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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
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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40
lib/gpu/lal_sw.h
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@ -37,14 +37,13 @@ class SW : public BaseThree<numtyp, acctyp> {
* - -3 if there is an out of memory error
* - -4 if the GPU library was not compiled for GPU
* - -5 Double precision is not supported on card **/
int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
const double cell_size, const double gpu_split, FILE *screen,
int* host_map, const int nelements, int*** host_elem2param, const int nparams,
const double* epsilon, const double* sigma,
const double* lambda, const double* gamma,
const double* costheta, const double* biga,
const double* bigb, const double* powerp,
const double* powerq, const double* cut, const double* cutsq);
int init(const int ntypes, const int nlocal, const int nall,
const int max_nbors, const double cell_size,
const double gpu_split, FILE *screen, double **ncutsq,
double **ncut, double **sigma, double **powerp, double **powerq,
double **sigma_gamma, double **c1, double **c2, double **c3,
double **c4, double **c5, double **c6, double ***lambda_epsilon,
double ***costheta, const int *map, int ***e2param);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
@ -64,22 +63,21 @@ class SW : public BaseThree<numtyp, acctyp> {
/// Number of atom types
int _lj_types;
/// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma
UCL_D_Vec<numtyp4> sw1;
/// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq
UCL_D_Vec<numtyp4> sw2;
/// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta
UCL_D_Vec<numtyp4> sw3;
UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map;
int _nparams,_nelements;
UCL_Texture sw1_tex, sw2_tex, sw3_tex;
UCL_D_Vec<numtyp> cutsq;
/// sw_pre.x = cut, sw_pre.y = sigma, sw_pre.z = powerp, sw_pre.w = powerq
UCL_D_Vec<numtyp4> sw_pre;
/// c_14.x = c1, c_14.y = c2, c_14.z = c3, c_14.w = c4
UCL_D_Vec<numtyp4> c_14;
/// c_56.x = c5, c_56.y = c6
UCL_D_Vec<numtyp2> c_56;
/// cut_sigma_gamma.x = cut, cut_sigma_gamma.y = sigma_gamma
UCL_D_Vec<numtyp2> cut_sigma_gamma;
/// sw_pre3.x = lambda_epsilon, sw_pre3.y = costheta
UCL_D_Vec<numtyp2> sw_pre3;
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);
};