diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index bf52524567..1f1baa0280 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -134,6 +134,14 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp) id_pole = id_udalt = id_upalt = nullptr; + memset(special_hal, 0 , sizeof(special_hal)); + memset(special_repel, 0 , sizeof(special_repel)); + memset(special_disp, 0 , sizeof(special_disp)); + memset(special_mpole, 0 , sizeof(special_mpole)); + memset(special_polar_pscale, 0 , sizeof(special_polar_pscale)); + memset(special_polar_piscale, 0 , sizeof(special_polar_piscale)); + memset(special_polar_wscale, 0 , sizeof(special_polar_wscale)); + nualt = 0; first_flag = 1; first_flag_compute = 1; diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h index 84bc480062..ad80a74879 100644 --- a/src/AMOEBA/pair_amoeba.h +++ b/src/AMOEBA/pair_amoeba.h @@ -99,13 +99,13 @@ class PairAmoeba : public Pair { int poltyp; - double special_hal[5]; - double special_repel[5]; - double special_disp[5]; - double special_mpole[5]; - double special_polar_pscale[5]; - double special_polar_piscale[5]; - double special_polar_wscale[5]; + double special_hal[8]; + double special_repel[8]; + double special_disp[8]; + double special_mpole[8]; + double special_polar_pscale[8]; + double special_polar_piscale[8]; + double special_polar_wscale[8]; double polar_dscale, polar_uscale;