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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11381 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-29 22:22:56 +00:00
parent 9fe494cc6a
commit 89a4708824
27 changed files with 208 additions and 598 deletions
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8
src/min_fire.cpp
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@ -86,7 +86,7 @@ int MinFire::iterate(int maxiter)
bigint ntimestep;
double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;
double scale1,scale2;
double dtvone,dtv,dtfm;
double dtvone,dtv,dtf,dtfm;
int flag,flagall;
alpha_final = 0.0;
@ -195,13 +195,15 @@ int MinFire::iterate(int maxiter)
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,universe->uworld);
}
dtf = dtv * force->ftm2v;
// Euler integration step
double **x = atom->x;
if (rmass) {
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / rmass[i];
dtfm = dtf / rmass[i];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
@ -211,7 +213,7 @@ int MinFire::iterate(int maxiter)
}
} else {
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / mass[type[i]];
dtfm = dtf / mass[type[i]];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];