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Write LAMMPS kernel with SIMD intrinsics and implement AVX512 with double-precision functions

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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Rafael Ravedutti
2022-04-05 02:57:23 +02:00
parent af1756bfe4
commit ab2eb1ff50
6 changed files with 113 additions and 4 deletions
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11
lammps/main.c
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@@ -45,10 +45,19 @@
#define HLINE "----------------------------------------------------------------------------\n"
extern double computeForceLJFullNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJFullNeigh_plain_c(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJFullNeigh_simd(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJHalfNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceEam(Eam*, Parameter*, Atom*, Neighbor*, Stats*);
#ifdef USE_SIMD_KERNEL
# define KERNEL_NAME "SIMD"
# define computeForceLJFullNeigh computeForceLJFullNeigh_simd
#else
# define KERNEL_NAME "plain-C"
# define computeForceLJFullNeigh computeForceLJFullNeigh_plain_c
#endif
double setup(Parameter *param, Eam *eam, Atom *atom, Neighbor *neighbor, Stats *stats) {
if(param->force_field == FF_EAM) { initEam(eam, param); }
double S, E;