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Updated error message in fix nvt/npt/nph

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8473 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2012-07-03 23:10:18 +00:00
parent c89a12ff71
commit 194d503cd3
2 changed files with 11 additions and 10 deletions
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15
src/fix_nh.cpp
View File

@ -197,34 +197,34 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
} else if (strcmp(arg[iarg],"yz") == 0) { } else if (strcmp(arg[iarg],"yz") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
scaleyz = 0;
p_start[3] = atof(arg[iarg+1]); p_start[3] = atof(arg[iarg+1]);
p_stop[3] = atof(arg[iarg+2]); p_stop[3] = atof(arg[iarg+2]);
p_period[3] = atof(arg[iarg+3]); p_period[3] = atof(arg[iarg+3]);
p_flag[3] = 1; p_flag[3] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
scaleyz = 0;
iarg += 4; iarg += 4;
if (dimension == 2) if (dimension == 2)
error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
} else if (strcmp(arg[iarg],"xz") == 0) { } else if (strcmp(arg[iarg],"xz") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
scalexz = 0;
p_start[4] = atof(arg[iarg+1]); p_start[4] = atof(arg[iarg+1]);
p_stop[4] = atof(arg[iarg+2]); p_stop[4] = atof(arg[iarg+2]);
p_period[4] = atof(arg[iarg+3]); p_period[4] = atof(arg[iarg+3]);
p_flag[4] = 1; p_flag[4] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
scalexz = 0;
iarg += 4; iarg += 4;
if (dimension == 2) if (dimension == 2)
error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
} else if (strcmp(arg[iarg],"xy") == 0) { } else if (strcmp(arg[iarg],"xy") == 0) {
scalexy = 0;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
p_start[5] = atof(arg[iarg+1]); p_start[5] = atof(arg[iarg+1]);
p_stop[5] = atof(arg[iarg+2]); p_stop[5] = atof(arg[iarg+2]);
p_period[5] = atof(arg[iarg+3]); p_period[5] = atof(arg[iarg+3]);
p_flag[5] = 1; p_flag[5] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
scalexy = 0;
iarg += 4; iarg += 4;
} else if (strcmp(arg[iarg],"couple") == 0) { } else if (strcmp(arg[iarg],"couple") == 0) {
@ -360,13 +360,13 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (scaleyz == 1 && domain->zperiodic == 0) if (scaleyz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix nvt/npt/nph " error->all(FLERR,"Cannot use fix nvt/npt/nph "
"with yz dynamics when z is non-periodic dimension"); "with yz scaling when z is non-periodic dimension");
if (scalexz == 1 && domain->zperiodic == 0) if (scalexz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix nvt/npt/nph " error->all(FLERR,"Cannot use fix nvt/npt/nph "
"with xz dynamics when z is non-periodic dimension"); "with xz scaling when z is non-periodic dimension");
if (scalexy == 1 && domain->yperiodic == 0) if (scalexy == 1 && domain->yperiodic == 0)
error->all(FLERR,"Cannot use fix nvt/npt/nph " error->all(FLERR,"Cannot use fix nvt/npt/nph "
"with xy dynamics when y is non-periodic dimension"); "with xy scaling when y is non-periodic dimension");
if (p_flag[3] && scaleyz == 1) if (p_flag[3] && scaleyz == 1)
error->all(FLERR,"Cannot use fix nvt/npt/nph with " error->all(FLERR,"Cannot use fix nvt/npt/nph with "
@ -438,7 +438,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// reneighboring only forced if flips will occur due to shape changes // reneighboring only forced if flips will occur due to shape changes
if (p_flag[3] || p_flag[4] || p_flag[5]) force_reneighbor = 1; if (p_flag[3] || p_flag[4] || p_flag[5]) force_reneighbor = 1;
if (scaleyz || scalexz || scalexy) force_reneighbor = 1; if (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0)
force_reneighbor = 1;
// convert input periods to frequencies // convert input periods to frequencies

6
src/fix_nh.h
View File

@ -174,15 +174,15 @@ When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified, dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic. then the y dimension must be periodic.
E: Cannot use fix nvt/npt/nph with yz dynamics when z is non-periodic dimension E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension
The 2nd dimension in the barostatted tilt factor must be periodic. The 2nd dimension in the barostatted tilt factor must be periodic.
E: Cannot use fix nvt/npt/nph with xz dynamics when z is non-periodic dimension E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension
The 2nd dimension in the barostatted tilt factor must be periodic. The 2nd dimension in the barostatted tilt factor must be periodic.
E: Cannot use fix nvt/npt/nph with xy dynamics when y is non-periodic dimension E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension
The 2nd dimension in the barostatted tilt factor must be periodic. The 2nd dimension in the barostatted tilt factor must be periodic.