diff --git a/src/force/nep3.cu b/src/force/nep3.cu index 42b463f7f..3b8d1a10e 100644 --- a/src/force/nep3.cu +++ b/src/force/nep3.cu @@ -1044,7 +1044,7 @@ static __global__ void find_force_ZBL( float rc_outer = zbl.rc_outer; if (paramb.use_typewise_cutoff) { // zi and zj start from 1, so need to minus 1 here - rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer); + rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer); rc_inner = rc_outer * 0.5f; } find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp); diff --git a/src/force/nep3_multigpu.cu b/src/force/nep3_multigpu.cu index 35c583ac6..a5b8943da 100644 --- a/src/force/nep3_multigpu.cu +++ b/src/force/nep3_multigpu.cu @@ -1311,7 +1311,7 @@ static __global__ void find_force_ZBL( float rc_outer = zbl.rc_outer; if (paramb.use_typewise_cutoff) { // zi and zj start from 1, so need to minus 1 here - rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer); + rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer); rc_inner = rc_outer * 0.5f; } find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp); diff --git a/src/force/nep3_small_box.cuh b/src/force/nep3_small_box.cuh index bd9c32651..0bc7b4342 100644 --- a/src/force/nep3_small_box.cuh +++ b/src/force/nep3_small_box.cuh @@ -801,7 +801,7 @@ static __global__ void find_force_ZBL_small_box( float rc_outer = zbl.rc_outer; if (paramb.use_typewise_cutoff) { // zi and zj start from 1, so need to minus 1 here - rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer); + rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer); rc_inner = rc_outer * 0.5f; } find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp); diff --git a/src/main_nep/nep3.cu b/src/main_nep/nep3.cu index 02cbce4e9..b48c619fe 100644 --- a/src/main_nep/nep3.cu +++ b/src/main_nep/nep3.cu @@ -786,7 +786,7 @@ static __global__ void find_force_ZBL( float rc_outer = zbl.rc_outer; if (paramb.use_typewise_cutoff) { // zi and zj start from 1, so need to minus 1 here - rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer); + rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer); rc_inner = rc_outer * 0.5f; } find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);