Commit d496c0fd authored by sjplimp's avatar sjplimp Committed by GitHub
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Merge pull request #426 from dstelter92/master

fix for temper_grem exchange probability
parents 4a90bca7 5c39dfd7
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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;