Teff and exchange bugfix, as per Greg Dignon to match python examples (5b842f00) · Commits · 郑智淋 / lammps

src/USER-MISC/temper_grem.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -283,8 +283,8 @@ void TemperGrem::command(int narg, char **arg)
		// compute weights
		volume = domain->xprd * domain->yprd * domain->zprd;
		enth = pe + (pressref * volume);
		weight = log(set_lambda[my_set_lambda] + (eta*(enth + h0)));
		weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth + h0)));
		weight = log(set_lambda[my_set_lambda] + (eta*(enth - h0)));
		weight_cross = log(set_lambda[partner_set_lambda] + (eta*(enth - h0)));

		if (me_universe > partner) {
		MPI_Send(&weight,1,MPI_DOUBLE,partner,0,universe->uworld);
		@@ -296,7 +296,7 @@ void TemperGrem::command(int narg, char **arg)
		}

		if (me_universe < partner) {
		boltz_factor = (weight - weight_partner + weight_cross - weight_cross_partner) *
		boltz_factor = (weight + weight_partner - weight_cross - weight_cross_partner) *
		(1 / (boltz * eta));
		if (boltz_factor >= 0.0) swap = 1;
		else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1;