ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Changed default tchain for FixNVTSllod

Browse Source 
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
Download Patch File Download Diff File Expand all files Collapse all files

6
src/fix_nh.cpp
View File

@ -69,6 +69,10 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
deviatoric_flag = 0;
nreset_h0 = 0;
// Used by FixNVTSllod to preserve non-default value
mtchain_default_flag = 1;
tstat_flag = 0;
double t_period = 0.0;
@ -220,6 +224,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
} else if (strcmp(arg[iarg],"tchain") == 0) {
if (iarg+2 > narg) error->all("Illegal fix nvt/npt/nph command");
mtchain = atoi(arg[iarg+1]);
// Used by FixNVTSllod to preserve non-default value
mtchain_default_flag = 0;
if (mtchain < 1) error->all("Illegal fix nvt/npt/nph command");
iarg += 2;
} else if (strcmp(arg[iarg],"pchain") == 0) {

1
src/fix_nh.h
View File

@ -73,6 +73,7 @@ class FixNH : public Fix {
double *eta_dotdot;
double *eta_mass;
int mtchain; // length of chain
int mtchain_default_flag; // 1 = mtchain is default
double *etap; // chain thermostat for barostat
double *etap_dot;

7
src/fix_nvt_sllod.cpp
View File

@ -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];