diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index fb1f6d8e3e..ed2b4765b2 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -231,7 +231,6 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) // only ever delete owned atom I, never J even if owned int *tag = atom->tag; - int *type = atom->type; int *mask = atom->mask; double **x = atom->x; int nall = atom->nlocal + atom->nghost; diff --git a/src/fix_msd.cpp b/src/fix_msd.cpp index 916fb57242..26ea6a5ed1 100644 --- a/src/fix_msd.cpp +++ b/src/fix_msd.cpp @@ -29,7 +29,7 @@ using namespace LAMMPS_NS; FixMSD::FixMSD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg != 5) error->all("Illegal fix msd command"); + if (narg != 5 && narg != 7) error->all("Illegal fix msd command"); nevery = atoi(arg[3]); if (nevery <= 0) error->all("Illegal fix msd command"); first = 1; @@ -51,6 +51,21 @@ FixMSD::FixMSD(LAMMPS *lmp, int narg, char **arg) : fprintf(fp,"# TimeStep x y z total\n"); } + // optional args + + comflag = 0; + + int iarg = 5; + while (iarg < narg) { + if (strcmp(arg[iarg],"com") == 0) { + if (iarg+2 > narg) error->all("Illegal fix msd command"); + if (strcmp(arg[iarg+1],"no") == 0) comflag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) comflag = 1; + else error->all("Illegal fix msd command"); + iarg += 2; + } else error->all("Illegal fix msd command"); + } + // perform initial allocation of atom-based array // register with Atom class @@ -59,16 +74,32 @@ FixMSD::FixMSD(LAMMPS *lmp, int narg, char **arg) : atom->add_callback(0); atom->add_callback(1); + // cm = original center of mass + + double cm[3]; + + if (comflag) { + masstotal = group->mass(igroup); + group->xcm(igroup,masstotal,cm); + } + // xoriginal = initial unwrapped positions of atoms - + // relative to center of mass if comflag is set + double **x = atom->x; int *mask = atom->mask; int *image = atom->image; int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) domain->unmap(x[i],image[i],xoriginal[i]); - else xoriginal[i][0] = xoriginal[i][1] = xoriginal[i][2] = 0.0; + if (mask[i] & groupbit) { + domain->unmap(x[i],image[i],xoriginal[i]); + if (comflag) { + xoriginal[i][0] -= cm[0]; + xoriginal[i][1] -= cm[1]; + xoriginal[i][2] -= cm[2]; + } + } else xoriginal[i][0] = xoriginal[i][1] = xoriginal[i][2] = 0.0; } // nmsd = # of atoms in group @@ -133,6 +164,15 @@ void FixMSD::setup(int vflag) void FixMSD::end_of_step() { + // cm = current center of mass + + double cm[3]; + + if (comflag) { + group->mass(igroup); + group->xcm(igroup,masstotal,cm); + } + double **x = atom->x; int *mask = atom->mask; int *image = atom->image; @@ -146,8 +186,9 @@ void FixMSD::end_of_step() double dx,dy,dz; double msd[4]; msd[0] = msd[1] = msd[2] = msd[3] = 0.0; - + // dx,dy,dz = displacement of atom from original position + // relative to center of mass if comflag is set // for triclinic, need to unwrap current atom coord via h matrix if (domain->triclinic == 0) { @@ -156,9 +197,15 @@ void FixMSD::end_of_step() xbox = (image[i] & 1023) - 512; ybox = (image[i] >> 10 & 1023) - 512; zbox = (image[i] >> 20) - 512; - dx = x[i][0] + xbox*xprd - xoriginal[i][0]; - dy = x[i][1] + ybox*yprd - xoriginal[i][1]; - dz = x[i][2] + zbox*zprd - xoriginal[i][2]; + if (comflag) { + dx = x[i][0] + xbox*xprd - cm[0] - xoriginal[i][0]; + dy = x[i][1] + ybox*yprd - cm[1] - xoriginal[i][1]; + dz = x[i][2] + zbox*zprd - cm[2] - xoriginal[i][2]; + } else { + dx = x[i][0] + xbox*xprd - xoriginal[i][0]; + dy = x[i][1] + ybox*yprd - xoriginal[i][1]; + dz = x[i][2] + zbox*zprd - xoriginal[i][2]; + } msd[0] += dx*dx; msd[1] += dy*dy; msd[2] += dz*dz; @@ -171,9 +218,16 @@ void FixMSD::end_of_step() xbox = (image[i] & 1023) - 512; ybox = (image[i] >> 10 & 1023) - 512; zbox = (image[i] >> 20) - 512; - dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; - dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; - dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; + if (comflag) { + dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - + cm[0] - xoriginal[i][0]; + dy = x[i][1] + h[1]*ybox + h[3]*zbox - cm[1] - xoriginal[i][1]; + dz = x[i][2] + h[2]*zbox - cm[2] - xoriginal[i][2]; + } else { + dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xoriginal[i][0]; + dy = x[i][1] + h[1]*ybox + h[3]*zbox - xoriginal[i][1]; + dz = x[i][2] + h[2]*zbox - xoriginal[i][2]; + } msd[0] += dx*dx; msd[1] += dy*dy; msd[2] += dz*dz; diff --git a/src/fix_msd.h b/src/fix_msd.h index 07e1817e93..23700f83d6 100644 --- a/src/fix_msd.h +++ b/src/fix_msd.h @@ -39,8 +39,10 @@ class FixMSD : public Fix { int maxsize_restart(); private: - int me,first; + int me,first,comflag; FILE *fp; + double masstotal; + int nmsd; // # of atoms in group double **xoriginal; // original coords of atoms };