Merge pull request #1783 from ares201005/fix_dynmat (00dfde29) · Commits · 郑智淋 / lammps

src/USER-PHONON/dynamical_matrix.cpp

+7 −0

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include "improper.h"
		#include "kspace.h"
		#include "update.h"
		#include "modify.h"
		#include "neighbor.h"
		#include "pair.h"
		#include "timer.h"
		@@ -385,6 +386,7 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
		void DynamicalMatrix::update_force()
		{
		force_clear();
		int n_post_force = modify->n_post_force;

		if (pair_compute_flag) {
		force->pair->compute(eflag,vflag);
		@@ -405,6 +407,11 @@ void DynamicalMatrix::update_force()
		comm->reverse_comm();
		timer->stamp(Timer::COMM);
		}

		// force modifications,
		if (n_post_force) modify->post_force(vflag);
		timer->stamp(Timer::MODIFY);

		++ update->nsteps;
		}