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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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52
src/respa.cpp
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@ -45,16 +45,16 @@ using namespace LAMMPS_NS;
Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
{
if (narg < 1) error->all("Illegal run_style respa command");
if (narg < 1) error->all(FLERR,"Illegal run_style respa command");
nlevels = atoi(arg[0]);
if (nlevels < 1) error->all("Respa levels must be >= 1");
if (nlevels < 1) error->all(FLERR,"Respa levels must be >= 1");
if (narg < nlevels) error->all("Illegal run_style respa command");
if (narg < nlevels) error->all(FLERR,"Illegal run_style respa command");
loop = new int[nlevels];
for (int iarg = 1; iarg < nlevels; iarg++) {
loop[iarg-1] = atoi(arg[iarg]);
if (loop[iarg-1] <= 0) error->all("Illegal run_style respa command");
if (loop[iarg-1] <= 0) error->all(FLERR,"Illegal run_style respa command");
}
loop[nlevels-1] = 1;
@ -68,64 +68,64 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
int iarg = nlevels;
while (iarg < narg) {
if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_bond = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_angle = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_dihedral = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"improper") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_improper = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_pair = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"inner") == 0) {
if (iarg+4 > narg) error->all("Illegal run_style respa command");
if (iarg+4 > narg) error->all(FLERR,"Illegal run_style respa command");
level_inner = atoi(arg[iarg+1]) - 1;
cutoff[0] = atof(arg[iarg+2]);
cutoff[1] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"middle") == 0) {
if (iarg+4 > narg) error->all("Illegal run_style respa command");
if (iarg+4 > narg) error->all(FLERR,"Illegal run_style respa command");
level_middle = atoi(arg[iarg+1]) - 1;
cutoff[2] = atof(arg[iarg+2]);
cutoff[3] = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"outer") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_outer = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all("Illegal run_style respa command");
if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command");
level_kspace = atoi(arg[iarg+1]) - 1;
iarg += 2;
} else error->all("Illegal run_style respa command");
} else error->all(FLERR,"Illegal run_style respa command");
}
// cannot specify both pair and inner/middle/outer
if (level_pair >= 0 &&
(level_inner >= 0 || level_middle >= 0 || level_outer >= 0))
error->all("Cannot set both respa pair and inner/middle/outer");
error->all(FLERR,"Cannot set both respa pair and inner/middle/outer");
// if either inner and outer is specified, then both must be
if ((level_inner >= 0 && level_outer == -1) ||
(level_outer >= 0 && level_inner == -1))
error->all("Must set both respa inner and outer");
error->all(FLERR,"Must set both respa inner and outer");
// middle cannot be set without inner/outer
if (level_middle >= 0 && level_inner == -1)
error->all("Cannot set respa middle without inner/outer");
error->all(FLERR,"Cannot set respa middle without inner/outer");
// set defaults if user did not specify level
// bond to innermost level
@ -183,20 +183,20 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
if (level_angle < level_bond || level_dihedral < level_angle ||
level_improper < level_dihedral)
error->all("Invalid order of forces within respa levels");
error->all(FLERR,"Invalid order of forces within respa levels");
if (level_pair >= 0) {
if (level_pair < level_improper || level_kspace < level_pair)
error->all("Invalid order of forces within respa levels");
error->all(FLERR,"Invalid order of forces within respa levels");
}
if (level_pair == -1 && level_middle == -1) {
if (level_inner < level_improper || level_outer < level_inner ||
level_kspace != level_outer)
error->all("Invalid order of forces within respa levels");
error->all(FLERR,"Invalid order of forces within respa levels");
}
if (level_pair == -1 && level_middle >= 0) {
if (level_inner < level_improper || level_middle < level_inner ||
level_outer < level_inner || level_kspace != level_outer)
error->all("Invalid order of forces within respa levels");
error->all(FLERR,"Invalid order of forces within respa levels");
}
// warn if any levels are devoid of forces
@ -207,14 +207,14 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Integrate(lmp, narg, arg)
level_improper != i && level_pair != i && level_inner != i &&
level_middle != i && level_outer != i && level_kspace != i) flag = 1;
if (flag && comm->me == 0)
error->warning("One or more respa levels compute no forces");
error->warning(FLERR,"One or more respa levels compute no forces");
// check cutoff consistency if inner/middle/outer are enabled
if (level_inner >= 0 && cutoff[1] < cutoff[0])
error->all("Respa inner cutoffs are invalid");
error->all(FLERR,"Respa inner cutoffs are invalid");
if (level_middle >= 0 && (cutoff[3] < cutoff[2] || cutoff[2] < cutoff[1]))
error->all("Respa middle cutoffs are invalid");
error->all(FLERR,"Respa middle cutoffs are invalid");
// set outer pair of cutoffs to inner pair if middle is not enabled
@ -247,7 +247,7 @@ void Respa::init()
// warn if no fixes
if (modify->nfix == 0 && comm->me == 0)
error->warning("No fixes defined, atoms won't move");
error->warning(FLERR,"No fixes defined, atoms won't move");
// create fix needed for storing atom-based respa level forces
// will delete it at end of run
@ -267,7 +267,7 @@ void Respa::init()
if (level_inner >= 0)
if (force->pair && force->pair->respa_enable == 0)
error->all("Pair style does not support rRESPA inner/middle/outer");
error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer");
// virial_style = 1 (explicit) since never computed implicitly like Verlet