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Changed default tchain for FixNVTSllod

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4566 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2010-08-23 15:14:16 +00:00
parent 0296aa9e57
commit 586440171a
3 changed files with 13 additions and 1 deletions
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7
src/fix_nvt_sllod.cpp
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@ -41,6 +41,11 @@ FixNVTSllod::FixNVTSllod(LAMMPS *lmp, int narg, char **arg) :
if (pstat_flag)
error->all("Pressure control can not be used with fix nvt/sllod");
// default values
if (mtchain_default_flag) mtchain = 1;
// create a new compute temp style
// id = fix-ID + temp
@ -110,10 +115,10 @@ void FixNVTSllod::nh_v_temp()
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
vdelu[0] = h_two[0]*v[i][0] + h_two[5]*v[i][1] + h_two[4]*v[i][2];
vdelu[1] = h_two[1]*v[i][1] + h_two[3]*v[i][2];
vdelu[2] = h_two[2]*v[i][2];
temperature->remove_bias(i,v[i]);
v[i][0] = v[i][0]*factor_eta - dthalf*vdelu[0];
v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1];
v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2];