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Fixed treatment of DoF when streaming velocity not subtracted in some dimensions

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This commit is contained in:
Stephen Sanderson
2021-03-17 11:47:32 +10:00
parent 5e4dd5321c
commit b1b7f7a248
2 changed files with 11 additions and 3 deletions
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13
src/compute_temp_profile.cpp
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@ -118,6 +118,9 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
nbins = nbinx*nbiny*nbinz;
if (nbins <= 0) error->all(FLERR,"Illegal compute temp/profile command");
nconstraints = (xflag==0 ? 0 : 1) + (yflag==0 ? 0 : 1) + (zflag==0 ? 0 : 1);
nconstraints *= nbins;
memory->create(vbin,nbins,ncount,"temp/profile:vbin");
memory->create(binave,nbins,ncount,"temp/profile:binave");
@ -196,9 +199,10 @@ void ComputeTempProfile::dof_compute()
natoms_temp = group->count(igroup);
dof = domain->dimension * natoms_temp;
// subtract additional d*Nbins DOF, as in Evans and Morriss paper
// subtract additional Nbins DOF for each adjusted direction,
// as in Evans and Morriss paper
dof -= extra_dof + fix_dof + domain->dimension*nbins;
dof -= extra_dof + fix_dof + nconstraints;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
@ -342,7 +346,7 @@ void ComputeTempProfile::compute_array()
double dofbin, tfactorbin;
for (i = 0; i < nbins; i++) {
if (array[i][0] > 0.0) {
dofbin = nper*array[i][0] - domain->dimension;
dofbin = nper*array[i][0] - nconstraints/nbins;
if (dofbin > 0) tfactorbin = force->mvv2e / (dofbin * force->boltz);
else tfactorbin = 0.0;
array[i][1] = tfactorbin*tbinall[i];
@ -582,6 +586,9 @@ void ComputeTempProfile::bin_assign()
void ComputeTempProfile::reset_extra_dof() {
extra_dof = 0.0;
if (xflag == 0) extra_dof++;
if (yflag == 0) extra_dof++;
if (zflag == 0 && domain->dimension == 3) extra_dof++;
}
/* ---------------------------------------------------------------------- */