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multi-integrator version of adaptglok: semi-implicit Euler, Verlet and Leap Frog

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This commit is contained in:
Julien Guénolé
2017-07-12 21:58:23 +02:00
parent a0002432cf
commit 89c9c32c30
3 changed files with 150 additions and 26 deletions
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10
src/min.cpp
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@ -62,6 +62,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
alpha_shrink = 0.99;
tmax = 2.0;
tmin = 0.02;
integrator = 0;
elist_global = elist_atom = NULL;
vlist_global = vlist_atom = NULL;
@ -679,7 +680,14 @@ void Min::modify_params(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
tmin = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
} else if (strcmp(arg[iarg],"integrator") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"euler") == 0) integrator = 0;
else if (strcmp(arg[iarg+1],"verlet") == 0) integrator = 1;
else if (strcmp(arg[iarg+1],"leapfrog") == 0) integrator = 2;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"line") == 0) {
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;