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added acceleration of lj/smooth on gpu

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This commit is contained in:
Gurgen
2021-03-12 01:40:52 +03:00
parent e32d059d26
commit ca88f97a4b
5 changed files with 37 additions and 26 deletions
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10
lib/gpu/lal_lj_smooth.h
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@ -43,16 +43,16 @@ class LJSMOOTH : public BaseAtomic<numtyp, acctyp> {
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **host_ljsw0, double **host_ljsw1, double **host_ljsw2,
double **host_ljsw3, double **host_ljsw4,
double **cut_inner, double **cut_inner_sq);
/// Send updated coeffs from host to device (to be compatible with fix adapt)
void reinit(const int ntypes, double **host_cutsq,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **host_ljsw0, double **host_ljsw1, double **host_ljsw2,
double **host_ljsw3, double **host_ljsw4,
double **cut_inner, double **cut_inner_sq);
/// Clear all host and device data
@ -73,6 +73,8 @@ class LJSMOOTH : public BaseAtomic<numtyp, acctyp> {
UCL_D_Vec<numtyp4> lj3;
/// ljsw.x = ljsw1, ljsw.y = ljsw2, ljsw.z = ljsw3, ljsw.w = ljsw4
UCL_D_Vec<numtyp4> ljsw;
/// ljsw0
UCL_D_Vec<numtyp4> ljsw0;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;