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Our BIBLE. Here you can check the sequence of function calls. loop over N timesteps: ev_set() fix->initial_integrate() fix->post_integrate() nflag = neighbor->decide() if nflag: fix->pre_exchange() domain->pbc() domain->reset_box() comm->setup() neighbor->setup_bins() comm->exchange() comm->borders() fix->pre_neighbor() neighbor->build() else comm->forward_comm() force_clear() fix->pre_force() pair->compute() bond->compute() angle->compute() dihedral->compute() improper->compute() kspace->compute() comm->reverse_comm() fix->post_force() fix->final_integrate() fix->end_of_step() if any output on this step: output->write()
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