Merge branch 'release-2019' into master

[alexxy/gromacs.git] / src / gromacs / nbnxm / opencl / nbnxm_ocl_kernel_utils.clh

diff --git a/src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh b/src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
index 74fcc398ac8080973c369dd0727da5c987ff5fbb..c63c10d9571919fe14c3f15d12c9990d4eb6f1a3 100644 (file)
--- a/src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
+++ b/src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh
@@ -331,7 +331,7 @@ void calculate_force_switch_F(const cl_nbparam_params_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. */
@@ -363,7 +363,7 @@ void calculate_force_switch_F_E(const cl_nbparam_params_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;