moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Small fixes

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-08-09 19:19:48 +02:00
parent c18124b066
commit 3d95ec4b0a
3 changed files with 21 additions and 29 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
lammps/includes/atom.h
View File

@ -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

8
lammps/main-stub.c
View File

@ -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

2
lammps/util.c
View File

@ -20,8 +20,8 @@
* with MD-Bench. If not, see <https://www.gnu.org/licenses/>.
* =======================================================================================
*/
#include <stdlib.h>
#include <string.h>
#include <util.h>
/* Park/Miller RNG w/out MASKING, so as to be like f90s version */