From 64bdc59623640c8cc5f84cd1a3dfe29784d29919 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 10 Nov 2019 02:38:58 +0300 Subject: [PATCH 01/12] 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(); From f803ba56558aec87be6df267f2870b7637aaa5cb Mon Sep 17 00:00:00 2001 From: Vsevak Date: Tue, 12 Nov 2019 21:35:36 +0300 Subject: [PATCH 02/12] Add shfl_xor sum to kernel for ARCH>=300 --- lib/gpu/lal_lj_tip4p_long.cu | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 7c6cec4473..1ea6de1d41 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -472,6 +472,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } // if cut_coulsqplus } // for nbor if (t_per_atom>1) { +#if (ARCH < 300) __local acctyp red_acc[6][BLOCK_PAIR]; red_acc[0][tid]=fO.x; red_acc[1][tid]=fO.y; @@ -497,6 +498,20 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; } +#else + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_xor(fO.x, s, t_per_atom); + fO.y += shfl_xor(fO.y, s, t_per_atom); + fO.z += shfl_xor(fO.z, s, t_per_atom); + fO.w += shfl_xor(fO.w, s, t_per_atom); + } + if (vflag>0) { + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + for (int r=0; r<6; r++) + vO[r] += shfl_xor(vO[r], s, t_per_atom); + } + } +#endif } if(offset == 0) { ansO[i] = fO; From 7f448a02b1fa3d6c201a8701c653c0c9af6d2cd7 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 17 Nov 2019 22:01:29 +0300 Subject: [PATCH 03/12] Add examples/water --- examples/water/data.spce | 9029 +++++++++++++++++++++++++++++++++++++ examples/water/data_file | 19 + examples/water/in_massive | 80 + 3 files changed, 9128 insertions(+) create mode 100644 examples/water/data.spce create mode 100644 examples/water/data_file create mode 100644 examples/water/in_massive diff --git a/examples/water/data.spce b/examples/water/data.spce new file mode 100644 index 0000000000..1e8a4a0913 --- /dev/null +++ b/examples/water/data.spce @@ -0,0 +1,9029 @@ +LAMMPS Atom File + + 4500 atoms + 3000 bonds + 1500 angles + 0 dihedrals + 0 impropers + + 2 atom types + 1 bond types + 1 angle types + + 0.02645 35.53280 xlo xhi + 0.02645 35.53280 ylo yhi + 0.02641 35.47360 zlo zhi + +Masses + + 1 15.9994 + 2 1.00794 + +Atoms + + 1 1 1 -0.8472 12.12456 28.09298 22.27452 0 1 0 + 2 1 2 0.4236 12.53683 28.75606 22.89928 0 1 0 + 3 1 2 0.4236 11.49482 28.56390 21.65678 0 1 0 + 4 2 1 -0.8472 1.17079 29.37777 23.72984 1 -1 0 + 5 2 2 0.4236 1.91804 29.48483 23.07399 1 -1 0 + 6 2 2 0.4236 0.40074 28.91964 23.28586 1 -1 0 + 7 3 1 -0.8472 29.68313 14.73733 21.62793 -1 0 0 + 8 3 2 0.4236 30.54284 14.93741 21.15800 -1 0 0 + 9 3 2 0.4236 29.73135 15.07344 22.56848 -1 0 0 + 10 4 1 -0.8472 10.87272 7.00153 35.10920 0 1 0 + 11 4 2 0.4236 11.11057 6.21663 34.53712 0 1 0 + 12 4 2 0.4236 9.95658 7.32301 34.86983 0 1 0 + 13 5 1 -0.8472 9.46588 6.43648 19.79899 0 1 0 + 14 5 2 0.4236 9.04840 6.32936 18.89668 0 1 0 + 15 5 2 0.4236 10.31722 5.91326 19.83657 0 1 0 + 16 6 1 -0.8472 3.17905 29.69801 22.11922 0 0 0 + 17 6 2 0.4236 3.19240 30.63289 21.76465 0 0 0 + 18 6 2 0.4236 3.38651 29.05797 21.37944 0 0 0 + 19 7 1 -0.8472 23.38618 11.29979 30.78238 0 0 0 + 20 7 2 0.4236 23.69882 10.46688 31.23897 0 0 0 + 21 7 2 0.4236 24.17354 11.79208 30.41132 0 0 0 + 22 8 1 -0.8472 11.03761 10.46106 30.14741 0 1 0 + 23 8 2 0.4236 10.94682 11.45112 30.25464 0 1 0 + 24 8 2 0.4236 11.60678 10.09680 30.88450 0 1 0 + 25 9 1 -0.8472 26.24001 25.40937 21.06754 0 0 0 + 26 9 2 0.4236 25.67045 26.09258 21.52442 0 0 0 + 27 9 2 0.4236 26.22311 25.56759 20.08030 0 0 0 + 28 10 1 -0.8472 10.84087 35.33915 19.78347 0 -1 0 + 29 10 2 0.4236 10.20697 0.54421 19.48018 0 0 0 + 30 10 2 0.4236 11.06253 34.74012 19.01405 0 -1 0 + 31 11 1 -0.8472 20.07383 4.95885 33.62365 0 1 0 + 32 11 2 0.4236 19.77359 5.87080 33.90322 0 1 0 + 33 11 2 0.4236 20.68149 4.57954 34.32139 0 1 0 + 34 12 1 -0.8472 12.43897 28.56656 17.39837 0 0 0 + 35 12 2 0.4236 12.80348 27.99505 18.13354 0 0 0 + 36 12 2 0.4236 11.63887 28.12177 16.99597 0 0 0 + 37 13 1 -0.8472 14.80338 7.14199 1.42116 0 0 0 + 38 13 2 0.4236 14.86001 6.68442 0.53382 0 0 0 + 39 13 2 0.4236 14.13589 6.67036 1.99737 0 0 0 + 40 14 1 -0.8472 15.87968 22.18330 24.13468 1 -1 0 + 41 14 2 0.4236 15.97100 22.71526 23.29285 1 -1 0 + 42 14 2 0.4236 16.69618 22.30846 24.69826 1 -1 0 + 43 15 1 -0.8472 13.29194 18.30473 12.37157 1 0 0 + 44 15 2 0.4236 12.55838 18.63231 12.96701 1 0 0 + 45 15 2 0.4236 13.24823 18.78335 11.49467 1 0 0 + 46 16 1 -0.8472 20.27409 23.94157 15.50212 0 0 0 + 47 16 2 0.4236 20.17851 24.67734 14.83167 0 0 0 + 48 16 2 0.4236 20.62006 23.12024 15.04857 0 0 0 + 49 17 1 -0.8472 30.10203 10.78182 14.24321 1 0 0 + 50 17 2 0.4236 29.40171 11.00523 13.56532 1 0 0 + 51 17 2 0.4236 29.70120 10.21329 14.96159 1 0 0 + 52 18 1 -0.8472 19.71525 12.98975 25.40578 0 0 0 + 53 18 2 0.4236 20.21522 13.35852 26.18938 0 0 0 + 54 18 2 0.4236 18.75253 12.87297 25.64962 0 0 0 + 55 19 1 -0.8472 4.22362 18.99305 32.62946 1 0 0 + 56 19 2 0.4236 4.05067 18.17865 32.07556 1 0 0 + 57 19 2 0.4236 3.38513 19.53353 32.69833 1 0 0 + 58 20 1 -0.8472 17.67279 30.86798 34.86933 1 -1 0 + 59 20 2 0.4236 17.18866 31.74218 34.90528 1 -1 0 + 60 20 2 0.4236 18.18607 30.80612 34.01339 1 -1 0 + 61 21 1 -0.8472 7.49194 27.84024 34.65598 0 0 0 + 62 21 2 0.4236 7.36412 27.37987 33.77752 0 0 0 + 63 21 2 0.4236 7.83650 27.18529 35.32848 0 0 0 + 64 22 1 -0.8472 9.58199 8.75878 28.38767 0 0 0 + 65 22 2 0.4236 8.89931 8.96106 27.68557 0 0 0 + 66 22 2 0.4236 9.61451 9.50981 29.04713 0 0 0 + 67 23 1 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19.52519 26.12131 23.27927 -1 -1 0 + 88 30 1 -0.8472 10.44934 1.95847 4.23874 1 1 0 + 89 30 2 0.4236 10.99436 1.49085 4.93460 1 1 0 + 90 30 2 0.4236 10.84502 2.85816 4.05448 1 1 0 + 91 31 1 -0.8472 6.35411 29.19722 23.17920 0 0 0 + 92 31 2 0.4236 5.50252 29.65394 23.43641 0 0 0 + 93 31 2 0.4236 7.01350 29.87731 22.85887 0 0 0 + 94 32 1 -0.8472 27.70305 33.63868 1.45545 0 0 0 + 95 32 2 0.4236 27.45511 34.56848 1.72731 0 0 0 + 96 32 2 0.4236 28.23820 33.21008 2.18338 0 0 0 + 97 33 1 -0.8472 34.54150 25.90721 10.97268 0 0 0 + 98 33 2 0.4236 34.26945 25.07242 10.49403 0 0 0 + 99 33 2 0.4236 34.74630 26.62266 10.30478 0 0 0 + 100 34 1 -0.8472 35.13701 10.35159 32.75388 -1 0 0 + 101 34 2 0.4236 35.31674 9.89658 31.88174 -1 0 0 + 102 34 2 0.4236 35.40693 9.74994 33.50557 -1 0 0 + 103 35 1 -0.8472 19.45549 25.22953 13.06888 1 0 0 + 104 35 2 0.4236 18.63554 25.79082 12.95680 1 0 0 + 105 35 2 0.4236 19.57263 24.64638 12.26505 1 0 0 + 106 36 1 -0.8472 8.76637 34.60601 24.20146 0 0 0 + 107 36 2 0.4236 9.50956 34.70873 24.86259 0 0 0 + 108 36 2 0.4236 9.11640 34.17220 23.37125 0 0 0 + 109 37 1 -0.8472 18.52185 34.00287 24.76220 0 0 0 + 110 37 2 0.4236 19.50193 33.87409 24.61123 0 0 0 + 111 37 2 0.4236 18.00811 33.44318 24.11196 0 0 0 + 112 38 1 -0.8472 5.46879 16.75651 12.09359 0 -1 0 + 113 38 2 0.4236 5.19937 17.67659 11.80934 0 -1 0 + 114 38 2 0.4236 5.65240 16.75172 13.07654 0 -1 0 +115 39 1 -0.8472 26.78187 26.54273 35.17124 1 0 0 +116 39 2 0.4236 27.38399 26.93341 0.42029 1 0 1 +117 39 2 0.4236 27.18089 25.69431 34.82353 1 0 0 + 118 40 1 -0.8472 14.04248 15.27305 12.41517 0 0 0 + 119 40 2 0.4236 14.36157 15.76500 13.22517 0 0 0 + 120 40 2 0.4236 14.30963 15.77579 11.59307 0 0 0 + 121 41 1 -0.8472 6.75576 6.34672 6.04938 1 1 0 + 122 41 2 0.4236 7.58170 5.78427 6.08735 1 1 0 + 123 41 2 0.4236 5.98388 5.83092 6.42094 1 1 0 + 124 42 1 -0.8472 10.86576 34.93065 25.98166 0 0 0 + 125 42 2 0.4236 10.69405 35.32452 26.88460 0 0 0 + 126 42 2 0.4236 11.59169 35.44574 25.52591 0 0 0 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4461 + 1488 1 4463 4462 4464 + 1489 1 4466 4465 4467 + 1490 1 4469 4468 4470 + 1491 1 4472 4471 4473 + 1492 1 4475 4474 