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Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu pair style eam is used for only a subset of the pair types. eam being the first substyle works correctly, but otherwise will give incorrect forces

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Trung Nguyen
2021-03-02 12:57:32 -06:00
parent 0f63f07ce5
commit d5c3e1786a
9 changed files with 43 additions and 26 deletions
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6
lib/gpu/lal_eam.h
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@ -40,8 +40,8 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
* - -5 Double precision is not supported on card **/
int init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
int **host_type2z2r, int *host_type2frho, double ***host_rhor_spline,
double ***host_z2r_spline, double ***host_frho_spline, double rdr,
double rdrho, double rhomax, int nrhor, int nrho, int nz2r,
double ***host_z2r_spline, double ***host_frho_spline, double** host_cutsq,
double rdr, double rdrho, double rhomax, int nrhor, int nrho, int nz2r,
int nfrho, int nr, const int nlocal, const int nall,
const int max_nbors, const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen);
@ -112,6 +112,8 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
UCL_D_Vec<numtyp4> frho_spline1, frho_spline2;
UCL_D_Vec<numtyp4> rhor_spline1, rhor_spline2;
UCL_D_Vec<numtyp> cutsq;
numtyp _cutforcesq,_rdr,_rdrho, _rhomax;
int _nfrho,_nrhor,_nrho,_nz2r,_nr;