we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if... (23b7adc9) · Commits · 郑智淋 / lammps

src/modify.cpp

+9 −0

Original line number	Diff line number	Diff line
		@@ -50,6 +50,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
		n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
		n_min_pre_exchange = n_min_pre_force = n_min_pre_reverse = 0;
		n_min_post_force = n_min_energy = 0;
		n_timeflag = -1;

		fix = NULL;
		fmask = NULL;
		@@ -1283,6 +1284,14 @@ void Modify::clearstep_compute()

		void Modify::addstep_compute(bigint newstep)
		{
		// If we are called before the first run init, n_timeflag is not yet
		// initialized, thus defer to addstep_compute_all() instead

		if (n_timeflag < 0) {
		addstep_compute_all(newstep);
		return;
		}

		for (int icompute = 0; icompute < n_timeflag; icompute++)
		if (compute[list_timeflag[icompute]]->invoked_flag)
		compute[list_timeflag[icompute]]->addstep(newstep);