4476 + 1493 1 4478 4477 4479 + 1494 1 4481 4480 4482 + 1495 1 4484 4483 4485 + 1496 1 4487 4486 4488 + 1497 1 4490 4489 4491 + 1498 1 4493 4492 4494 + 1499 1 4496 4495 4497 + 1500 1 4499 4498 4500 diff --git a/examples/water/data_file b/examples/water/data_file new file mode 100644 index 0000000000..2f9d10f9d9 --- /dev/null +++ b/examples/water/data_file @@ -0,0 +1,19 @@ +# data + +3 atoms + +1 atom types + +-10 10 xlo xhi +-10 10 ylo yhi +-10 10 zlo zhi + +Masses + +1 1.00794 + +Atoms + +1 1 0 0 0 +2 1 1.5 0 0 +3 1 0 1.5 0 diff --git a/examples/water/in_massive b/examples/water/in_massive new file mode 100644 index 0000000000..22d4e0c661 --- /dev/null +++ b/examples/water/in_massive @@ -0,0 +1,80 @@ +#LAMMPS input file +#All informations can be find on http://lammps.sandia.gov/ + +#choose the system of unit (real, metal, SI...) +units real + +#define the boundary conditions, periodic here +boundary p p p + +#define the atom style, bond style and angle style +atom_style full +bond_style harmonic +angle_style harmonic +atom_modify map array + +#comm_modify cutoff 15 +#atom_modify first water +#neigh_modify cluster yes + +#choose the interaction between water molecules: +pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 +pair_modify table 0 +#water model is TIP4P/2005 +#water molecules less than 1nm from each other interact via a cut lennard jones potential +#water molecules interact via coulomb interactions calculated in real or conjugate space depending on the distance separating molecules + +#define the long-range solver (here for long range coulombic interaction) +suffix off +newton on +kspace_style pppm/tip4p 1.0e-5 +suffix on + +#neighbor 5.0 bin +#neigh_modify every 1 check yes + +#import the initial position of atoms, the coordinates of the box, etc +read_data data.spce +replicate 2 2 2 + +#define the pair coeff for LJ interaction +pair_coeff * * 0.0 0.0 +pair_coeff 1 1 0.1852 3.1589 + +#define the coef for water molecule (distances between O-H and angle between H-O-H atoms) +bond_coeff 1 0.0 0.9572 +angle_coeff 1 0.0 104.52 + +#define groups +group water type 1 2 + +#maintain the water molecule rigid +fix 1 water shake 1.0e-4 200 0 b 1 a 1 + +#udate position and velocity each timesteps using constant NVE integration +fix 2 water nve + +#apply Langevin thermostat on water molecules +#fix 3 water langevin 300.0 300.0 100.0 123 + +#choose how often you want thermodynamic info to be print during the computation +thermo 1000 +thermo_modify flush yes +thermo_style custom step etotal ke pe temp evdwl ecoul elong press +#thermo_modify format float "%.15g" +#give an initial random velocity to water molecule (corresponding to a temperature equal to 300K) +velocity water create 300 123 + +#print the position of atoms to visualise it with VMD for example +#dump 4 all atom 1 dump.lammpstrj +#dump_modify 4 flush yes + +#if $(is_active(package,gpu)) & +# then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz"& +# else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" + +#choose the timestep, 2fs is a common choice +timestep 1 + +#run during 50000 timestep (0.1 ns) +run 50000 From ca8d1ac2ff54a5826d9acbe175619e14a50673de Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 17 Nov 2019 22:02:56 +0300 Subject: [PATCH 04/12] Simplify tip4p GPU memory resize using 'resize_ib' --- lib/gpu/lal_lj_tip4p_long.cpp | 19 ++++++++----------- 1 file changed, 8 insertions(+), 11 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 9714e9bf91..7e2b8ecc72 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -182,11 +182,12 @@ void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { this->k_pair.set_size(GX,BX); if (vflag){ - this->ansO.resize(ainum*3); + this->ansO.resize_ib(ainum*3); } else { - this->ansO.resize(ainum); + this->ansO.resize_ib(ainum); } this->ansO.zero(); + this->device->gpu->sync(); 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, @@ -210,28 +211,24 @@ void LJ_TIP4PLong::copy_relations_data(int **hn, double **newsit 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); - } + hneight.resize_ib(hn_sz+1); if (ago == 0) hneight.zero(); - if(n > m.cols()){ - m.resize(n+1); - } + m.resize_ib(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); + this->tag.resize_ib(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); + this->atom_sametag.resize_ib(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); + this->map_array.resize_ib(map_size); for(int i=0; imap_array, host_tag_write, map_size, false); From 4febc7f794dd797aac0c77aec96fc09219b2b9bb Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 17 Nov 2019 22:22:56 +0300 Subject: [PATCH 05/12] Add copyright and fix style --- doc/src/pair_lj.rst | 3 + lib/gpu/lal_lj_tip4p_long.cpp | 121 ++-- lib/gpu/lal_lj_tip4p_long.cu | 900 +++++++++++++------------ lib/gpu/lal_lj_tip4p_long.h | 35 +- lib/gpu/lal_lj_tip4p_long_ext.cpp | 83 ++- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 113 ++-- src/GPU/pair_lj_cut_tip4p_long_gpu.h | 18 +- 7 files changed, 684 insertions(+), 589 deletions(-) diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 18bba57c1a..54140a9faf 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -102,6 +102,9 @@ pair\_style lj/cut/tip4p/long/omp command pair\_style lj/cut/tip4p/long/opt command ========================================= +pair\_style lj/cut/tip4p/long/gpu command +===================================== + Syntax """""" diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 7e2b8ecc72..9b20aea638 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -1,3 +1,18 @@ +/************************************************************************** + lj_tip4p_long.cpp + ------------------- + V. Nikolskiy (HSE) + + Class for acceleration of the lj/tip4p/long pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : thevsevak@gmail.com +***************************************************************************/ + #if defined(USE_OPENCL) #include "lj_tip4p_long_cl.h" #elif defined(USE_CUDART) @@ -29,21 +44,21 @@ int LJ_TIP4PLong::bytes_per_atom(const int max_nbors) const { 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) { + 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"); @@ -91,7 +106,7 @@ int LJ_TIP4PLong::init(const int ntypes, } ucl_copy(sp_lj,host_write,8,false); - force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE); + //force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE); _qqrd2e=qqrd2e; _g_ewald=g_ewald; @@ -103,26 +118,26 @@ int LJ_TIP4PLong::init(const int ntypes, 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); + 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_WRITE); + this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_ONLY); 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); + host_tag_write.resize_ib(map_size); + 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()+ - sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+ - this->tag.row_bytes()+this->atom_sametag.row_bytes() + - this->map_array.