From 64bdc59623640c8cc5f84cd1a3dfe29784d29919 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 10 Nov 2019 02:38:58 +0300 Subject: [PATCH] Implement GPU pair style lj/cut/tip4p/long/gpu Source code, Makefiles and Install for GPU-accelerated TIP4P pair style. It is implemented as a part of the standard GPU package. The style is compatible with the standard lj/cut/tip4p/long. Also, this commit modifies "atom.h" just to add a getter for variable 'max_same'. --- lib/gpu/Nvidia.makefile | 18 +- lib/gpu/Opencl.makefile | 15 +- lib/gpu/lal_lj_tip4p_long.cpp | 241 ++++++++++++ lib/gpu/lal_lj_tip4p_long.cu | 518 +++++++++++++++++++++++++ lib/gpu/lal_lj_tip4p_long.h | 95 +++++ lib/gpu/lal_lj_tip4p_long_ext.cpp | 135 +++++++ src/GPU/Install.sh | 2 + src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 234 +++++++++++ src/GPU/pair_lj_cut_tip4p_long_gpu.h | 32 ++ src/atom.h | 1 + 10 files changed, 1287 insertions(+), 4 deletions(-) create mode 100644 lib/gpu/lal_lj_tip4p_long.cpp create mode 100644 lib/gpu/lal_lj_tip4p_long.cu create mode 100644 lib/gpu/lal_lj_tip4p_long.h create mode 100644 lib/gpu/lal_lj_tip4p_long_ext.cpp create mode 100644 src/GPU/pair_lj_cut_tip4p_long_gpu.cpp create mode 100644 src/GPU/pair_lj_cut_tip4p_long_gpu.h diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile index 233f43380f..65dcae7bdb 100644 --- a/lib/gpu/Nvidia.makefile +++ b/lib/gpu/Nvidia.makefile @@ -82,7 +82,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \ $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \ $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \ - $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o + $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \ + $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \ @@ -143,7 +144,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h \ $(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs_cubin.h \ $(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs_cubin.h \ - $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h + $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h \ + $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long_cubin.h all: $(OBJ_DIR) $(GPU_LIB) $(EXECS) @@ -297,6 +299,18 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cubin.h $(OBJ_DI $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h $(CUDR) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/lj_tip4p_long.cubin: lal_lj_tip4p_long.cu lal_precision.h lal_preprocessor.h + $(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_tip4p_long.cu + +$(OBJ_DIR)/lj_tip4p_long_cubin.h: $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long.cubin + $(BIN2C) -c -n lj_tip4p_long $(OBJ_DIR)/lj_tip4p_long.cubin > $(OBJ_DIR)/lj_tip4p_long_cubin.h + +$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp $(OBJ_DIR)/lj_tip4p_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o + $(CUDR) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h + $(CUDR) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lj_coul.cubin: lal_lj_coul.cu lal_precision.h lal_preprocessor.h $(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_coul.cu diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index 86991a1e98..1b1932858b 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -71,7 +71,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \ $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \ $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \ - $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o + $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \ + $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \ @@ -102,7 +103,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \ $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/dipole_long_lj_cl.h \ $(OBJ_DIR)/lj_expand_coul_long_cl.h $(OBJ_DIR)/coul_long_cs_cl.h \ - $(OBJ_DIR)/born_coul_long_cs_cl.h $(OBJ_DIR)/born_coul_wolf_cs_cl.h + $(OBJ_DIR)/born_coul_long_cs_cl.h $(OBJ_DIR)/born_coul_wolf_cs_cl.h \ + $(OBJ_DIR)/lj_tip4p_long_cl.h OCL_EXECS = $(BIN_DIR)/ocl_get_devices @@ -202,6 +204,15 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cl.h $(OBJ_DIR) $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h $(OCL) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/lj_tip4p_long_cl.h: lal_lj_tip4p_long.cu $(PRE1_H) + $(BSH) ./geryon/file_to_cstr.sh lj_tip4p_long $(PRE1_H) lal_lj_tip4p_long.cu $(OBJ_DIR)/lj_tip4p_long_cl.h; + +$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp $(OBJ_DIR)/lj_tip4p_long_cl.h $(OBJ_DIR)/lj_tip4p_long_cl.h $(OBJ_DIR)/lal_base_atomic.o + $(OCL) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h + $(OCL) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lj_coul_cl.h: lal_lj_coul.cu $(PRE1_H) $(BSH) ./geryon/file_to_cstr.sh lj_coul $(PRE1_H) lal_lj_coul.cu $(OBJ_DIR)/lj_coul_cl.h; diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp new file mode 100644 index 0000000000..9714e9bf91 --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -0,0 +1,241 @@ +#if defined(USE_OPENCL) +#include "lj_tip4p_long_cl.h" +#elif defined(USE_CUDART) +const char *lj_tip4p=0; +#else +#include "lj_tip4p_long_cubin.h" +#endif + +#include "lal_lj_tip4p_long.h" +#include +using namespace LAMMPS_AL; +#define LJ_TIP4PLong_T LJ_TIP4PLong + +extern Device device; + +template +LJ_TIP4PLong::LJ_TIP4PLong(): BaseCharge(), _allocated(false) { +} + +template +LJ_TIP4PLong::~LJ_TIP4PLong() { + clear(); +} + +template +int LJ_TIP4PLong::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int LJ_TIP4PLong::init(const int ntypes, + double **host_cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, + double **host_lj4, double **host_offset, + double *host_special_lj, const int nlocal, + const int tH, const int tO, + const double a, const double qd, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, 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) { + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, + _screen,lj_tip4p_long,"k_lj_tip4p_long"); + if (success!=0) + return success; + k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib"); + + TypeH = tH; + TypeO = tO; + alpha = a; + qdist = qd; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; +// int max_shared_types=this->device->max_shared_types(); +// if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { +// lj_types=max_shared_types; +// shared_types=true; +// } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2, + host_cut_ljsq); + + lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4, + host_offset); + + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq); + + sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY); + for (int i=0; i<4; i++) { + host_write[i]=host_special_lj[i]; + host_write[i+4]=host_special_coul[i]; + } + ucl_copy(sp_lj,host_write,8,false); + + force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE); + + _qqrd2e=qqrd2e; + _g_ewald=g_ewald; + cut_coulsq = host_cut_coulsq; + cut_coulsqplus = host_cut_coulsqplus; + + hneight.alloc(nall*4,*(this->ucl_device), UCL_READ_WRITE); + 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_WRITE_ONLY); + this->tag.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); + 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_WRITE); + for(int i=0; iatom_sametag, host_tag_write, nall, false); + + if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); + this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_WRITE); + 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()+ + sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+ + this->tag.row_bytes()+this->atom_sametag.row_bytes() + + this->map_array.row_bytes(); + return 0; +} + + +template +void LJ_TIP4PLong::clear() { + if (!_allocated) + return; + _allocated=false; + + lj1.clear(); + lj3.clear(); + sp_lj.clear(); + cutsq.clear(); + hneight.clear(); + m.clear(); + tag.clear(); + atom_sametag.clear(); + map_array.clear(); + ansO.clear(); + force_comp.clear(); + + k_pair_distrib.clear(); + + this->clear_atomic(); +} + +template +double LJ_TIP4PLong::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(LJ_TIP4PLong); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int eflag, vflag; + if (_eflag) + eflag=1; + else + eflag=0; + + if (_vflag) + vflag=1; + else + vflag=0; + + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + + this->k_pair.set_size(GX,BX); + if (vflag){ + this->ansO.resize(ainum*3); + } else { + this->ansO.resize(ainum); + } + this->ansO.zero(); + this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, + &cut_coulsq, &cut_coulsqplus, &tag, &map_array, + &atom_sametag, &this->ansO); + GX=static_cast(ceil(static_cast(this->ans->inum())/BX)); + this->k_pair_distrib.set_size(GX,BX); + this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &this->ansO); + this->time_pair.stop(); +} + + +template +void LJ_TIP4PLong::copy_relations_data(int **hn, double **newsite, int n, + int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago){ + int nall = n; + const int hn_sz = n*4; // matrix size = col size * col number + if(hn_sz > hneight.cols()){ + hneight.resize(hn_sz+1); + } + if (ago == 0) + hneight.zero(); + if(n > m.cols()){ + m.resize(n+1); + } + m.zero(); + + UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); + if(this->tag.cols() < nall) this->tag.resize(nall); + for(int i=0; itag, host_tag_write, nall, false); + + if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); + if(this->atom_sametag.cols() < nall) this->atom_sametag.resize(nall); + for(int i=0; iatom_sametag, host_tag_write, nall, false); + + if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); + if(this->map_array.cols() < map_size) this->map_array.resize(map_size); + for(int i=0; imap_array, host_tag_write, map_size, false); + + host_tag_write.clear(); +} + +template class LJ_TIP4PLong; diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu new file mode 100644 index 0000000000..7c6cec4473 --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -0,0 +1,518 @@ +#ifdef NV_KERNEL + +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +texture pos_tex; +texture q_tex; +#else +texture pos_tex; +texture q_tex; +#endif + +#else +#define pos_tex x_ +#define q_tex q_ +#endif + +ucl_inline int atom_mapping(const __global int *map, int glob){ + return map[glob]; +} + +ucl_inline int closest_image(int i, int j, const __global int* sametag, + const __global numtyp4 *restrict x_) +{ + if (j < 0) return j; + + numtyp4 xi; fetch4(xi,i,pos_tex); // = x[i]; + numtyp4 xj; fetch4(xj,j,pos_tex); + + int closest = j; + numtyp delx = xi.x - xj.x; + numtyp dely = xi.y - xj.y; + numtyp delz = xi.z - xj.z; + numtyp rsqmin = delx*delx + dely*dely + delz*delz; + numtyp rsq; + + while (sametag[j] >= 0) { + j = sametag[j]; + fetch4(xj,j,pos_tex); + delx = xi.x - xj.x; + dely = xi.y - xj.y; + delz = xi.z - xj.z; + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < rsqmin) { + rsqmin = rsq; + closest = j; + } + } + + return closest; +} + +ucl_inline void compute_newsite(int iO, int iH1, int iH2, + __global numtyp4 *xM, + numtyp alpha, const __global numtyp4 *restrict x_){ + numtyp4 xO; fetch4(xO,iO,pos_tex); + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + + numtyp delx1 = xH1.x - xO.x; + numtyp dely1 = xH1.y - xO.y; + numtyp delz1 = xH1.z - xO.z; + + numtyp delx2 = xH2.x - xO.x; + numtyp dely2 = xH2.y - xO.y; + numtyp delz2 = xH2.z - xO.z; + + numtyp ap = alpha * (numtyp)0.5; + + (*xM).x = xO.x + ap * (delx1 + delx2); + (*xM).y = xO.y + ap * (dely1 + dely2); + (*xM).z = xO.z + ap * (delz1 + delz2); +} + +__kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid; + + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + + if (i 0) { + vM = ansO[inum +iO]; + engv[inum*2 + i] += vM.x * (acctyp)0.5 * alpha; + engv[inum*3 + i] += vM.y * (acctyp)0.5 * alpha; + engv[inum*4 + i] += vM.z * (acctyp)0.5 * alpha; + vM = ansO[inum*2+iO]; + engv[inum*5 + i] += vM.x * (acctyp)0.5 * alpha; + engv[inum*6 + i] += vM.y * (acctyp)0.5 * alpha; + engv[inum*7 + i] += vM.z * (acctyp)0.5 * alpha; + } + } + } else { + fM = ansO[i]; + int iH1 = hneigh[i*4 ]; + int iH2 = hneigh[i*4+1]; + f.x += fM.x * (acctyp)(1 - alpha); + f.y += fM.y * (acctyp)(1 - alpha); + f.z += fM.z * (acctyp)(1 - alpha); + if (eflag > 0) { + eM = engv[i+inum]; + engv[inum+i] = eM*(acctyp)(1 - alpha); + if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha; + if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha; + } + if (vflag > 0) { + vM = ansO[inum + i]; + engv[inum*2 + i] += vM.x * (acctyp)(1 - alpha); + engv[inum*3 + i] += vM.y * (acctyp)(1 - alpha); + engv[inum*4 + i] += vM.z * (acctyp)(1 - alpha); + vM = ansO[inum*2 + i]; + engv[inum*5 + i] += vM.x * (acctyp)(1 - alpha); + engv[inum*6 + i] += vM.y * (acctyp)(1 - alpha); + engv[inum*7 + i] += vM.z * (acctyp)(1 - alpha); + } + } + acctyp4 old=ans[i]; + old.x+=f.x; + old.y+=f.y; + old.z+=f.z; + ans[i]=old; + } // if ii +} + +__kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict lj1, + const __global numtyp4 *restrict lj3, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, + const __global numtyp *restrict cutsq, + const numtyp qqrd2e, const numtyp g_ewald, + const numtyp cut_coulsq, const numtyp cut_coulsqplus, + const __global int *restrict tag, const __global int *restrict map, + const __global int *restrict sametag, __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + acctyp energy = (acctyp)0; + acctyp e_coul = (acctyp)0; + acctyp4 f, fO; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; + acctyp virial[6],vO[6]; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } + + if (ii= inum) { + non_local_oxy = 1; + if(m[iO].w == 0) { + compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); + numtyp qO; fetch(qO,iO,q_tex); + m[iO].w = qO; + } + } + } + + for ( ; nbor0) { + numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); + energy += factor_lj * (e - lj3[mtype].z); + } + if (vflag>0) { + virial[0] += delx*delx*forcelj; + virial[1] += dely*dely*forcelj; + virial[2] += delz*delz*forcelj; + virial[3] += delx*dely*forcelj; + virial[4] += delx*delz*forcelj; + virial[5] += dely*delz*forcelj; + } + } // if LJ + + if (rsq < cut_coulsqplus) { //cut_coulsqplus + int jH1, jH2, jO; + numtyp qj; fetch(qj,j,q_tex); + numtyp4 x2 = jx; + if(itype == typeO || jtype == typeO) { + if (jtype == typeO) { + jO = j; + if (hneigh[j*4+2] != -1) { + jH1 = atom_mapping(map,tag[j] + 1); + jH2 = atom_mapping(map,tag[j] + 2); + // set iH1,iH2 to closest image to O + jH1 = closest_image(j, jH1, sametag, x_); + jH2 = closest_image(j, jH2, sametag, x_); + hneigh[j*4 ] = jH1; + hneigh[j*4+1] = jH2; + hneigh[j*4+2] = -1; + hneigh[jH1*4 ] = j; + hneigh[jH1*4+1] += -1; + hneigh[jH1*4+2] = -1; + hneigh[jH2*4 ] = j; + hneigh[jH2*4+1] += -1; + hneigh[jH2*4+2] = -1; + } else { + jH1 = hneigh[j*4 ]; + jH2 = hneigh[j*4+1]; + } + if (m[j].w == 0) { + compute_newsite(j, jH1, jH2, &m[j], alpha, x_); + m[j].w = qj; + } + x2 = m[j]; + } + delx = x1.x-x2.x; + dely = x1.y-x2.y; + delz = x1.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + } + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*qtmp/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + if (itype == typeH) { + f.x += delx * force_coul; + f.y += dely * force_coul; + f.z += delz * force_coul; + } else { + fO.x += delx * force_coul; + fO.y += dely * force_coul; + fO.z += delz * force_coul; + fO.w += -1; + } + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul); + } + if (vflag>0) { + acctyp4 fd; + fd.x = delx*force_coul; + fd.y = dely*force_coul; + fd.z = delz*force_coul; + if (itype == typeH) { + if (jtype == typeH){ + virial[0] += delx*fd.x; + virial[1] += dely*fd.y; + virial[2] += delz*fd.z; + virial[3] += delx*fd.y; + virial[4] += delx*fd.z; + virial[5] += dely*fd.z; + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdj; + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + virial[0] += (ix.x - vdj.x)*fd.x; + virial[1] += (ix.y - vdj.y)*fd.y; + virial[2] += (ix.z - vdj.z)*fd.z; + virial[3] += (ix.x - vdj.x)*fd.y; + virial[4] += (ix.x - vdj.x)*fd.z; + virial[5] += (ix.y - vdj.y)*fd.z; + } + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdi, vdj; + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH; + vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH; + vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH; + if (jtype != typeH){ + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + } else vdj = jx; + vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + } + } + } + if (non_local_oxy == 1) { + if (iO == j) { + x2 = ix; + qj = qtmp; + } + numtyp4 x1m = m[iO]; + delx = x1m.x-x2.x; + dely = x1m.y-x2.y; + delz = x1m.