ICODE-ADC/lammps
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New stopping criterion based on v.f number. Timestep reset moved to min.*

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This commit is contained in:
Julien Guénolé
2017-09-06 11:57:29 +02:00
parent a296c43d78
commit 00bbe7c612
4 changed files with 36 additions and 20 deletions
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16
src/min.cpp
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@ -65,6 +65,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
integrator = 0;
halfstepback_flag = 1;
delaystep_start_flag = 1;
max_vdotf_negatif = 2000;
relaxbox_mod = 1000000;
relaxbox_rate = 0.33;
relaxbox_flag = 0;
@ -190,6 +191,10 @@ void Min::init()
neighbor->dist_check = 1;
niter = neval = 0;
// store timestep size (important for variable timestep minimizer)
dtinit = update->dt;
}
/* ----------------------------------------------------------------------
@ -477,6 +482,10 @@ void Min::cleanup()
modify->delete_fix("MINIMIZE");
domain->box_too_small_check();
// reset timestep size (important for variable timestep minimizer)
update->dt = dtinit;
}
/* ----------------------------------------------------------------------
@ -699,6 +708,10 @@ void Min::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"no") == 0) delaystep_start_flag = 0;
else error->all(FLERR,"Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"vdfmax") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
max_vdotf_negatif = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"integrator") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
if (strcmp(arg[iarg+1],"eulerimplicit") == 0) integrator = 0;
@ -924,6 +937,7 @@ char *Min::stopstrings(int n)
"quadratic factors are zero",
"trust region too small",
"HFTN minimizer error",
"walltime limit reached"};
"walltime limit reached",
"max iterations with v.f negative"};
return (char *) strings[n];
}