Pass forcerec arguments instead of forcerec to gmx_nb_free_energy_kernel

[alexxy/gromacs.git] / src / gromacs / nbnxm / kerneldispatch.cpp

diff --git a/src/gromacs/nbnxm/kerneldispatch.cpp b/src/gromacs/nbnxm/kerneldispatch.cpp
index 93e28f8487da8041679dc4c6578aee1544727626..fbd58b0af744de2aa01304a411a02cf805e50cdf 100644 (file)
--- a/src/gromacs/nbnxm/kerneldispatch.cpp
+++ b/src/gromacs/nbnxm/kerneldispatch.cpp
@@ -556,7 +556,13 @@ void nonbonded_verlet_t::dispatchFreeEnergyKernel(gmx::InteractionLocality
             gmx_nb_free_energy_kernel(*nbl_fep[th],
                                       coords,
                                       forceWithShiftForces,
-                                      fr,
+                                      fr.use_simd_kernels,
+                                      fr.ntype,
+                                      fr.rlist,
+                                      *fr.ic,
+                                      fr.shift_vec,
+                                      fr.nbfp,
+                                      fr.ljpme_c6grid,
                                       chargeA,
                                       chargeB,
                                       typeA,
@@ -617,7 +623,13 @@ void nonbonded_verlet_t::dispatchFreeEnergyKernel(gmx::InteractionLocality
                     gmx_nb_free_energy_kernel(*nbl_fep[th],
                                               coords,
                                               forceWithShiftForces,
-                                              fr,
+                                              fr.use_simd_kernels,
+                                              fr.ntype,
+                                              fr.rlist,
+                                              *fr.ic,
+                                              fr.shift_vec,
+                                              fr.nbfp,
+                                              fr.ljpme_c6grid,
                                               chargeA,
                                               chargeB,
                                               typeA,