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Feb2021 GPU Package Update - GPU Package Files

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Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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27
lib/gpu/lal_tersoff.h
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@ -59,41 +59,36 @@ class Tersoff : public BaseThree<numtyp, acctyp> {
// --------------------------- TYPE DATA --------------------------
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;
/// Number of atom types
int _lj_types;
int _ntypes;
/// ts1.x = lam1, ts1.y = lam2, ts1.z = lam3, ts1.w = powermint
/// ts1.x = lam3, ts1.y = powermint, ts1.z = c3, ts1.w = c4
UCL_D_Vec<numtyp4> ts1;
/// ts2.x = biga, ts2.y = bigb, ts2.z = bigr, ts2.w = bigd
/// ts2.x = biga, ts2.y = lam1, ts2.z = bigr, ts2.w = bigd
UCL_D_Vec<numtyp4> ts2;
/// ts3.x = c1, ts3.y = c2, ts3.z = c3, ts3.w = c4
UCL_D_Vec<numtyp4> ts3;
/// ts4.x = c, ts4.y = d, ts4.z = h, ts4.w = gamma
/// ts4.x = c*c, ts4.y = d*d, ts4.z = h, ts4.w = gamma
UCL_D_Vec<numtyp4> ts4;
/// ts5.x = beta, ts5.y = powern
/// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb
UCL_D_Vec<numtyp4> ts5;
UCL_D_Vec<numtyp> cutsq;
UCL_D_Vec<numtyp> cutsq_pair;
UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map;
int _nparams,_nelements;
/// Per-atom arrays:
/// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl,
/// zetaij.w = zetaij
UCL_D_Vec<acctyp4> _zetaij;
/// zetaij.x = force, zetaij.y = prefactor
UCL_D_Vec<acctyp2> _zetaij;
UCL_D_Vec<acctyp> _zetaij_eng;
UCL_Kernel k_zeta;
UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex;
numtyp _cutshortsq;
UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
private:
bool _allocated;
void loop(const bool _eflag, const bool _vflag, const int evatom);
int loop(const int eflag, const int vflag, const int evatom, bool &success);
};
}