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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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68
src/min.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -167,11 +167,11 @@ void Min::init()
neigh_every = neighbor->every;
neigh_delay = neighbor->delay;
neigh_dist_check = neighbor->dist_check;
if (neigh_every != 1 || neigh_delay != 0 || neigh_dist_check != 1) {
if (comm->me == 0)
if (comm->me == 0)
error->warning(FLERR,
"Resetting reneighboring criteria during minimization");
"Resetting reneighboring criteria during minimization");
}
neighbor->every = 1;
@ -238,10 +238,10 @@ void Min::setup()
if (nextra_global && searchflag == 0)
error->all(FLERR,
"Cannot use a damped dynamics min style with fix box/relax");
"Cannot use a damped dynamics min style with fix box/relax");
if (nextra_atom && searchflag == 0)
error->all(FLERR,
"Cannot use a damped dynamics min style with per-atom DOF");
"Cannot use a damped dynamics min style with per-atom DOF");
// atoms may have migrated in comm->exchange()
@ -285,7 +285,7 @@ void Min::setup()
ecurrent = pe_compute->compute_scalar();
if (nextra_global) ecurrent += modify->min_energy(fextra);
if (output->thermo->normflag) ecurrent /= atom->natoms;
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
@ -357,7 +357,7 @@ void Min::setup_minimal(int flag)
ecurrent = pe_compute->compute_scalar();
if (nextra_global) ecurrent += modify->min_energy(fextra);
if (output->thermo->normflag) ecurrent /= atom->natoms;
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
@ -387,14 +387,14 @@ void Min::run(int n)
if (update->restrict_output == 0) {
for (int idump = 0; idump < output->ndump; idump++)
output->next_dump[idump] = update->ntimestep;
output->next_dump[idump] = update->ntimestep;
output->next_dump_any = update->ntimestep;
if (output->restart_flag) {
output->next_restart = update->ntimestep;
if (output->restart_every_single)
output->next_restart_single = update->ntimestep;
if (output->restart_every_double)
output->next_restart_double = update->ntimestep;
output->next_restart = update->ntimestep;
if (output->restart_every_single)
output->next_restart_single = update->ntimestep;
if (output->restart_every_double)
output->next_restart_double = update->ntimestep;
}
}
output->next_thermo = update->ntimestep;
@ -410,7 +410,7 @@ void Min::run(int n)
void Min::cleanup()
{
// stats for Finish to print
efinal = ecurrent;
fnorm2_final = sqrt(fnorm_sqr());
fnorminf_final = fnorm_inf();
@ -456,8 +456,8 @@ double Min::energy_force(int resetflag)
}
timer->stamp();
comm->exchange();
if (atom->sortfreq > 0 &&
update->ntimestep >= atom->nextsort) atom->sort();
if (atom->sortfreq > 0 &&
update->ntimestep >= atom->nextsort) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(TIME_COMM);
@ -565,14 +565,14 @@ int Min::request(Pair *pair, int peratom, double maxvalue)
{
int n = nextra_atom + 1;
xextra_atom = (double **) memory->srealloc(xextra_atom,n*sizeof(double *),
"min:xextra_atom");
"min:xextra_atom");
fextra_atom = (double **) memory->srealloc(fextra_atom,n*sizeof(double *),
"min:fextra_atom");
"min:fextra_atom");
memory->grow(extra_peratom,n,"min:extra_peratom");
memory->grow(extra_nlen,n,"min:extra_nlen");
memory->grow(extra_max,n,"min:extra_max");
requestor = (Pair **) memory->srealloc(requestor,n*sizeof(Pair *),
"min:requestor");
"min:requestor");
requestor[nextra_atom] = pair;
extra_peratom[nextra_atom] = peratom;
@ -712,7 +712,7 @@ double Min::fnorm_sqr()
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++)
local_norm2_sqr += fatom[i]*fatom[i];
local_norm2_sqr += fatom[i]*fatom[i];
}
}
@ -720,9 +720,9 @@ double Min::fnorm_sqr()
MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
if (nextra_global)
for (i = 0; i < nextra_global; i++)
for (i = 0; i < nextra_global; i++)
norm2_sqr += fextra[i]*fextra[i];
return norm2_sqr;
}
@ -743,7 +743,7 @@ double Min::fnorm_inf()
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++)
local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf);
local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf);
}
}
@ -751,7 +751,7 @@ double Min::fnorm_inf()
MPI_Allreduce(&local_norm_inf,&norm_inf,1,MPI_DOUBLE,MPI_MAX,world);
if (nextra_global)
for (i = 0; i < nextra_global; i++)
for (i = 0; i < nextra_global; i++)
norm_inf = MAX(fabs(fextra[i]),norm_inf);
return norm_inf;
@ -764,14 +764,14 @@ double Min::fnorm_inf()
char *Min::stopstrings(int n)
{
const char *strings[] = {"max iterations",
"max force evaluations",
"energy tolerance",
"force tolerance",
"search direction is not downhill",
"linesearch alpha is zero",
"forces are zero",
"quadratic factors are zero",
"trust region too small",
"HFTN minimizer error"};
"max force evaluations",
"energy tolerance",
"force tolerance",
"search direction is not downhill",
"linesearch alpha is zero",
"forces are zero",
"quadratic factors are zero",
"trust region too small",
"HFTN minimizer error"};
return (char *) strings[n];
}