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lammps
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include rmass[] in border communication. will otherwise trigger issues with fix shake.

This commit is contained in:
Axel Kohlmeyer 2019-07-17 16:34:43 -04:00
parent bcf600d781
commit 02b0fb454f
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 20 additions and 2 deletions
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11
src/PERI/atom_vec_peri.cpp
View File

@ -55,7 +55,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp)
comm_f_only = 1;
size_forward = 4;
size_reverse = 3;
size_border = 11;
size_border = 12;
size_velocity = 3;
size_data_atom = 7;
size_data_vel = 4;
@ -357,6 +357,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf,
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = vfrac[j];
buf[m++] = rmass[j];
buf[m++] = s0[j];
buf[m++] = x0[j][0];
buf[m++] = x0[j][1];
@ -381,6 +382,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf,
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = vfrac[j];
buf[m++] = rmass[j];
buf[m++] = s0[j];
buf[m++] = x0[j][0];
buf[m++] = x0[j][1];
@ -414,6 +416,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = vfrac[j];
buf[m++] = rmass[j];
buf[m++] = s0[j];
buf[m++] = x0[j][0];
buf[m++] = x0[j][1];
@ -442,6 +445,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = vfrac[j];
buf[m++] = rmass[j];
buf[m++] = s0[j];
buf[m++] = x0[j][0];
buf[m++] = x0[j][1];
@ -463,6 +467,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf,
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = vfrac[j];
buf[m++] = rmass[j];
buf[m++] = s0[j];
buf[m++] = x0[j][0];
buf[m++] = x0[j][1];
@ -497,6 +502,7 @@ int AtomVecPeri::pack_border_hybrid(int n, int *list, double *buf)
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = vfrac[j];
buf[m++] = rmass[j];
buf[m++] = s0[j];
buf[m++] = x0[j][0];
buf[m++] = x0[j][1];
@ -522,6 +528,7 @@ void AtomVecPeri::unpack_border(int n, int first, double *buf)
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
vfrac[i] = buf[m++];
rmass[i] = buf[m++];
s0[i] = buf[m++];
x0[i][0] = buf[m++];
x0[i][1] = buf[m++];
@ -551,6 +558,7 @@ void AtomVecPeri::unpack_border_vel(int n, int first, double *buf)
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
vfrac[i] = buf[m++];
rmass[i] = buf[m++];
s0[i] = buf[m++];
x0[i][0] = buf[m++];
x0[i][1] = buf[m++];
@ -576,6 +584,7 @@ int AtomVecPeri::unpack_border_hybrid(int n, int first, double *buf)
last = first + n;
for (i = first; i < last; i++) {
vfrac[i] = buf[m++];
rmass[i] = buf[m++];
s0[i] = buf[m++];
x0[i][0] = buf[m++];
x0[i][1] = buf[m++];

11
src/atom_vec_ellipsoid.cpp
View File

@ -41,7 +41,7 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
comm_x_only = comm_f_only = 0;
size_forward = 7;
size_reverse = 6;
size_border = 14;
size_border = 15;
size_velocity = 6;
size_data_atom = 7;
size_data_vel = 7;
@ -544,6 +544,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf,
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = rmass[j];
if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
else {
buf[m++] = ubuf(1).d;
@ -576,6 +577,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf,
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = rmass[j];
if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
else {
buf[m++] = ubuf(1).d;
@ -618,6 +620,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = rmass[j];
if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
else {
buf[m++] = ubuf(1).d;
@ -657,6 +660,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = rmass[j];
if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
else {
buf[m++] = ubuf(1).d;
@ -689,6 +693,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf,
buf[m++] = ubuf(tag[j]).d;
buf[m++] = ubuf(type[j]).d;
buf[m++] = ubuf(mask[j]).d;
buf[m++] = rmass[j];
if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
else {
buf[m++] = ubuf(1).d;
@ -735,6 +740,7 @@ int AtomVecEllipsoid::pack_border_hybrid(int n, int *list, double *buf)
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = rmass[j];
if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d;
else {
buf[m++] = ubuf(1).d;
@ -769,6 +775,7 @@ void AtomVecEllipsoid::unpack_border(int n, int first, double *buf)
tag[i] = (tagint) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
rmass[i] = buf[m++];
ellipsoid[i] = (int) ubuf(buf[m++]).i;
if (ellipsoid[i] == 0) ellipsoid[i] = -1;
else {
@ -812,6 +819,7 @@ void AtomVecEllipsoid::unpack_border_vel(int n, int first, double *buf)
tag[i] = (tagint) ubuf(buf[m++]).i;
type[i] = (int) ubuf(buf[m++]).i;
mask[i] = (int) ubuf(buf[m++]).i;
rmass[i] = buf[m++];
ellipsoid[i] = (int) ubuf(buf[m++]).i;
if (ellipsoid[i] == 0) ellipsoid[i] = -1;
else {
@ -854,6 +862,7 @@ int AtomVecEllipsoid::unpack_border_hybrid(int n, int first, double *buf)
m = 0;
last = first + n;
for (i = first; i < last; i++) {
rmass[i] = buf[m++];
ellipsoid[i] = (int) ubuf(buf[m++]).i;
if (ellipsoid[i] == 0) ellipsoid[i] = -1;
else {