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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench

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This commit is contained in:
Jan Eitzinger
2022-03-10 16:30:40 +01:00
parent 6203cb12b6 cecb31d6a9
commit ba3a0524f6
36 changed files with 4143 additions and 174 deletions
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2
lammps/includes/atom.h
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@@ -42,6 +42,8 @@ typedef struct {
extern void initAtom(Atom*);
extern void createAtom(Atom*, Parameter*);
extern int readAtom(Atom*, Parameter*);
extern int readAtom_pdb(Atom*, Parameter*);
extern int readAtom_dmp(Atom*, Parameter*);
extern void growAtom(Atom*);
#ifdef AOS

1
lammps/includes/parameter.h
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@@ -45,6 +45,7 @@ typedef struct {
int halfneigh;
MD_FLOAT dt;
MD_FLOAT dtforce;
MD_FLOAT skin;
MD_FLOAT cutforce;
MD_FLOAT cutneigh;
int nx, ny, nz;

2
lammps/includes/stats.h
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@@ -28,6 +28,8 @@
typedef struct {
long long int total_force_neighs;
long long int total_force_iters;
long long int atoms_within_cutoff;
long long int atoms_outside_cutoff;
} Stats;
void initStats(Stats *s);