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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c
index 0d768fb5c02b3b9caec3d501cd0fcc208a8074d0..a2e613257a5e0df7b011b01adacef1f8d971e821 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn.c
@@
-47,7
+47,8
@@
#include "nbnxn_kernel_simd_2xnn.h"
#define CALC_COUL_EWALD
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
#define CALC_ENERGIES
#define ENERGY_GROUPS