Merge branch 'release-2019' into master

[alexxy/gromacs.git] / src / gromacs / nbnxm / cuda / nbnxm_cuda_kernel_utils.cuh

diff --git a/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_utils.cuh b/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_utils.cuh
index 34b932394b97f81c62fa1710c6529d8729c7902a..758e5ec55d16c6ea3799dda3c8844016c03e6e5f 100644 (file)
--- a/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_utils.cuh
+++ b/src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_utils.cuh
@@ -112,7 +112,7 @@ void calculate_force_switch_F(const  cu_nbparam_t nbparam,
 
     *F_invr  +=
         -c6*(disp_shift_V2 + disp_shift_V3*r_switch)*r_switch*r_switch*inv_r +
-        c12*(-repu_shift_V2 + repu_shift_V3*r_switch)*r_switch*r_switch*inv_r;
+        c12*(repu_shift_V2 + repu_shift_V3*r_switch)*r_switch*r_switch*inv_r;
 }
 
 /*! Apply force switch, force-only version. */
@@ -144,7 +144,7 @@ void calculate_force_switch_F_E(const  cu_nbparam_t nbparam,
 
     *F_invr  +=
         -c6*(disp_shift_V2 + disp_shift_V3*r_switch)*r_switch*r_switch*inv_r +
-        c12*(-repu_shift_V2 + repu_shift_V3*r_switch)*r_switch*r_switch*inv_r;
+        c12*(repu_shift_V2 + repu_shift_V3*r_switch)*r_switch*r_switch*inv_r;
     *E_lj    +=
         c6*(disp_shift_F2 + disp_shift_F3*r_switch)*r_switch*r_switch*r_switch -
         c12*(repu_shift_F2 + repu_shift_F3*r_switch)*r_switch*r_switch*r_switch;