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fix cut/paste error

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This commit is contained in:
Steve Plimpton
2022-08-04 08:53:43 -06:00
parent 53f49a160f
commit 184f55b99f
1 changed files with 1 additions and 6 deletions
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7
src/fix_ave_chunk.cpp
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@ -632,12 +632,7 @@ void FixAveChunk::end_of_step()
if (which[m] == ArgInfo::V) attribute = atom->v; if (which[m] == ArgInfo::V) attribute = atom->v;
else attribute = atom->f; else attribute = atom->f;
for (i = 0; i < nlocalThe *temp* value means the temperature is computed for each chunk, by for (i = 0; i < nlocal; i++)
the formula KE = DOF/2 k T, where KE = total kinetic energy of the
chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees
of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
temperature.
; i++)
if (mask[i] & groupbit && ichunk[i] > 0) { if (mask[i] & groupbit && ichunk[i] > 0) {
index = ichunk[i]-1; index = ichunk[i]-1;
values_one[index][m] += attribute[i][j]; values_one[index][m] += attribute[i][j];