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refactoring of neighbor history

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This commit is contained in:
Steve Plimpton
2017-10-10 16:53:51 -06:00
parent 93c9a92743
commit 01051e4cb1
26 changed files with 523 additions and 964 deletions
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14
src/verlet.cpp
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@ -90,10 +90,9 @@ void Verlet::setup(int flag)
if (comm->me == 0 && screen) {
fprintf(screen,"Setting up Verlet run ...\n");
if (flag) {
fprintf(screen," Unit style : %s\n", update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n",
update->ntimestep);
fprintf(screen," Time step : %g\n", update->dt);
fprintf(screen," Unit style : %s\n",update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n",update->ntimestep);
fprintf(screen," Time step : %g\n",update->dt);
timer->print_timeout(screen);
}
}
@ -122,6 +121,7 @@ void Verlet::setup(int flag)
domain->box_too_small_check();
modify->setup_pre_neighbor();
neighbor->build();
modify->setup_post_neighbor();
neighbor->ncalls = 0;
// compute all forces
@ -183,6 +183,7 @@ void Verlet::setup_minimal(int flag)
domain->box_too_small_check();
modify->setup_pre_neighbor();
neighbor->build();
modify->setup_post_neighbor();
neighbor->ncalls = 0;
}
@ -227,6 +228,7 @@ void Verlet::run(int n)
int n_post_integrate = modify->n_post_integrate;
int n_pre_exchange = modify->n_pre_exchange;
int n_pre_neighbor = modify->n_pre_neighbor;
int n_post_neighbor = modify->n_post_neighbor;
int n_pre_force = modify->n_pre_force;
int n_pre_reverse = modify->n_pre_reverse;
int n_post_force = modify->n_post_force;
@ -284,6 +286,10 @@ void Verlet::run(int n)
}
neighbor->build();
timer->stamp(Timer::NEIGH);
if (n_post_neighbor) {
modify->post_neighbor();
timer->stamp(Timer::MODIFY);
}
}
// force computations