diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 467a748d08..85e3da921b 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -138,13 +138,14 @@ void EwaldDisp::init() nsums += n[k]; } - if (!gewaldflag) g_ewald = 0.0; + if (!gewaldflag) g_ewald = g_ewald_6 = 1.0; pair->init(); // so B is defined init_coeffs(); init_coeff_sums(); if (function[0]) qsum_qsq(); else qsqsum = qsum = 0.0; natoms_original = atom->natoms; + if (!gewaldflag) g_ewald = g_ewald_6 = 0.0; // turn off coulombic if no charge @@ -218,8 +219,8 @@ void EwaldDisp::init() } if (!comm->me) { - if (screen) fprintf(screen, " G vector = %g\n", g_ewald); - if (logfile) fprintf(logfile, " G vector = %g\n", g_ewald); + if (screen) fprintf(screen, " G vector = %g, accuracy = %g\n", g_ewald,accuracy); + if (logfile) fprintf(logfile, " G vector = %g accuracy = %g\n", g_ewald,accuracy); } g_ewald_6 = g_ewald;