diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 874cda718c..0fbd9cc9be 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -56,9 +56,7 @@ int LJTIP4PLongT::init(const int ntypes, double **host_cut_ljsq, const double host_cut_coulsq, const double host_cut_coulsqplus, double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same) { + const double g_ewald, int map_size, int max_same) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,lj_tip4p_long,"k_lj_tip4p_long"); @@ -119,21 +117,9 @@ int LJTIP4PLongT::init(const int ntypes, m.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); - // Allocate a host write buffer for data initialization - UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_READ_WRITE); this->tag.alloc(nall,*(this->ucl_device), UCL_READ_ONLY); - for(int i=0; itag, host_tag_write, nall, false); - - //if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); - this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_ONLY); - for(int i=0; iatom_sametag, host_tag_write, nall, false); - - host_tag_write.resize_ib(map_size); + this->atom_sametag.alloc(max_same, *(this->ucl_device), UCL_READ_ONLY); this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_ONLY); - for(int i=0; imap_array, host_tag_write, map_size, false); _allocated=true; this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+ @@ -267,8 +253,6 @@ void LJTIP4PLongT::copy_relations_data(int n, int* tag, int *map_array, this->map_array.resize_ib(map_size); for(int i=0; imap_array, host_tag_write, map_size, false); - - host_tag_write.clear(); } diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h index ccf507caa0..66d45f6b7a 100644 --- a/lib/gpu/lal_lj_tip4p_long.h +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -48,9 +48,7 @@ public: double **host_cut_ljsq, const double host_cut_coulsq, const double host_cut_coulsqplus, double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same); + const double g_ewald, int map_size,int max_same); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp index dc0623bf82..944a2f09af 100644 --- a/lib/gpu/lal_lj_tip4p_long_ext.cpp +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -37,9 +37,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_cut_ljsq, const double host_cut_coulsq, const double host_cut_coulsqplus, double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same) { + const double g_ewald, int map_size,int max_same) { LJTIP4PLMF.clear(); gpu_mode=LJTIP4PLMF.device->gpu_mode(); double gpu_split=LJTIP4PLMF.device->particle_split(); @@ -67,9 +65,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, tH, tO, alpha, qdist, nall, 300, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, - host_special_coul, qqrd2e, g_ewald, tag, - map_array, map_size, - sametag, max_same); + host_special_coul, qqrd2e, g_ewald, map_size, max_same); LJTIP4PLMF.device->world_barrier(); if (message) @@ -90,9 +86,8 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, tH, tO, alpha, qdist, nall, 300, maxspecial, cell_size, gpu_split, screen, host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, - host_special_coul, qqrd2e, g_ewald,tag, - map_array, map_size, - sametag, max_same); + host_special_coul, qqrd2e, + g_ewald, map_size, max_same); LJTIP4PLMF.device->gpu_barrier(); if (message) diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 3e20a28b75..266b64cb04 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -58,9 +58,8 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, const double cell_size, int &gpu_mode, FILE *screen, double **host_cut_ljsq, const double host_cut_coulsq, const double host_cut_coulsqplus, double *host_special_coul, - const double qqrd2e, const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same); + const double qqrd2e, const double g_ewald, + int map_size, int max_same); void ljtip4p_long_gpu_clear(); int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, @@ -227,9 +226,8 @@ void PairLJCutTIP4PLongGPU::init_style() cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq, cut_coulsqplus, force->special_coul, force->qqrd2e, - g_ewald, - atom->tag, atom->get_map_array(), atom->get_map_size(), - atom->sametag, atom->get_max_same()); + g_ewald, atom->get_map_size(), + atom->get_max_same()); GPU_EXTRA::check_flag(success,error,world); if (gpu_mode == GPU_FORCE) { int irequest = neighbor->request(this,instance_me);