diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index b9af258ab6fefceaa4d27c91cf16728578e8df87..2a4cc4b70c3ea190640ceab346fe9e852db0c88d 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -141,6 +141,7 @@ void EwaldDisp::init() init_coeffs(); init_coeff_sums(); if (function[0]) qsum_qsq(); + else qsqsum = qsum = 0.0; natoms_original = atom->natoms; // turn off coulombic if no charge @@ -152,6 +153,7 @@ void EwaldDisp::init() } double bsbsum = 0.0; + M2 = 0.0; if (function[1]) bsbsum = sum[1].x2; if (function[2]) bsbsum = sum[2].x2; @@ -526,6 +528,7 @@ void EwaldDisp::init_coeff_sums() Sum sum_local[EWALD_MAX_NSUMS]; memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum)); + memset(sum, 0, EWALD_MAX_NSUMS*sizeof(Sum)); // now perform qsum and qsq via parent qsum_qsq()