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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8551 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-07 16:12:48 +00:00
parent 435a693fd8
commit be1e06897b
8 changed files with 81 additions and 23 deletions
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13
src/fix_nh.cpp
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@ -75,6 +75,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
eta_mass_flag = 1;
omega_mass_flag = 0;
etap_mass_flag = 0;
flipflag = 1;
// turn on tilt factor scaling, whenever applicable
@ -308,6 +309,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2;
} else if (strcmp(arg[iarg],"flip") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"yes") == 0) flipflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
fixedpoint[0] = atof(arg[iarg+1]);
@ -437,8 +444,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// reneighboring only forced if flips can occur due to shape changes
if (p_flag[3] || p_flag[4] || p_flag[5]) force_reneighbor = 1;
if (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0)
if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) force_reneighbor = 1;
if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0))
force_reneighbor = 1;
// convert input periods to frequencies
@ -2199,7 +2206,7 @@ void FixNH::pre_exchange()
double xprd = domain->xprd;
double yprd = domain->yprd;
// flip is triggered when tilt exceeds 0.5 by an amount DELTAFLIP
// flip is only triggered when tilt exceeds 0.5 by DELTAFLIP
// this avoids immediate re-flipping due to tilt oscillations
double xtiltmax = (0.5+DELTAFLIP)*xprd;