single_enable and respa_enable may only be set if *all* styles support it. (fae96f07) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+7 −4

Original line number	Diff line number	Diff line
		@@ -369,8 +369,8 @@ void PairHybrid::flags()
		styles[m]->comm_reverse_off);
		}

		// single_enable = 1 if any sub-style is set
		// respa_enable = 1 if any sub-style is set
		// single_enable = 1 if all sub-styles are set
		// respa_enable = 1 if all sub-styles are set
		// manybody_flag = 1 if any sub-style is set
		// no_virial_fdotr_compute = 1 if any sub-style is set
		// ghostneigh = 1 if any sub-style is set
		@@ -380,9 +380,10 @@ void PairHybrid::flags()

		single_enable = 0;
		compute_flag = 0;
		respa_enable = 0;
		for (m = 0; m < nstyles; m++) {
		if (styles[m]->single_enable) single_enable = 1;
		if (styles[m]->respa_enable) respa_enable = 1;
		if (styles[m]->single_enable) ++single_enable;
		if (styles[m]->respa_enable) ++respa_enable;
		if (styles[m]->manybody_flag) manybody_flag = 1;
		if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1;
		if (styles[m]->ghostneigh) ghostneigh = 1;
		@@ -396,6 +397,8 @@ void PairHybrid::flags()
		if (styles[m]->compute_flag) compute_flag = 1;
		if (styles[m]->centroidstressflag & 4) centroidstressflag \|= 4;
		}
		single_enable = (single_enable == nstyles) ? 1 : 0;
		respa_enable = (respa_enable == nstyles) ? 1 : 0;
		init_svector();
		}