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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1877 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-27 14:04:12 +00:00
parent 3f83ab0b76
commit a5764abfd2
1 changed files with 1 additions and 1 deletions
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2
src/fix_heat.cpp
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@ -75,7 +75,7 @@ void FixHeat::end_of_step()
group->vcm(igroup,masstotal,vcm); group->vcm(igroup,masstotal,vcm);
double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2]; double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];
double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal);
if (escale < 0.0) error->all("Illegal fix heat attempt"); if (escale < 0.0) error->all("Fix heat kinetic energy went negative");
double r = sqrt(escale); double r = sqrt(escale);
vsub[0] = (r-1.0) * vcm[0]; vsub[0] = (r-1.0) * vcm[0];