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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13353 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-04-01 14:41:30 +00:00
parent dddce90b0c
commit d497d65930
11 changed files with 36 additions and 33 deletions
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8
src/compute_temp_sphere.cpp
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@ -125,7 +125,7 @@ void ComputeTempSphere::dof_compute()
int count,count_all;
adjust_dof_fix();
double natoms = group->count(igroup);
natoms_temp = group->count(igroup);
// 6 or 3 dof for extended/point particles for 3d
// 3 or 2 dof for extended/point particles for 2d
@ -166,7 +166,7 @@ void ComputeTempSphere::dof_compute()
// additional adjustments to dof
if (tempbias == 1) {
if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms;
if (mode == ALL) dof -= tbias->dof_remove(-1) * natoms_temp;
} else if (tempbias == 2) {
int *mask = atom->mask;
@ -206,8 +206,6 @@ void ComputeTempSphere::dof_compute()
}
dof -= extra_dof + fix_dof;
if (dof < 0.0 && natoms > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
@ -252,6 +250,8 @@ double ComputeTempSphere::compute_scalar()
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic || tempbias == 2) dof_compute();
if (dof < 0.0 && natoms_temp > 0.0)
error->all(FLERR,"Temperature compute degrees of freedom < 0");
scalar *= tfactor;
return scalar;
}