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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2625 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-03-05 21:21:18 +00:00
parent 9bcf02c6ca
commit 381f4f97b9
2 changed files with 10 additions and 8 deletions
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16
src/fix_box_relax.cpp
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@ -93,7 +93,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// process extra keywords // process extra keywords
allremap = 0; allremap = 0;
smax = 0.0001; vmax = 0.0001;
int iarg; int iarg;
if (press_couple == XYZ) iarg = 5; if (press_couple == XYZ) iarg = 5;
@ -106,9 +106,9 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 1; else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 1;
else error->all("Illegal fix box/relax command"); else error->all("Illegal fix box/relax command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"smax") == 0) { } else if (strcmp(arg[iarg],"vmax") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command"); if (iarg+2 > narg) error->all("Illegal fix box/relax command");
smax = atof(arg[iarg+1]); vmax = atof(arg[iarg+1]);
iarg += 2; iarg += 2;
} else error->all("Illegal fix box/relax command"); } else error->all("Illegal fix box/relax command");
} }
@ -136,6 +136,8 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
if (p_flag[2] && domain->zperiodic == 0) if (p_flag[2] && domain->zperiodic == 0)
error->all("Cannot use fix box/relax on a non-periodic dimension"); error->all("Cannot use fix box/relax on a non-periodic dimension");
if (vmax <= 0.0) error->all("Illegal fix box/relax command");
// create a new compute temp style // create a new compute temp style
// id = fix-ID + temp // id = fix-ID + temp
// compute group = all since pressure is always global (group all) // compute group = all since pressure is always global (group all)
@ -338,11 +340,11 @@ void FixBoxRelax::min_step(double alpha, double *fextra)
double FixBoxRelax::max_alpha(double *fextra) double FixBoxRelax::max_alpha(double *fextra)
{ {
double alpha = 0.0; double alpha = 0.0;
if (press_couple == XYZ) alpha = smax/fabs(fextra[0]); if (press_couple == XYZ) alpha = vmax/fabs(fextra[0]);
else { else {
alpha = smax/fabs(fextra[0]); alpha = vmax/fabs(fextra[0]);
alpha = MIN(alpha,smax/fabs(fextra[1])); alpha = MIN(alpha,vmax/fabs(fextra[1]));
alpha = MIN(alpha,smax/fabs(fextra[2])); alpha = MIN(alpha,vmax/fabs(fextra[2]));
} }
return alpha; return alpha;
} }

2
src/fix_box_relax.h
View File

@ -37,7 +37,7 @@ class FixBoxRelax : public Fix {
double p_target[3],p_current[3]; double p_target[3],p_current[3];
double dilation[3]; double dilation[3];
double volinit,xprdinit,yprdinit,zprdinit; double volinit,xprdinit,yprdinit,zprdinit;
double smax,pv2e,pflagsum; double vmax,pv2e,pflagsum;
double boxlo0[3],boxhi0[3]; // box bounds at start of line search double boxlo0[3],boxhi0[3]; // box bounds at start of line search
double s0[6]; // scale matrix in Voigt notation double s0[6]; // scale matrix in Voigt notation