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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c
index 845bd4d8fd26b8f66006b12201f534ba7327fa2a..2276f91a5ce39c6937274a35fd80de3fd679b571 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.c
@@
-47,8
+47,8
@@
#include "nbnxn_kernel_simd_2xnn.h"
#define CALC_COUL_TAB
-/* Use no LJ combination rule */
#define LJ_FORCE_SWITCH
+/* Use full LJ combination matrix */
#define CALC_ENERGIES
#define ENERGY_GROUPS