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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_4xn
/
nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c
index 4ee1264925cc8741ede369c9ccbaf5aa04a5ce77..56b173331dd97ba557ad73e9cd180d03fa017089 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c
@@
-48,6
+48,7
@@
#define CALC_COUL_TAB
#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
+#define LJ_CUT
#define LJ_COMB_GEOM
#define CALC_ENERGIES
#define ENERGY_GROUPS