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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_4xn
/
nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn.c
index 733ddedf03fa8683e2e1d32e59526cfbf46e6527..e440224f0f79811402d9691430cd390fef1ff20d 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn.c
@@
-47,8
+47,8
@@
#include "nbnxn_kernel_simd_4xn.h"
#define CALC_COUL_EWALD
-/* Use no LJ combination rule */
#define LJ_FORCE_SWITCH
+/* Use full LJ combination matrix */
#define CALC_ENERGIES
#define ENERGY_GROUPS