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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5217 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-11-05 15:57:43 +00:00
parent 236cf58328
commit b511a75575
5 changed files with 73 additions and 44 deletions
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30
src/min_fire.cpp
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@ -149,6 +149,7 @@ int MinFire::iterate(int maxiter)
// limit timestep so no particle moves further than dmax
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
@ -165,14 +166,27 @@ int MinFire::iterate(int maxiter)
double **x = atom->x;
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / mass[type[i]];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
if (rmass) {
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / rmass[i];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
}
} else {
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / mass[type[i]];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
}
}
eprevious = ecurrent;