bin_type[i][j];
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cut[itype][jtype];

2
src/nstencil_full_multi2_3d.cpp
View File

@ -87,7 +87,7 @@ void NStencilFullMulti23d::create()
mbiny = stencil_mbiny_multi2[itype][jtype];
mbinz = stencil_mbinz_multi2[itype][jtype];
bin_type = stencil_bin_type[i][j];
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cut[itype][jtype];

8
src/nstencil_half_multi2_2d.cpp
View File

@ -71,7 +71,7 @@ void NStencilHalfMulti22d::set_stencil_properties()
void NStencilHalfMulti22d::create()
{
int itype, jtype, i, j, ns;
int itype, jtype, bin_type, i, j, ns;
int n = atom->ntypes;
double cutsq;
@ -88,19 +88,21 @@ void NStencilHalfMulti22d::create()
mbinx = stencil_mbinx_multi2[itype][jtype];
mbiny = stencil_mbiny_multi2[itype][jtype];
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cut[itype][jtype];
if (stencil_half[itype][jtype]) {
for (j = 0; j <= sy; j++)
for (i = -sx; i <= sx; i++)
if (j > 0 || (j == 0 && i > 0)) {
if (bin_distance(i,j,0) < cutsq)
if (bin_distance_multi2(i,j,0,bin_type) < cutsq)
stencil_multi2[itype][jtype][ns++] = j*mbinx + i;
}
} else {
for (j = -sy; j <= sy; j++)
for (i = -sx; i <= sx; i++)
if (bin_distance(i,j,0) < cutsq)
if (bin_distance_multi2(i,j,0,bin_type) < cutsq)
stencil_multi2[itype][jtype][ns++] = j*mbinx + i;
}

2
src/nstencil_half_multi2_2d_tri.cpp
View File

@ -88,7 +88,7 @@ void NStencilHalfMulti22dTri::create()
mbinx = stencil_mbinx_multi2[itype][jtype];
mbiny = stencil_mbiny_multi2[itype][jtype];
bin_type = stencil_bin_type[i][j];
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cut[itype][jtype];

2
src/nstencil_half_multi2_3d.cpp
View File

@ -90,7 +90,7 @@ void NStencilHalfMulti23d::create()
mbiny = stencil_mbiny_multi2[itype][jtype];
mbinz = stencil_mbinz_multi2[itype][jtype];
bin_type = stencil_bin_type[i][j];
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cut[itype][jtype];

2
src/nstencil_half_multi2_3d_tri.cpp
View File

@ -90,7 +90,7 @@ void NStencilHalfMulti23dTri::create()
mbiny = stencil_mbiny_multi2[itype][jtype];
mbinz = stencil_mbinz_multi2[itype][jtype];
bin_type = stencil_bin_type[i][j];
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cut[itype][jtype];