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Add first version of force calculation with cluster scheme

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-01-28 18:07:41 +01:00
parent eedcc97e4a
commit 6691803910
8 changed files with 85 additions and 85 deletions
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7
gromacs/includes/atom.h
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@@ -42,8 +42,9 @@ typedef struct {
int Nclusters, Nclusters_local, Nclusters_ghost, Nclusters_max;
MD_FLOAT *x, *y, *z;
MD_FLOAT *vx, *vy, *vz;
MD_FLOAT *fx, *fy, *fz;
MD_FLOAT *cl_x;
MD_FLOAT *cl_v;
MD_FLOAT *cl_f;
int *border_map;
int *type;
int ntypes;
@@ -61,7 +62,9 @@ extern int readAtom(Atom*, Parameter*);
extern void growAtom(Atom*);
extern void growClusters(Atom*);
#define cluster_ptr(ci) &(atom->cl_x[(ci) * CLUSTER_DIM_N * 3])
#define cluster_pos_ptr(ci) &(atom->cl_x[(ci) * CLUSTER_DIM_N * 3])
#define cluster_velocity_ptr(ci) &(atom->cl_v[(ci) * CLUSTER_DIM_N * 3])
#define cluster_force_ptr(ci) &(atom->cl_f[(ci) * CLUSTER_DIM_N * 3])
#ifdef AOS
#define POS_DATA_LAYOUT "AoS"