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*x1m.w/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 fd; + fd.x = delx * force_coul * cH; + fd.y = dely * force_coul * cH; + fd.z = delz * force_coul * cH; + + f.x += fd.x; + f.y += fd.y; + f.z += fd.z; + + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; + } + if (vflag>0) { + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + + virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x; + virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y; + virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z; + virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y; + virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z; + virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z; + } + } + } + } // if cut_coulsqplus + } // for nbor + if (t_per_atom>1) { + __local acctyp red_acc[6][BLOCK_PAIR]; + red_acc[0][tid]=fO.x; + red_acc[1][tid]=fO.y; + red_acc[2][tid]=fO.z; + red_acc[3][tid]=fO.w; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<4; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + fO.x=red_acc[0][tid]; + fO.y=red_acc[1][tid]; + fO.z=red_acc[2][tid]; + fO.w=red_acc[3][tid]; + if (vflag>0) { + for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<6; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; + } + } + if(offset == 0) { + ansO[i] = fO; + if (vflag>0) { + ansO[inum + i].x = vO[0]; + ansO[inum + i].y = vO[1]; + ansO[inum + i].z = vO[2]; + ansO[inum*2 + i].x = vO[3]; + ansO[inum*2 + i].y = vO[4]; + ansO[inum*2 + i].z = vO[5]; + } + } + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); + } // if ii +} + + +__kernel void k_lj_tip4p_long_fast(){} diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h new file mode 100644 index 0000000000..4bd6670aa8 --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -0,0 +1,95 @@ +#ifndef LAL_LJ_TIP4P_LONG_H +#define LAL_LJ_TIP4P_LONG_H + +#include "lal_base_charge.h" + +namespace LAMMPS_AL { + +template +class LJ_TIP4PLong : public BaseCharge { +public: + LJ_TIP4PLong(); + ~LJ_TIP4PLong(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -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, double **host_cutsq, + double **host_lj1, double **host_lj2, double **host_lj3, + double **host_lj4, double **host_offset, double *host_special_lj, + const int nlocal, const int tH, const int tO, + const double alpha, const double qdist, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, 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); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + /// Copy data which is easier to compute in LAMMPS_NS + void copy_relations_data(int **hn, double **m, int n,int* tag, int *map_array, int map_size, + int *sametag, int max_same, int ago); + + // --------------------------- TYPE DATA -------------------------- + + /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw + UCL_D_Vec lj1; + /// lj3.x = lj3, lj3.y = lj4, lj3.z = offset + UCL_D_Vec lj3; + /// cutsq + UCL_D_Vec cutsq; + /// Special LJ values [0-3] and Special Coul values [4-7] + UCL_D_Vec sp_lj; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + numtyp _qqrd2e, _g_ewald; + /// TIP4P water parameters + int TypeO, TypeH; + numtyp alpha, qdist; + numtyp cut_coulsq, cut_coulsqplus; + + UCL_D_Vec hneight; + UCL_D_Vec m; // position and charge of virtual particle + UCL_D_Vec ansO; // force applied to virtual particle + UCL_D_Vec force_comp; + + UCL_D_Vec tag; + UCL_D_Vec map_array; + UCL_D_Vec atom_sametag; + + UCL_Kernel k_pair_distrib; + + private: + bool _allocated; + void loop(const bool _eflag, const bool _vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp new file mode 100644 index 0000000000..00698af82a --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -0,0 +1,135 @@ +#include +#include +#include + +#include "lal_lj_tip4p_long.h" + +using namespace std; +using namespace LAMMPS_AL; + +static LJ_TIP4PLong LJTIP4PLMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int inum, + const int tH, const int tO, + const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, + 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) { + LJTIP4PLMF.clear(); + gpu_mode=LJTIP4PLMF.device->gpu_mode(); + double