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; } @@ -143,7 +158,7 @@ void LJ_TIP4PLong::clear() { atom_sametag.clear(); map_array.clear(); ansO.clear(); - force_comp.clear(); + //force_comp.clear(); k_pair_distrib.clear(); @@ -192,47 +207,47 @@ void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { &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); + &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); + &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 - hneight.resize_ib(hn_sz+1); - if (ago == 0) - hneight.zero(); - m.resize_ib(n+1); - m.zero(); + 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 + hneight.resize_ib(hn_sz); + if (ago == 0) + hneight.zero(); + m.resize_ib(n); + m.zero(); - UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); - this->tag.resize_ib(nall); - for(int i=0; itag, host_tag_write, nall, false); + UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); + this->tag.resize_ib(nall); + 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.resize_ib(nall); - for(int i=0; iatom_sametag, host_tag_write, nall, false); + host_tag_write.resize_ib(max_same); + this->atom_sametag.resize_ib(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); - this->map_array.resize_ib(map_size); - for(int i=0; imap_array, host_tag_write, map_size, false); + host_tag_write.resize_ib(map_size); + this->map_array.resize_ib(map_size); + for(int i=0; imap_array, host_tag_write, map_size, false); - host_tag_write.clear(); + 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 index 1ea6de1d41..2301cb39a7 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -1,3 +1,18 @@ +// ************************************************************************** +// lj_tip4p_long.cu +// ------------------- +// V. Nikolskiy (HSE) +// +// Device code for acceleration of the lj/tip4p/long pair style +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : +// email : thevsevak@gmail.com +// ***************************************************************************/ + #ifdef NV_KERNEL #include "lal_aux_fun1.h" @@ -14,6 +29,8 @@ texture q_tex; #define q_tex q_ #endif +#include + ucl_inline int atom_mapping(const __global int *map, int glob){ return map[glob]; } @@ -50,484 +67,487 @@ ucl_inline int closest_image(int i, int j, const __global int* sametag, } 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); + __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 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 delx2 = xH2.x - xO.x; + numtyp dely2 = xH2.y - xO.y; + numtyp delz2 = xH2.z - xO.z; - numtyp ap = alpha * (numtyp)0.5; + 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); + (*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; + __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; + 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 + 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); + 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; - } + 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; - } - } - } + hneigh[iO*4+0] = iH1; + hneigh[iO*4+1] = iH2; + hneigh[iO*4+2] = -1; + } else { + iO = hneigh[i *4 ]; + iH1 = hneigh[iO*4 ]; + iH2 = hneigh[iO*4+1]; + } + if (iO >= inum) { + non_local_oxy = 1; + if(fabs(m[iO].w) <= FLT_EPSILON) { + 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 (eflag>0) { + 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; + 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 (fabs(m[j].w) <= FLT_EPSILON) { + 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); + 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; + if (itype == typeH) { + f.x += delx * force_coul; + f.y += dely * force_coul; + f.z += delz * force_coul; + f.w += 0; + } else { + fO.x += delx * force_coul; + fO.y += dely * force_coul; + fO.z += delz * force_coul; + fO.w += 0; + } + 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; + vdj.w = vdj.w; + 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; + vdi.w = vdi.w; + 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; + vdj.w = vdj.w; + } 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 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; + 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; + 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); + 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) { + 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) { #if (ARCH < 300) - __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]; - } + __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]; + } #else - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - fO.x += shfl_xor(fO.x, s, t_per_atom); - fO.y += shfl_xor(fO.y, s, t_per_atom); - fO.z += shfl_xor(fO.z, s, t_per_atom); - fO.w += shfl_xor(fO.w, s, t_per_atom); - } - if (vflag>0) { - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - for (int r=0; r<6; r++) - vO[r] += shfl_xor(vO[r], s, t_per_atom); - } - } + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_xor(fO.x, s, t_per_atom); + fO.y += shfl_xor(fO.y, s, t_per_atom); + fO.z += shfl_xor(fO.z, s, t_per_atom); + fO.w += shfl_xor(fO.w, s, t_per_atom); + } + if (vflag>0) { + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + for (int r=0; r<6; r++) + vO[r] += shfl_xor(vO[r], s, t_per_atom); + } + } #endif - } - 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 + } + 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 index 4bd6670aa8..57df235467 100644 --- a/lib/gpu/lal_lj_tip4p_long.h +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -1,3 +1,18 @@ +/************************************************************************** + lj_tip4p_long.h + ------------------- + V. Nikolskiy (HSE) + + Class for acceleration of the lj/tip4p/long pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : thevsevak@gmail.com +***************************************************************************/ + #ifndef LAL_LJ_TIP4P_LONG_H #define LAL_LJ_TIP4P_LONG_H @@ -26,16 +41,16 @@ public: 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 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); + 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 **/ @@ -49,7 +64,7 @@ public: /// 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); + int *sametag, int max_same, int ago); // --------------------------- TYPE DATA -------------------------- @@ -77,7 +92,7 @@ public: 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 force_comp; UCL_D_Vec tag; UCL_D_Vec map_array; diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp index 00698af82a..7ddd8f03b6 100644 --- a/lib/gpu/lal_lj_tip4p_long_ext.cpp +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -1,3 +1,18 @@ +/*************************************************************************** + lj_tip4p_long_ext.cpp + ------------------- + V. Nikolskiy (HSE) + + Functions for LAMMPS access to lj/tip4p/long acceleration functions + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : thevsevak@gmail.com + ***************************************************************************/ + #include #include #include @@ -13,18 +28,18 @@ 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) { + 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(); @@ -48,13 +63,13 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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); + 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) @@ -71,13 +86,13 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && 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); + 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->gpu_barrier(); if (message) @@ -91,8 +106,6 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, return init_ok; } - - void ljtip4p_long_gpu_clear() { LJTIP4PLMF.clear(); } @@ -108,7 +121,7 @@ int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum_full, 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); + host_q,boxlo, prd); } void ljtip4p_long_gpu_compute(const int ago, const int inum_full, const int nall, @@ -116,10 +129,10 @@ void ljtip4p_long_gpu_compute(const int ago, const int inum_full, const int nall 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) { + 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); + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q, + nlocal,boxlo,prd); } double ljtip4p_long_gpu_bytes() { @@ -127,9 +140,9 @@ double ljtip4p_long_gpu_bytes() { } 