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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-06-02 15:41:31 +00:00
parent c00c60c86d
commit b3132ab259
13 changed files with 134 additions and 81 deletions
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118
src/min.cpp
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@ -158,6 +158,8 @@ void Min::init()
neighbor->delay = 0;
neighbor->dist_check = 1;
niter = neval = 0;
// style-specific initialization
init_style();
@ -216,6 +218,10 @@ void Min::setup()
neighbor->build();
neighbor->ncalls = 0;
// atoms may have migrated in comm->exchange()
reset_vectors();
// compute all forces
ev_set(update->ntimestep);
@ -240,9 +246,15 @@ void Min::setup()
modify->setup(vflag);
output->setup(1);
// atoms may have migrated in comm->exchange()
// stats for Finish to print
reset_vectors();
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();
}
/* ----------------------------------------------------------------------
@ -270,6 +282,10 @@ void Min::setup_minimal(int flag)
neighbor->ncalls = 0;
}
// atoms may have migrated in comm->exchange()
reset_vectors();
// compute all forces
ev_set(update->ntimestep);
@ -293,30 +309,6 @@ void Min::setup_minimal(int flag)
modify->setup(vflag);
// atoms may have migrated in comm->exchange()
reset_vectors();
}
/* ----------------------------------------------------------------------
perform minimization, calling iterate() for nsteps
------------------------------------------------------------------------- */
void Min::run(int nsteps)
{
// possible stop conditions
char *stopstrings[] = {"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"};
// stats for Finish to print
ecurrent = pe_compute->compute_scalar();
@ -326,22 +318,49 @@ void Min::run(int nsteps)
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
}
/* ----------------------------------------------------------------------
perform minimization, calling iterate() for N steps
complete = 1 if caller wants to force N iterations (in every replica)
minimize command and PRD call with complete = 0
NEB calls with complete = 1
------------------------------------------------------------------------- */
void Min::run(int n, int complete)
{
// minimizer iterations
int stop_condition = iterate(nsteps);
stopstr = stopstrings[stop_condition];
int iter_start = niter;
stop_condition = iterate(n);
stopstr = stopstrings(stop_condition);
// account for early exit from iterate loop due to convergence
// set niter/nsteps for Finish stats to print
// if early exit from iterate loop and complete flag set
// perform remaining dummy iterations
if (stop_condition && complete) {
int ntimestep;
while (niter - iter_start < n) {
ntimestep = ++update->ntimestep;
niter++;
ecurrent = energy_force(0);
if (output->next == ntimestep) {
timer->stamp();
output->write(ntimestep);
timer->stamp(TIME_OUTPUT);
}
}
}
// if early exit from iterate loop and complete flag not set
// set update->nsteps to niter for Finish stats to print
// set output->next values to this timestep
// call engergy_force() to insure vflag is set when forces computed
// call energy_force() to insure vflag is set when forces computed
// output->write does final output for thermo, dump, restart files
// add ntimestep to all computes that store invocation times
// since are hardwireing call to thermo/dumps and computes may not be ready
// since are hardwiring call to thermo/dumps and computes may not be ready
if (niter < nsteps) {
niter++;
if (stop_condition && !complete) {
update->nsteps = niter;
if (update->restrict_output == 0) {
@ -356,18 +375,18 @@ void Min::run(int nsteps)
ecurrent = energy_force(0);
output->write(update->ntimestep);
}
// stats for Finish to print
efinal = ecurrent;
fnorm2_final = sqrt(fnorm_sqr());
fnorminf_final = fnorm_inf();
}
/* ---------------------------------------------------------------------- */
void Min::cleanup()
{
// stats for Finish to print
efinal = ecurrent;
fnorm2_final = sqrt(fnorm_sqr());
fnorminf_final = fnorm_inf();
// reset reneighboring criteria
neighbor->every = neigh_every;
@ -690,3 +709,22 @@ double Min::fnorm_inf()
return norm_inf;
}
/* ----------------------------------------------------------------------
possible stop conditions
------------------------------------------------------------------------- */
char *Min::stopstrings(int n)
{
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"};
return strings[n];
}