Unverified Commit 02b0fb45 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent bcf600d7

src/PERI/atom_vec_peri.cpp

+10 −1
Original line number Diff line number Diff line
@@ -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++];

src/atom_vec_ellipsoid.cpp

+10 −1
Original line number Diff line number Diff line
@@ -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 {

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