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); + 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/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 5e8e746c85..244da6a146 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -1,3 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vsevolod Nikolskiy (HSE) +------------------------------------------------------------------------- */ + #include #include #include @@ -34,35 +51,35 @@ 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); + 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); + 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 **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); +void ljtip4p_long_copy_molecule_data(int **, double **, int, int* , int *, + int, int *, int , int); /* ---------------------------------------------------------------------- */ @@ -81,7 +98,7 @@ PairLJCutTIP4PLongGPU::PairLJCutTIP4PLongGPU(LAMMPS *lmp) PairLJCutTIP4PLongGPU::~PairLJCutTIP4PLongGPU() { - ljtip4p_long_gpu_clear(); + ljtip4p_long_gpu_clear(); } /* ---------------------------------------------------------------------- */ @@ -96,29 +113,29 @@ void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) 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); + 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); + 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); + 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"); @@ -149,7 +166,8 @@ void PairLJCutTIP4PLongGPU::init_style() 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)"); + 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 @@ -189,25 +207,24 @@ void PairLJCutTIP4PLongGPU::init_style() 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; + 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"); + 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, + typeH, typeO, alpha, qdist, atom->nlocal+atom->nghost, 300, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, - cut_coulsq, cut_coulsqplus, + 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->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); @@ -228,7 +245,3 @@ double PairLJCutTIP4PLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ -//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 index 23b96e201a..e7ba93afb2 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -1,3 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vsevolod Nikolskiy (HSE) +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU) @@ -15,7 +32,6 @@ 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(); From 66a076b819c0f6a60cb999a43ec2b7ac0d132ff4 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Wed, 27 Nov 2019 19:49:12 +0300 Subject: [PATCH 06/12] Delete "float.h" from TIP4P GPU kernel for better OpenCL compatibility According to Khronos OpenCL docs, "The C99 standard headers <...>, float.h, <...> are not available and cannot be included by a program" --- lib/gpu/lal_lj_tip4p_long.cu | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 2301cb39a7..65f3cf9f67 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -29,8 +29,6 @@ texture q_tex; #define q_tex q_ #endif -#include - ucl_inline int atom_mapping(const __global int *map, int glob){ return map[glob]; } @@ -184,6 +182,8 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, int tid, ii, offset; atom_info(t_per_atom,ii,tid,offset); + const numtyp eq_zero = 1e-6; + acctyp energy = (acctyp)0; acctyp e_coul = (acctyp)0; acctyp4 f, fO; @@ -230,7 +230,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, iH1 = hneigh[i*4 ]; iH2 = hneigh[i*4+1]; } - if(fabs(m[iO].w) <= FLT_EPSILON) { + if(fabs(m[iO].w) <= eq_zero) { compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); m[iO].w = qtmp; } @@ -270,7 +270,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } if (iO >= inum) { non_local_oxy = 1; - if(fabs(m[iO].w) <= FLT_EPSILON) { + if(fabs(m[iO].w) <= eq_zero) { compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); numtyp qO; fetch(qO,iO,q_tex); m[iO].w = qO; @@ -346,7 +346,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, jH1 = hneigh[j*4 ]; jH2 = hneigh[j*4+1]; } - if (fabs(m[j].w) <= FLT_EPSILON) { + if (fabs(m[j].w) <= eq_zero) { compute_newsite(j, jH1, jH2, &m[j], alpha, x_); m[j].w = qj; } From a2f9fa8e78dbea0c599395e9c266d5aa4f5f3cbc Mon Sep 17 00:00:00 2001 From: Vsevak Date: Fri, 6 Dec 2019 21:41:02 +0300 Subject: [PATCH 07/12] Separate the computation of hneigh into another kernel Simplify the main GPU kernel and add another kernel 'k_pair_reneigh'. It works good on GTX1070 (Pascal), but still there is a problem with non-deterministic results on Volta. I reimplement BaseCharge::compute methods in the child class LJ_TIP4PLong to correctly embed a new kernel in the code. Also commit includes some codestyle fixes. --- lib/gpu/lal_lj_tip4p_long.cpp | 160 ++++++++++++++++++++++--- lib/gpu/lal_lj_tip4p_long.cu | 139 ++++++++++----------- lib/gpu/lal_lj_tip4p_long.h | 27 ++++- lib/gpu/lal_lj_tip4p_long_ext.cpp | 12 +- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 19 +-- 5 files changed, 252 insertions(+), 105 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 9b20aea638..890bbab3bd 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -24,26 +24,26 @@ const char *lj_tip4p=0; #include "lal_lj_tip4p_long.h" #include using namespace LAMMPS_AL; -#define LJ_TIP4PLong_T LJ_TIP4PLong +#define LJTIP4PLongT LJ_TIP4PLong extern Device device; template -LJ_TIP4PLong::LJ_TIP4PLong(): BaseCharge(), _allocated(false) { +LJTIP4PLongT::LJ_TIP4PLong(): BaseCharge(), _allocated(false) { } template -LJ_TIP4PLong::~LJ_TIP4PLong() { +LJTIP4PLongT::~LJ_TIP4PLong() { clear(); } template -int LJ_TIP4PLong::bytes_per_atom(const int max_nbors) const { +int LJTIP4PLongT::bytes_per_atom(const int max_nbors) const { return this->bytes_per_atom_atomic(max_nbors); } template -int LJ_TIP4PLong::init(const int ntypes, +int LJTIP4PLongT::init(const int ntypes, double **host_cutsq, double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **host_offset, @@ -65,6 +65,7 @@ int LJ_TIP4PLong::init(const int ntypes, if (success!=0) return success; k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib"); + k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh"); TypeH = tH; TypeO = tO; @@ -143,7 +144,7 @@ int LJ_TIP4PLong::init(const int ntypes, template -void LJ_TIP4PLong::clear() { +void LJTIP4PLongT::clear() { if (!_allocated) return; _allocated=false; @@ -161,12 +162,13 @@ void LJ_TIP4PLong::clear() { //force_comp.clear(); k_pair_distrib.clear(); + k_pair_reneigh.clear(); this->clear_atomic(); } template -double LJ_TIP4PLong::host_memory_usage() const { +double LJTIP4PLongT::host_memory_usage() const { return this->host_memory_usage_atomic()+sizeof(LJ_TIP4PLong); } @@ -174,7 +176,7 @@ double LJ_TIP4PLong::host_memory_usage() const { // Calculate energies, forces, and torques // --------------------------------------------------------------------------- template -void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { +void LJTIP4PLongT::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; @@ -188,13 +190,24 @@ void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { else vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ - (BX/this->_threads_per_atom))); - int ainum=this->ans->inum(); + const int nall = this->atom->nall(); int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); + int GX; + if (t_ago == 0) { + GX=static_cast(ceil(static_cast(nall)/BX)); + this->k_pair_reneigh.set_size(GX,BX); + this->k_pair_reneigh.run(&this->atom->x, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &nall, &ainum,&nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, + &tag, &map_array, &atom_sametag); + } + + GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); this->k_pair.set_size(GX,BX); if (vflag){ this->ansO.resize_ib(ainum*3); @@ -213,17 +226,16 @@ void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { &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->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){ +void LJTIP4PLongT::copy_relations_data(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 hneight.resize_ib(hn_sz); @@ -250,4 +262,118 @@ void LJ_TIP4PLong::copy_relations_data(int **hn, double **newsit host_tag_write.clear(); } + + + +// --------------------------------------------------------------------------- +// Copy nbor list from host if necessary and then calculate forces, virials,.. +// --------------------------------------------------------------------------- +template +void LJTIP4PLongT::compute(const int f_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) { + this->acc_timers(); + if (inum_full==0) { + host_start=0; + // Make sure textures are correct if realloc by a different hybrid style + this->resize_atom(0,nall,success); + this->zero_timers(); + return; + } + + int ago=this->hd_balancer.ago_first(f_ago); + int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); + this->ans->inum(inum); + host_start=inum; + + if (ago==0) { + this->reset_nbors(nall, inum, ilist, numj, firstneigh, success); + if (!success) + return; + } + + this->atom->cast_x_data(host_x,host_type); + this->atom->cast_q_data(host_q); + this->hd_balancer.start_timer(); + this->atom->add_x_data(host_x,host_type); + this->atom->add_q_data(); + + this->device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q, + boxlo, prd); + + t_ago = ago; + loop(eflag,vflag); + this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); + this->device->add_ans_object(this->ans); + this->hd_balancer.stop_timer(); +} + +// --------------------------------------------------------------------------- +// Reneighbor on GPU if necessary and then compute forces, virials, energies +// --------------------------------------------------------------------------- +template +int** LJTIP4PLongT::compute(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, + int *map_array, int map_size, int *sametag, int max_same, + 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) { + this->acc_timers(); + if (inum_full==0) { + host_start=0; + // Make sure textures are correct if realloc by a different hybrid style + this->resize_atom(0,nall,success); + this->zero_timers(); + return NULL; + } + + this->hd_balancer.balance(cpu_time); + int inum=this->hd_balancer.get_gpu_count(ago,inum_full); + this->ans->inum(inum); + host_start=inum; + + // Build neighbor list on GPU if necessary + if (ago==0) { + this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + sublo, subhi, tag, nspecial, special, success); + if (!success) + return NULL; + this->atom->cast_q_data(host_q); + this->hd_balancer.start_timer(); + } else { + this->atom->cast_x_data(host_x,host_type); + this->atom->cast_q_data(host_q); + this->hd_balancer.start_timer(); + this->atom->add_x_data(host_x,host_type); + } + this->atom->add_q_data(); + *ilist=this->nbor->host_ilist.begin(); + *jnum=this->nbor->host_acc.begin(); + + copy_relations_data(nall, tag, map_array, map_size, sametag, max_same, ago); + + this->device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q, + boxlo, prd); + + t_ago = ago; + loop(eflag,vflag); + this->ans->copy_answers(eflag,vflag,eatom,vatom); + this->device->add_ans_object(this->ans); + this->hd_balancer.stop_timer(); + + return this->nbor->host_jlist.begin()-host_start; +} + + + + template class LJ_TIP4PLong; diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 65f3cf9f67..2b98586eaf 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -158,6 +158,62 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, } // if ii } +__kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_, + const __global int * dev_nbor, + const __global int * dev_packed, + const int nall, 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 __global int *restrict tag, const __global int *restrict map, + const __global int *restrict sametag) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid; + + if (i= inum) { non_local_oxy = 1; if(fabs(m[iO].w) <= eq_zero) { @@ -327,25 +337,8 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, 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]; - } + jH1 = hneigh[j*4 ]; + jH2 = hneigh[j*4+1]; if (fabs(m[j].w) <= eq_zero) { compute_newsite(j, jH1, jH2, &m[j], alpha, x_); m[j].w = qj; @@ -405,7 +398,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, 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; - vdj.w = vdj.w; + //vdj.w = vdj.w; virial[0] += (ix.x - vdj.x)*fd.x; virial[1] += (ix.y - vdj.y)*fd.y; virial[2] += (ix.z - vdj.z)*fd.z; @@ -422,7 +415,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, 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; - vdi.w = vdi.w; + //vdi.w = vdi.w; if (jtype != typeH){ numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); @@ -430,7 +423,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, 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; - vdj.w = vdj.w; + //vdj.w = vdj.w; } else vdj = jx; vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h index 57df235467..67c43def9b 100644 --- a/lib/gpu/lal_lj_tip4p_long.h +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -62,10 +62,29 @@ public: /// 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, + /// Copy data from LAMMPS_NS + void copy_relations_data(int n,int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago); + /// Reimplement BaseCharge pair loop with host neighboring + void compute(const int f_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 *charge, + const int nlocal, double *boxlo, double *prd); + + /// Reimplement BaseCharge pair loop with device neighboring + int** compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag,int *map_array, int map_size, int *sametag, int max_same, + int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **numj, const double cpu_time, bool &success, + double *charge, double *boxlo, double *prd); + + // --------------------------- TYPE DATA -------------------------- /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw @@ -77,7 +96,6 @@ public: /// 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 @@ -98,10 +116,11 @@ public: UCL_D_Vec map_array; UCL_D_Vec atom_sametag; - UCL_Kernel k_pair_distrib; + UCL_Kernel k_pair_distrib, k_pair_reneigh; private: bool _allocated; + int t_ago; void loop(const bool _eflag, const bool _vflag); }; diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp index 7ddd8f03b6..dc0623bf82 100644 --- a/lib/gpu/lal_lj_tip4p_long_ext.cpp +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -112,14 +112,18 @@ void ljtip4p_long_gpu_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, + double *sublo, double *subhi, + tagint *tag, int *map_array, int map_size, + int *sametag, int max_same, + 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, + subhi, tag, map_array, map_size, sametag, max_same, + nspecial, special, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, host_q,boxlo, prd); } @@ -139,10 +143,10 @@ double ljtip4p_long_gpu_bytes() { return LJTIP4PLMF.host_memory_usage(); } -void ljtip4p_long_copy_molecule_data(int **hn, double **m, int n, int* tag, +void ljtip4p_long_copy_molecule_data(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); + LJTIP4PLMF.copy_relations_data(n, tag, map_array, map_size, sametag, max_same, ago); } diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 244da6a146..3e20a28b75 