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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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This commit is contained in:
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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21
src/min.cpp
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@ -47,9 +47,6 @@
using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
/* ---------------------------------------------------------------------- */
Min::Min(LAMMPS *lmp) : Pointers(lmp)
@ -160,7 +157,7 @@ void Min::init()
if (neigh_every != 1 || neigh_delay != 0 || neigh_dist_check != 1) {
if (comm->me == 0)
error->warning("Resetting reneighboring criteria during minimization");
error->warning(FLERR,"Resetting reneighboring criteria during minimization");
}
neighbor->every = 1;
@ -191,7 +188,7 @@ void Min::setup()
// compute for potential energy
int id = modify->find_compute("thermo_pe");
if (id < 0) error->all("Minimization could not find thermo_pe compute");
if (id < 0) error->all(FLERR,"Minimization could not find thermo_pe compute");
pe_compute = modify->compute[id];
// style-specific setup does two tasks
@ -230,9 +227,9 @@ void Min::setup()
// remove these restriction eventually
if (nextra_global && searchflag == 0)
error->all("Cannot use a damped dynamics min style with fix box/relax");
error->all(FLERR,"Cannot use a damped dynamics min style with fix box/relax");
if (nextra_atom && searchflag == 0)
error->all("Cannot use a damped dynamics min style with per-atom DOF");
error->all(FLERR,"Cannot use a damped dynamics min style with per-atom DOF");
// atoms may have migrated in comm->exchange()
@ -584,21 +581,21 @@ int Min::request(Pair *pair, int peratom, double maxvalue)
void Min::modify_params(int narg, char **arg)
{
if (narg == 0) error->all("Illegal min_modify command");
if (narg == 0) error->all(FLERR,"Illegal min_modify command");
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"dmax") == 0) {
if (iarg+2 > narg) error->all("Illegal min_modify command");
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
dmax = atof(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
if (iarg+2 > narg) error->all("Illegal min_modify command");
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
else error->all("Illegal min_modify command");
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else error->all("Illegal min_modify command");
} else error->all(FLERR,"Illegal min_modify command");
}
}