c c epilogue: 12-6 LF terms c do im_new = 1,icount j = cache_bckptr(im_new) dfee = cache_df(im_new) delx = cache_x(im_new) dely = cache_y(im_new) delz = cache_z(im_new) delr2inv = cache_r2(im_new) ic = ico(iaci+iac(j)) r6 = delr2inv*delr2inv*delr2inv #ifdef LES lfac=lesfac(lestmp+lestyp(j)) f6 = cn2(ic)*r6*lfac f12 = cn1(ic)*(r6*r6)*lfac #else f6 = cn2(ic)*r6 f12 = cn1(ic)*(r6*r6) #endif evdw = evdw + f12 - f6 df = dfee + (12.d0*f12 - 6.d0*f6)*delr2inv dfx = delx*df dfy = dely*df dfz = delz*df vxx = vxx - dfx*delx vxy = vxy - dfx*dely vxz = vxz - dfx*delz vyy = vyy - dfy*dely vyz = vyz - dfy*delz vzz = vzz - dfz*delz dumx = dumx + dfx dumy = dumy + dfy dumz = dumz + dfz frc(1,j) = frc(1,j) + dfx frc(2,j) = frc(2,j) + dfy frc(3,j) = frc(3,j) + dfz enddo