int moldyn_shutdown(t_moldyn *moldyn) {
+ printf("[moldyn] shutdown\n");
moldyn_log_shutdown(moldyn);
link_cell_shutdown(moldyn);
- moldyn_log_shutdown(moldyn);
rand_close(&(moldyn->random));
free(moldyn->atom);
int moldyn_log_shutdown(t_moldyn *moldyn) {
+ printf("[moldyn] log shutdown\n");
if(moldyn->efd) close(moldyn->efd);
if(moldyn->mfd) close(moldyn->mfd);
- if(moldyn->visual) visual_tini(moldyn->visual);
+ if(&(moldyn->vis)) visual_tini(&(moldyn->vis));
return 0;
}
/* calculate initial forces */
potential_force_calc(moldyn);
- /* accuracy check */
- ds=0.5*moldyn->tau_square*v3_norm(&(atom[0].f))/atom[0].mass;
- if(ds>moldyn->lc.
-
/* zero absolute time */
moldyn->time=0.0;