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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4888 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-09-29 23:38:32 +00:00
parent 5af333b06e
commit 7e51f7cb0c
5 changed files with 9 additions and 8 deletions
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12
src/fix_nve.cpp
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@ -77,7 +77,7 @@ void FixNVE::initial_integrate(int vflag)
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
if (rmass) {
for (int i = 0; i < nlocal; i++) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
v[i][0] += dtfm * f[i][0];
@ -87,10 +87,9 @@ void FixNVE::initial_integrate(int vflag)
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
}
}
} else {
for (int i = 0; i < nlocal; i++) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]];
v[i][0] += dtfm * f[i][0];
@ -100,7 +99,6 @@ void FixNVE::initial_integrate(int vflag)
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
}
}
}
}
@ -122,24 +120,22 @@ void FixNVE::final_integrate()
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
if (rmass) {
for (int i = 0; i < nlocal; i++) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
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++) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtfm = dtf / mass[type[i]];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
}
}
}
}