gpu_split=LJTIP4PLMF.device->particle_split(); + int first_gpu=LJTIP4PLMF.device->first_device(); + int last_gpu=LJTIP4PLMF.device->last_device(); + int world_me=LJTIP4PLMF.device->world_me(); + int gpu_rank=LJTIP4PLMF.device->gpu_rank(); + int procs_per_gpu=LJTIP4PLMF.device->procs_per_gpu(); + + LJTIP4PLMF.device->init_message(screen,"lj/cut/tip4p/long/gpu",first_gpu,last_gpu); + + bool message=false; + if (LJTIP4PLMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, + host_lj4, offset, special_lj, inum, + 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); + + LJTIP4PLMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + LJTIP4PLMF.estimate_gpu_overhead(); + return init_ok; +} + + + +void ljtip4p_long_gpu_clear() { + LJTIP4PLMF.clear(); +} + +int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double *host_q, double *boxlo, + double *prd) { + return LJTIP4PLMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_q,boxlo, prd); +} + +void ljtip4p_long_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success,double *host_q, + const int nlocal, double *boxlo, double *prd) { + LJTIP4PLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q, + nlocal,boxlo,prd); +} + +double ljtip4p_long_gpu_bytes() { + return LJTIP4PLMF.host_memory_usage(); +} + +void ljtip4p_long_copy_molecule_data(int **hn, double **m, int n, int* tag, + int *map_array, int map_size, + int *sametag, int max_same, int ago){ + LJTIP4PLMF.copy_relations_data(hn, m, n, tag,map_array,map_size,sametag, max_same, ago); +} + + diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 20429009db..f46c3b7fe0 100755 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -143,6 +143,8 @@ action pair_ufm_gpu.cpp action pair_ufm_gpu.h action pair_lj_cut_dipole_long_gpu.cpp pair_lj_cut_dipole_long.cpp action pair_lj_cut_dipole_long_gpu.h pair_lj_cut_dipole_long.cpp +action pair_lj_cut_tip4p_long_gpu.h +action pair_lj_cut_tip4p_long_gpu.cpp # edit 2 Makefile.package files to include/exclude package info diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp new file mode 100644 index 0000000000..5e8e746c85 --- /dev/null +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -0,0 +1,234 @@ +#include +#include +#include +#include +#include "pair_lj_cut_tip4p_long_gpu.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "integrate.h" +#include "memory.h" +#include "error.h" +#include "neigh_request.h" +#include "universe.h" +#include "update.h" +#include "domain.h" +#include "kspace.h" +#include "angle.h" +#include "bond.h" +#include "gpu_extra.h" + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +using namespace LAMMPS_NS; + +// External functions from cuda library for atom decomposition + +int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int nlocal, + const int tH, const int tO, const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, + 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); +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, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success, double *host_q, + double *boxlo, double *prd); +void ljtip4p_long_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, + bool &success, double *host_q, const int nlocal, + double *boxlo, double *prd); +double ljtip4p_long_gpu_bytes(); +void ljtip4p_long_copy_molecule_data(int **, double **, int, int* , int *, int, int *, int , int); + +/* ---------------------------------------------------------------------- */ + +PairLJCutTIP4PLongGPU::PairLJCutTIP4PLongGPU(LAMMPS *lmp) +: PairLJCutTIP4PLong(lmp), gpu_mode(GPU_FORCE) +{ + respa_enable = 0; + reinitflag = 0; + cpu_time = 0.0; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairLJCutTIP4PLongGPU::~PairLJCutTIP4PLongGPU() +{ + ljtip4p_long_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) +{ + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + ljtip4p_long_copy_molecule_data(hneigh, newsite, nall, atom->tag, + atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same(), neighbor->ago); + + bool success = true; + int *ilist, *numneigh, **firstneigh; + if (gpu_mode != GPU_FORCE) { + inum = atom->nlocal; + firstneigh = ljtip4p_long_gpu_compute_n(neighbor->ago, inum, nall, + atom->x, atom->type, domain->sublo, + domain->subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, + vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->q, domain->boxlo, + domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + ljtip4p_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, + vflag_atom, host_start, cpu_time, success, atom->q, + atom->nlocal, domain->boxlo, domain->prd); + } + if (!success) + error->one(FLERR,"Insufficient memory on accelerator"); + +// if (host_starttag_enable == 0) + error->all(FLERR,"Pair style lj/cut/tip4p/long/gpu requires atom IDs"); + if (!atom->q_flag) + error->all(FLERR, + "Pair style lj/cut/tip4p/long/gpu requires atom attribute q"); + if (force->bond == NULL) + error->all(FLERR,"Must use a bond style with TIP4P potential"); + if (force->angle == NULL) + error->all(FLERR,"Must use an angle style with TIP4P potential"); + + if (atom->map_style == 2) + error->all(FLERR,"GPU-accelerated lj/cut/tip4p/long currently requires map style 'array' (atom_modify map array)"); + + //PairLJCutCoulLong::init_style(); + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double cut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + cut = init_one(i,j); + cut *= cut; + if (cut > maxcut) + maxcut = cut; + cutsq[i][j] = cutsq[j][i] = cut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + // insure use of KSpace long-range solver, set g_ewald + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + // setup force tables + if (ncoultablebits) init_tables(cut_coul,cut_respa); + + int maxspecial=0; + if (atom->molecular) + maxspecial=atom->maxspecial; + + // set alpha parameter + double theta = force->angle->equilibrium_angle(typeA); + double blen = force->bond->equilibrium_distance(typeB); + alpha = qdist / (cos(0.5*theta) * blen); + + cut_coulsq = cut_coul * cut_coul; + double cut_coulsqplus = (cut_coul+qdist+blen) * (cut_coul+qdist+blen); + if (maxcut < cut_coulsqplus) { + cell_size = (cut_coul+qdist+blen) + neighbor->skin; + } + if (comm->cutghostuser < cell_size) { + comm->cutghostuser = cell_size; + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style"); + } + + int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, + offset, force->special_lj, atom->nlocal, + typeH, typeO, alpha, qdist, + atom->nlocal+atom->nghost, 300, maxspecial, + 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()); + GPU_EXTRA::check_flag(success,error,world); + if (gpu_mode == GPU_FORCE) { + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->cut = 1; + neighbor->requests[irequest]->cutoff = cut_coul+qdist+blen + neighbor->skin; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCutTIP4PLongGPU::memory_usage() +{ + double bytes = PairLJCutTIP4PLong::memory_usage(); + return bytes + ljtip4p_long_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +//void PairLJCutTIP4PLongGPU::cpu_compute(int start, int inum, int eflag, int vflag, +// int *ilist, int *numneigh, int **firstneigh) { +// error->all(FLERR,"PairLJCutTIP4PLongGPU::cpu_compute not implemented"); +//} diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h new file mode 100644 index 0000000000..23b96e201a --- /dev/null +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -0,0 +1,32 @@ +#ifdef PAIR_CLASS + +PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU) + +#else + +#ifndef LMP_PAIR_LJ_TIP4P_LONG_GPU_H +#define LMP_PAIR_LJ_TIP4P_LONG_GPU_H + +#include "pair_lj_cut_tip4p_long.h" + +namespace LAMMPS_NS { + +class PairLJCutTIP4PLongGPU : public PairLJCutTIP4PLong { + public: + PairLJCutTIP4PLongGPU(LAMMPS *lmp); + ~PairLJCutTIP4PLongGPU(); +// void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int); + void init_style(); + double memory_usage(); + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} +#endif +#endif diff --git a/src/atom.h b/src/atom.h index 81f643c007..4c640f3252 100644 --- a/src/atom.h +++ b/src/atom.h @@ -287,6 +287,7 @@ class Atom : protected Pointers { inline int* get_map_array() {return map_array;}; inline int get_map_size() {return map_tag_max+1;}; + inline int get_max_same() {return max_same;}; inline int get_map_maxarray() {return map_maxarray+1;}; bigint memory_usage();