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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c
index cd2046279dc366fc22550c5231591c1eba0db1a9..0d03367d1431b9aff94adc62111f931988a16cc6 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.c
@@
-47,6
+47,7
@@
#include "nbnxn_kernel_simd_2xnn.h"
#define CALC_COUL_RF
+#define LJ_CUT
#define LJ_COMB_GEOM
#define CALC_ENERGIES
#define ENERGY_GROUPS