From 3d95ec4b0ae46b8cab1590f30cf47ca4096b9065 Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Tue, 9 Aug 2022 19:19:48 +0200 Subject: [PATCH] Small fixes Signed-off-by: Rafael Ravedutti --- lammps/includes/atom.h | 40 ++++++++++++++++++++-------------------- lammps/main-stub.c | 8 -------- lammps/util.c | 2 +- 3 files changed, 21 insertions(+), 29 deletions(-) diff --git a/lammps/includes/atom.h b/lammps/includes/atom.h index 4136e24..7687c2c 100644 --- a/lammps/includes/atom.h +++ b/lammps/includes/atom.h @@ -76,27 +76,27 @@ extern int readAtom_in(Atom*, Parameter*); extern void growAtom(Atom*); #ifdef AOS -#define POS_DATA_LAYOUT "AoS" -#define atom_x(i) atom->x[(i) * 3 + 0] -#define atom_y(i) atom->x[(i) * 3 + 1] -#define atom_z(i) atom->x[(i) * 3 + 2] -#define atom_vx(i) atom->vx[(i) * 3 + 0] -#define atom_vy(i) atom->vx[(i) * 3 + 1] -#define atom_vz(i) atom->vx[(i) * 3 + 2] -#define atom_fx(i) atom->fx[(i) * 3 + 0] -#define atom_fy(i) atom->fx[(i) * 3 + 1] -#define atom_fz(i) atom->fx[(i) * 3 + 2] +# define POS_DATA_LAYOUT "AoS" +# define atom_x(i) atom->x[(i) * 3 + 0] +# define atom_y(i) atom->x[(i) * 3 + 1] +# define atom_z(i) atom->x[(i) * 3 + 2] +# define atom_vx(i) atom->vx[(i) * 3 + 0] +# define atom_vy(i) atom->vx[(i) * 3 + 1] +# define atom_vz(i) atom->vx[(i) * 3 + 2] +# define atom_fx(i) atom->fx[(i) * 3 + 0] +# define atom_fy(i) atom->fx[(i) * 3 + 1] +# define atom_fz(i) atom->fx[(i) * 3 + 2] #else -#define POS_DATA_LAYOUT "SoA" -#define atom_x(i) atom->x[i] -#define atom_y(i) atom->y[i] -#define atom_z(i) atom->z[i] -#define atom_vx(i) atom->vx[i] -#define atom_vy(i) atom->vy[i] -#define atom_vz(i) atom->vz[i] -#define atom_fx(i) atom->fx[i] -#define atom_fy(i) atom->fy[i] -#define atom_fz(i) atom->fz[i] +# define POS_DATA_LAYOUT "SoA" +# define atom_x(i) atom->x[i] +# define atom_y(i) atom->y[i] +# define atom_z(i) atom->z[i] +# define atom_vx(i) atom->vx[i] +# define atom_vy(i) atom->vy[i] +# define atom_vz(i) atom->vz[i] +# define atom_fx(i) atom->fx[i] +# define atom_fy(i) atom->fy[i] +# define atom_fz(i) atom->fz[i] #endif #endif diff --git a/lammps/main-stub.c b/lammps/main-stub.c index eb6aeee..0bffd3a 100644 --- a/lammps/main-stub.c +++ b/lammps/main-stub.c @@ -22,14 +22,6 @@ 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 - // Patterns #define P_SEQ 0 #define P_FIX 1 diff --git a/lammps/util.c b/lammps/util.c index 261c172..b327012 100644 --- a/lammps/util.c +++ b/lammps/util.c @@ -20,8 +20,8 @@ * with MD-Bench. If not, see . * ======================================================================================= */ +#include #include - #include /* Park/Miller RNG w/out MASKING, so as to be like f90s version */