diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp index fb84e818e9..d0ae03401a 100644 --- a/src/AMOEBA/amoeba_multipole.cpp +++ b/src/AMOEBA/amoeba_multipole.cpp @@ -1036,7 +1036,7 @@ double PairAmoeba::final_accuracy_mpole() double lpr = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0); double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab); double spr = 2.0 *q2_over_sqrt * exp(-aeewald*aeewald*cutoff*cutoff); - double tpr = 0; //estimate_table_accuracy(q2_over_sqrt,spr); + double tpr = 0; double estimated_accuracy = sqrt(lpr*lpr + spr*spr + tpr*tpr); two_charge_force = force->qqr2e * diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 4fccd7c2b8..cad9e2b628 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -347,8 +347,6 @@ void PairAmoeba::compute(int eflag, int vflag) } } -// first_flag_compute = 0; - // ------------------------------------------------------------------- // end of one-time initializations // ------------------------------------------------------------------- @@ -984,10 +982,6 @@ void PairAmoeba::init_style() for (int i = 0; i < nlocal; i++) pval[i] = 0.0; } - // output FF settings to screen and logfile: - // delay until rpole are available for RMS force accuracy estimate - //if (first_flag && (comm->me == 0)) print_settings(); - // all done with one-time initializations first_flag = 0;