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -64,7 +64,10 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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, + double *sublo, double *subhi, + tagint *tag, int *map_array, int map_size, + int *sametag, int max_same, + int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, @@ -78,7 +81,7 @@ void ljtip4p_long_gpu_compute(const int ago, const int inum, const int nall, 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 *, +void ljtip4p_long_copy_molecule_data(int, int* , int *, int, int *, int , int); /* ---------------------------------------------------------------------- */ @@ -112,17 +115,16 @@ void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) 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, + domain->subhi, + atom->tag, atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same(), + atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time, success, atom->q, domain->boxlo, @@ -132,6 +134,9 @@ void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; + ljtip4p_long_copy_molecule_data(nall, atom->tag, + atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same(), neighbor->ago); 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, From 4a51e1660f1104d7bc31caffe1404df3fa16c040 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sat, 7 Dec 2019 01:16:39 +0300 Subject: [PATCH 08/12] Add thread fence in kernel to fix Volta indeterminacy --- lib/gpu/lal_lj_tip4p_long.cu | 3 +++ 1 file changed, 3 insertions(+) diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 2b98586eaf..5bb99d0426 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -271,6 +271,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, iH2 = hneigh[i*4+1]; if(fabs(m[iO].w) <= eq_zero) { compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); + __threadfence(); m[iO].w = qtmp; } x1 = m[iO]; @@ -283,6 +284,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, if(fabs(m[iO].w) <= eq_zero) { compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); numtyp qO; fetch(qO,iO,q_tex); + __threadfence(); m[iO].w = qO; } } @@ -341,6 +343,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, jH2 = hneigh[j*4+1]; if (fabs(m[j].w) <= eq_zero) { compute_newsite(j, jH1, jH2, &m[j], alpha, x_); + __threadfence(); m[j].w = qj; } x2 = m[j]; From a3fca53e97846850d14614cb7cfd49829d8d3048 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sat, 7 Dec 2019 15:54:20 +0300 Subject: [PATCH 09/12] Separate the computation of newsite into another kernel This eliminates the need for thread fence and makes the calculation stable on GTX1070 (CUDA and OpenCL) and TitanV --- lib/gpu/lal_lj_tip4p_long.cpp | 13 ++++++-- lib/gpu/lal_lj_tip4p_long.cu | 59 +++++++++++++++++++++++------------ lib/gpu/lal_lj_tip4p_long.h | 2 +- 3 files changed, 51 insertions(+), 23 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 890bbab3bd..200f185e63 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -66,6 +66,7 @@ int LJTIP4PLongT::init(const int ntypes, return success; k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib"); k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh"); + k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite"); TypeH = tH; TypeO = tO; @@ -163,6 +164,7 @@ void LJTIP4PLongT::clear() { k_pair_distrib.clear(); k_pair_reneigh.clear(); + k_pair_newsite.clear(); this->clear_atomic(); } @@ -195,9 +197,8 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { int nbor_pitch=this->nbor->nbor_pitch(); this->time_pair.start(); int GX; - + GX=static_cast(ceil(static_cast(nall)/BX)); if (t_ago == 0) { - GX=static_cast(ceil(static_cast(nall)/BX)); this->k_pair_reneigh.set_size(GX,BX); this->k_pair_reneigh.run(&this->atom->x, &this->nbor->dev_nbor, &this->_nbor_data->begin(), @@ -205,6 +206,14 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) { &hneight, &m, &TypeO, &TypeH, &tag, &map_array, &atom_sametag); } + this->k_pair_newsite.set_size(GX,BX); + this->k_pair_newsite.run(&this->atom->x, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &nall, &ainum, + &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &tag, &map_array, + &atom_sametag); GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 5bb99d0426..fae5744224 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -65,11 +65,12 @@ ucl_inline int closest_image(int i, int j, const __global int* sametag, } ucl_inline void compute_newsite(int iO, int iH1, int iH2, - __global numtyp4 *xM, + __global numtyp4 *xM, numtyp q, 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); + numtyp4 M; numtyp delx1 = xH1.x - xO.x; numtyp dely1 = xH1.y - xO.y; @@ -81,9 +82,12 @@ ucl_inline void compute_newsite(int iO, int iH1, int iH2, 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); + M.x = xO.x + ap * (delx1 + delx2); + M.y = xO.y + ap * (dely1 + dely2); + M.z = xO.z + ap * (delz1 + delz2); + M.w = q; + + *xM = M; } __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, @@ -214,6 +218,37 @@ __kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_, } +__kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_, + const __global int * dev_nbor, + const __global int * dev_packed, + const int nall, 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 int *restrict tag, const __global int *restrict map, + const __global int *restrict sametag) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid; + + if (i= inum) { non_local_oxy = 1; - if(fabs(m[iO].w) <= eq_zero) { - compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); - numtyp qO; fetch(qO,iO,q_tex); - __threadfence(); - m[iO].w = qO; - } } } @@ -341,11 +365,6 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, jO = j; jH1 = hneigh[j*4 ]; jH2 = hneigh[j*4+1]; - if (fabs(m[j].w) <= eq_zero) { - compute_newsite(j, jH1, jH2, &m[j], alpha, x_); - __threadfence(); - m[j].w = qj; - } x2 = m[j]; } delx = x1.x-x2.x; diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h index 67c43def9b..ccf507caa0 100644 --- a/lib/gpu/lal_lj_tip4p_long.h +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -116,7 +116,7 @@ public: UCL_D_Vec map_array; UCL_D_Vec atom_sametag; - UCL_Kernel k_pair_distrib, k_pair_reneigh; + UCL_Kernel k_pair_distrib, k_pair_reneigh, k_pair_newsite; private: bool _allocated; From 081839b44956a292ce5e96150cf1a6a1d7e35302 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Thu, 19 Dec 2019 16:44:32 +0300 Subject: [PATCH 10/12] Fix the example according to the convention --- examples/TIP4P/gpu_dump/data.spce | 1 + .../dump.force_cpu.19Dec19.tip4p.g++.1 | 9018 ++++++++++++++++ ...p.force_gpu.19Dec19.tip4p.g++.1.gtx1070.dp | 9018 ++++++++++++++++ examples/TIP4P/gpu_dump/in.tip4p | 49 + .../TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1 | 127 + .../log.19Dec19.tip4p.g++.1.gtx1070.dp | 120 + examples/water/data.spce | 9029 ----------------- examples/water/data_file | 19 - examples/water/in_massive | 80 - 9 files changed, 18333 insertions(+), 9128 deletions(-) create mode 120000 examples/TIP4P/gpu_dump/data.spce create mode 100644 examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1 create mode 100644 examples/TIP4P/gpu_dump/dump.force_gpu.19Dec19.tip4p.g++.1.gtx1070.dp create mode 100644 examples/TIP4P/gpu_dump/in.tip4p create mode 100644 examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1 create mode 100644 examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp delete mode 100644 examples/water/data.spce delete mode 100644 examples/water/data_file delete mode 100644 examples/water/in_massive diff --git a/examples/TIP4P/gpu_dump/data.spce b/examples/TIP4P/gpu_dump/data.spce new file mode 120000 index 0000000000..4c8051fdff --- /dev/null +++ b/examples/TIP4P/gpu_dump/data.spce @@ -0,0 +1 @@ +../../rdf-adf/data.spce \ No newline at end of file diff --git a/examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1 b/examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1 new file mode 100644 index 0000000000..faa6d3c117 --- /dev/null +++ b/examples/TIP4P/gpu_dump/dump.force_cpu.19Dec19.tip4p.g++.1 @@ -0,0 +1,9018 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +4500 +ITEM: BOX BOUNDS pp pp pp +2.6450000000000001e-02 3.5532800000000002e+01 +2.6450000000000001e-02 3.5532800000000002e+01 +2.6409999999999999e-02 3.5473599999999998e+01 +ITEM: ATOMS id type x y z fx fy fz +1 1 12.1247 28.092 22.2745 44.3296 17.0725 48.5356 +2 2 12.4974 28.7565 22.854 -24.598 -41.7029 -32.885 +3 2 11.5314 28.5784 21.7021 -26.0334 10.24 -23.1056 +4 1 1.17081 29.3781 23.7307 -74.0189 -7.00332 56.5394 +5 2 1.86259 29.4619 23.0745 28.6874 -4.77355 -53.1747 +6 2 0.455888 28.9379 23.2709 28.8474 14.4006 -7.70694 +7 1 29.6824 14.7369 21.6275 -6.84135 -10.4682 -14.9806 +8 2 30.5192 14.9459 21.2125 -6.0991 2.52794 20.3786 +9 2 29.7669 15.072 22.5202 13.979 5.65532 2.32707 +10 1 10.8733 7.00191 35.1099 71.1535 29.5945 64.996 +11 2 11.0641 6.25389 34.5439 -29.2143 -6.46229 -20.2952 +12 2 9.99418 7.27965 34.8524 -52.7015 -16.0671 -37.9354 +13 1 9.46552 6.437 19.7997 85.2674 -39.8413 10.9994 +14 2 9.09748 6.31006 18.9252 -72.8621 17.4338 -56.4264 +15 2 10.2738 5.92429 19.7966 -6.89627 25.8832 52.2923 +16 1 3.17887 29.6978 22.1201 11.0669 36.9603 2.15921 +17 2 3.20092 30.5775 21.7434 1.96842 -53.5324 1.10468 +18 2 3.38088 29.1173 21.3863 -1.13041 18.9593 -2.63733 +19 1 23.3853 11.3001 30.7823 -23.52 11.4998 -1.78141 +20 2 23.7233 10.5129 31.2094 -10.6549 -69.8744 42.1205 +21 2 24.1635 11.7415 30.442 31.685 49.5553 -38.1127 +22 1 11.0372 10.4605 30.1467 -38.6093 -16.0236 -66.6776 +23 2 10.974 11.4059 30.2831 -19.3275 67.6485 -7.84838 +24 2 11.5859 10.1503 30.8671 54.5017 -54.8943 68.1861 +25 1 26.2405 25.4087 21.068 -56.1074 83.4996 53.8252 +26 2 25.6867 26.079 21.4683 35.5039 -49.8834 28.2082 +27 2 26.1991 25.5923 20.1295 25.5629 -23.0759 -81.8338 +28 1 10.8412 35.3391 19.7844 2.25797 -26.5412 -45.6254 +29 2 10.2354 0.4972 19.4561 -48.2648 70.871 28.539 +30 2 11.0286 34.7886 19.024 33.3135 -41.853 25.3389 +31 1 20.0736 4.95841 33.6228 -61.0677 -13.7236 -95.3328 +32 2 19.8087 5.82724 33.9249 54.506 -38.052 50.8578 +33 2 20.6504 4.63009 34.3126 1.15025 57.2924 50.6838 +34 1 12.4393 28.5674 17.3981 33.9775 120.605 -49.4783 +35 2 12.7582 27.993 18.0943 -64.8698 -62.097 -14.4475 +36 2 11.6784 28.1105 17.0396 32.2849 -56.3428 67.7286 +37 1 14.8039 7.14276 1.42142 -7.78991 -28.0947 -44.4196 +38 2 14.8296 6.67781 0.58511 21.988 19.6957 -0.20597 +39 2 14.1583 6.66478 1.94198 -16.8612 -0.635684 46.5116 +40 1 15.8789 22.1828 24.1349 44.729 6.0878 18.5114 +41 2 16.0034 22.7047 23.3423 9.45233 -5.41322 19.0748 +42 2 16.6757 22.3276 24.6452 -62.1564 -2.11365 -46.4012 +43 1 13.2926 18.3041 12.3718 -21.6321 35.4491 -10.1185 +44 2 12.5784 18.6431 12.9115 9.10165 -10.6191 6.40125 +45 2 13.218 18.7831 11.5465 14.7856 -26.5319 15.1201 +46 1 20.2739 23.9416 15.503 27.5133 -80.7739 21.5233 +47 2 20.1962 24.62 14.8322 -14.4264 75.5043 -48.974 +48 2 20.6056 23.1764 15.0333 -10.3055 9.55818 35.1212 +49 1 30.1029 10.7821 14.2432 -141.04 -58.2559 25.7885 +50 2 29.4054 10.9741 13.6165 73.7261 15.4355 6.52542 +51 2 29.6831 10.2399 14.911 75.3093 38.8314 -27.5838 +52 1 19.7156 12.9895 25.4049 25.1117 -7.00757 -10.1087 +53 2 20.1589 13.3425 26.1764 19.8361 12.6508 10.0706 +54 2 18.8028 12.8923 25.6761 -46.6998 -11.9636 -2.64236 +55 1 4.22446 18.9933 32.6299 -12.2623 -33.6491 -3.58742 +56 2 4.01977 18.2262 32.0951 -0.65906 11.4759 13.4292 +57 2 3.40273 19.4824 32.6724 -7.13172 6.03869 -1.39336 +58 1 17.6728 30.8673 34.87 42.8216 130.59 -162.103 +59 2 17.2252 31.7134 34.8674 13.8991 -74.4356 51.5196 +60 2 18.1499 30.8456 34.0405 -35.2142 -46.045 103.968 +61 1 7.49176 27.8412 34.6561 -8.38477 -4.69264 -29.7059 +62 2 7.38276 27.3655 33.8327 3.64633 13.1076 44.1915 +63 2 7.82071 27.1851 35.2706 1.95624 -6.65514 -3.58729 +64 1 9.58253 8.75799 28.3877 116.709 -125.981 52.5075 +65 2 8.92109 8.98732 27.7349 -83.0107 68.6483 -51.5114 +66 2 9.58418 9.49606 28.9972 -27.4509 50.7129 1.40082 +67 1 18.1554 7.97905 4.0298 47.2833 37.721 -106.65 +68 2 17.6432 8.00694 3.22162 21.7418 4.14945 19.095 +69 2 17.5569 7.61234 4.68067 -67.2893 -44.6283 76.9492 +70 1 13.4544 10.3013 21.9454 112.071 76.0432 -129.691 +71 2 14.0936 10.9988 21.8003 -80.2192 -86.4066 17.6862 +72 2 13.1932 10.4017 22.8608 -32.0643 14.779 114.996 +73 1 28.7733 1.83557 6.23648 -33.7442 -50.1324 141.754 +74 2 29.5164 1.24498 6.11254 72.8233 -15.8851 -85.3405 +75 2 28.4822 1.6701 7.1332 -43.058 63.9581 -50.3394 +76 1 21.1742 3.00831 4.56194 0.158124 109.891 -61.1284 +77 2 21.0127 3.00272 5.5054 -3.77625 0.15944 20.7409 +78 2 21.1677 3.93514 4.32281 -4.10082 -117.387 36.7397 +79 1 15.8627 20.7772 10.347 -10.8751 -6.77505 -87.4378 +80 2 15.8439 20.002 10.9082 2.07226 -35.7907 75.1733 +81 2 15.7698 20.4328 9.45877 3.69478 48.5508 14.319 +82 1 19.3725 6.41188 28.333 42.8955 -47.4225 -74.3718 +83 2 19.8486 6.19566 27.5312 -2.00587 -66.9261 16.8146 +84 2 19.262 7.36203 28.2977 -43.4222 115.62 57.3684 +85 1 19.6982 26.8019 22.5666 -77.4398 127.696 -35.8514 +86 2 20.4868 26.5238 22.1007 51.2918 -45.295 0.540468 +87 2 19.5656 26.1306 23.236 21.0243 -78.6205 45.4993 +88 1 10.4486 1.95811 4.23832 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22.981 30.3965 7.89984 0.244518 -1.23007 0.476314 +4492 1 19.4825 19.1594 6.42054 2.91673 9.05689 -8.3853 +4493 2 19.0036 18.5381 5.87205 1.04646 3.76482 -1.27192 +4494 2 18.8796 19.8942 6.5334 2.07477 2.20963 -2.23813 +4495 1 33.0425 24.822 13.641 6.63183 6.2187 -2.78039 +4496 2 33.7809 24.3577 13.2468 -0.641414 -1.92179 0.68381 +4497 2 32.2751 24.3054 13.3949 -0.245517 -1.04267 4.99319 +4498 1 26.0476 6.03912 17.2588 1.74441 -5.97008 8.24573 +4499 2 26.4147 5.4419 17.9106 -0.885223 -2.61028 -1.33276 +4500 2 26.4184 5.74408 16.4271 1.8916 3.73175 0.920143 diff --git a/examples/TIP4P/gpu_dump/in.tip4p b/examples/TIP4P/gpu_dump/in.tip4p new file mode 100644 index 0000000000..b31960d203 --- /dev/null +++ b/examples/TIP4P/gpu_dump/in.tip4p @@ -0,0 +1,49 @@ +# sample script to compare and debug GPU accelerated tip4p water +# use '-sf gpu' to enables the GPU accelerated pair style +# without it the original lj/cut/tip4p/long from module KSPACE will be used + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +atom_modify map array + +pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 +pair_modify table 0 + +#long-range solver for TIP4P from module KSPACE works on CPU +suffix off +newton on +kspace_style pppm/tip4p 1.0e-5 +suffix on + +read_data data.spce + +pair_coeff * * 0.0 0.0 +pair_coeff 1 1 0.1852 3.1589 + +bond_coeff 1 0.0 0.9572 +angle_coeff 1 0.0 104.52 + +group water type 1 2 + +#maintain the water molecule rigid +fix 1 water shake 1.0e-4 200 0 b 1 a 1 +fix 2 water nve + +thermo 100 +thermo_style custom step etotal ke pe temp evdwl ecoul elong press +thermo_modify format float "%.15g" + +velocity water create 300 123 + +if $(is_active(package,gpu)) & + then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz"& + else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" +dump_modify 11 sort id + +timestep 1 + +run 1 diff --git a/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1 b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1 new file mode 100644 index 0000000000..57b0db597c --- /dev/null +++ b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (30 Oct 2019) +# + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +atom_modify map array + +pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 +pair_modify table 0 + +#long-range solver for TIP4P from module KSPACE works on CPU +suffix off +newton on +kspace_style pppm/tip4p 1.0e-5 +suffix on + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.00143709 secs + read_data CPU = 0.0185545 secs + +pair_coeff * * 0.0 0.0 +pair_coeff 1 1 0.1852 3.1589 + +bond_coeff 1 0.0 0.9572 +angle_coeff 1 0.0 104.52 + +group water type 1 2 +4500 atoms in group water + +#maintain the water molecule rigid +fix 1 water shake 1.0e-4 200 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 1500 = # of frozen angles +fix 2 water nve + +thermo 100 +thermo_style custom step etotal ke pe temp evdwl ecoul elong press +thermo_modify format float "%.15g" + +velocity water create 300 123 + +if $(is_active(package,gpu)) then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" +if 0 then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" +dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz +dump_modify 11 sort id + +timestep 1 + +run 1 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.342797 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00261362 + estimated relative force accuracy = 7.87083e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 79507 46656 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.3092 + ghost atom cutoff = 11.3092 + binsize = 5.6546, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/tip4p/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes +Step TotEng KinEng PotEng Temp E_vdwl E_coul E_long Press + 0 -6581.1098053463 2681.834801985 -9262.9446073313 300 3652.16918734499 90723.8782743546 -103638.992069031 20828.2770003273 + 1 -6293.09711304554 1787.55263217222 -8080.64974521776 199.96227554909 3652.66537554581 91910.2042281151 -103643.519348879 20986.2037813061 +Loop time of 0.0943946 on 1 procs for 1 steps with 4500 atoms + +Performance: 0.915 ns/day, 26.221 hours/ns, 10.594 timesteps/s +101.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.071838 | 0.071838 | 0.071838 | 0.0 | 76.10 +Bond | 1.974e-06 | 1.974e-06 | 1.974e-06 | 0.0 | 0.00 +Kspace | 0.012686 | 0.012686 | 0.012686 | 0.0 | 13.44 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00012462 | 0.00012462 | 0.00012462 | 0.0 | 0.13 +Output | 0.0093175 | 0.0093175 | 0.0093175 | 0.0 | 9.87 +Modify | 0.00038138 | 0.00038138 | 0.00038138 | 0.0 | 0.40 +Other | | 4.484e-05 | | | 0.05 + +Nlocal: 4500 ave 4500 max 4500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 15219 ave 15219 max 15219 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.37151e+06 ave 1.37151e+06 max 1.37151e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1371514 +Ave neighs/atom = 304.781 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp new file mode 100644 index 0000000000..4441a448da --- /dev/null +++ b/examples/TIP4P/gpu_dump/log.19Dec19.tip4p.g++.1.gtx1070.dp @@ -0,0 +1,120 @@ +LAMMPS (30 Oct 2019) +package gpu 1 +# + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +atom_modify map array + +pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 +pair_modify table 0 + +#long-range solver for TIP4P from module KSPACE works on CPU +suffix off +newton on +kspace_style pppm/tip4p 1.0e-5 +suffix on + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000921346 secs + read_data CPU = 0.0115216 secs + +pair_coeff * * 0.0 0.0 +pair_coeff 1 1 0.1852 3.1589 + +bond_coeff 1 0.0 0.9572 +angle_coeff 1 0.0 104.52 + +group water type 1 2 +4500 atoms in group water + +#maintain the water molecule rigid +fix 1 water shake 1.0e-4 200 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 1500 = # of frozen angles +fix 2 water nve + +thermo 100 +thermo_style custom step etotal ke pe temp evdwl ecoul elong press +thermo_modify format float "%.15g" + +velocity water create 300 123 + +if $(is_active(package,gpu)) then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" +if 1 then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" +dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz +dump_modify 11 sort id + +timestep 1 + +run 1 +PPPM initialization ... + extracting TIP4P info from pair style + using polynomial approximation for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.342797 + grid = 36 36 36 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00261362 + estimated relative force accuracy = 7.87083e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 79507 46656 +WARNING: Increasing communication cutoff for TIP4P GPU style (../pair_lj_cut_tip4p_long_gpu.cpp:220) +Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes +Step TotEng KinEng PotEng Temp E_vdwl E_coul E_long Press + 0 -6581.10980534572 2681.834801985 -9262.94460733072 300 3652.169187345 90723.8782743551 -103638.992069031 20828.2770003278 + 1 -6293.09711304691 1787.55263217221 -8080.64974521913 199.96227554909 3652.6653755458 91910.2042281137 -103643.519348879 20986.203781307 +Loop time of 0.0230916 on 1 procs for 1 steps with 4500 atoms + +Performance: 3.742 ns/day, 6.414 hours/ns, 43.306 timesteps/s +103.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.000606 | 0.000606 | 0.000606 | 0.0 | 2.62 +Bond | 1.682e-06 | 1.682e-06 | 1.682e-06 | 0.0 | 0.01 +Kspace | 0.012588 | 0.012588 | 0.012588 | 0.0 | 54.51 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00015025 | 0.00015025 | 0.00015025 | 0.0 | 0.65 +Output | 0.0093124 | 0.0093124 | 0.0093124 | 0.0 | 40.33 +Modify | 0.00039674 | 0.00039674 | 0.00039674 | 0.0 | 1.72 +Other | | 3.623e-05 | | | 0.16 + +Nlocal: 4500 ave 4500 max 4500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 16834 ave 16834 max 16834 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 2 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/water/data.spce b/examples/water/data.spce deleted file mode 100644 index 1e8a4a0913..0000000000 --- a/examples/water/data.spce +++ /dev/null @@ -1,9029 +0,0 @@ -LAMMPS Atom File - - 4500 atoms - 3000 bonds - 1500 angles - 0 dihedrals - 0 impropers - - 2 atom types - 1 bond types - 1 angle types - - 0.02645 35.53280 xlo xhi - 0.02645 35.53280 ylo yhi - 0.02641 35.47360 zlo zhi - -Masses - - 1 15.9994 - 2 1.00794 - -Atoms - - 1 1 1 -0.8472 12.12456 28.09298 22.27452 0 1 0 - 2 1 2 0.4236 12.53683 28.75606 22.89928 0 1 0 - 3 1 2 0.4236 11.49482 28.56390 21.65678 0 1 0 - 4 2 1 -0.8472 1.17079 29.37777 23.72984 1 -1 0 - 5 2 2 0.4236 1.91804 29.48483 23.07399 1 -1 0 - 6 2 2 0.4236 0.40074 28.91964 23.28586 1 -1 0 - 7 3 1 -0.8472 29.68313 14.73733 21.62793 -1 0 0 - 8 3 2 0.4236 30.54284 14.93741 21.15800 -1 0 0 - 9 3 2 0.4236 29.73135 15.07344 22.56848 -1 0 0 - 10 4 1 -0.8472 10.87272 7.00153 35.10920 0 1 0 - 11 4 2 0.4236 11.11057 6.21663 34.53712 0 1 0 - 12 4 2 0.4236 9.95658 7.32301 34.86983 0 1 0 - 13 5 1 -0.8472 9.46588 6.43648 19.79899 0 1 0 - 14 5 2 0.4236 9.04840 6.32936 18.89668 0 1 0 - 15 5 2 0.4236 10.31722 5.91326 19.83657 0 1 0 - 16 6 1 -0.8472 3.17905 29.69801 22.11922 0 0 0 - 17 6 2 0.4236 3.19240 30.63289 21.76465 0 0 0 - 18 6 2 0.4236 3.38651 29.05797 21.37944 0 0 0 - 19 7 1 -0.8472 23.38618 11.29979 30.78238 0 0 0 - 20 7 2 0.4236 23.69882 10.46688 31.23897 0 0 0 - 21 7 2 0.4236 24.17354 11.79208 30.41132 0 0 0 - 22 8 1 -0.8472 11.03761 10.46106 30.14741 0 1 0 - 23 8 2 0.4236 10.94682 11.45112 30.25464 0 1 0 - 24 8 2 0.4236 11.60678 10.09680 30.88450 0 1 0 - 25 9 1 -0.8472 26.24001 25.40937 21.06754 0 0 0 - 26 9 2 0.4236 25.67045 26.09258 21.52442 0 0 0 - 27 9 2 0.4236 26.22311 25.56759 20.08030 0 0 0 - 28 10 1 -0.8472 10.84087 35.33915 19.78347 0 -1 0 - 29 10 2 0.4236 10.20697 0.54421 19.48018 0 0 0 - 30 10 2 0.4236 11.06253 34.74012 19.01405 0 -1 0 - 31 11 1 -0.8472 20.07383 4.95885 33.62365 0 1 0 - 32 11 2 0.4236 19.77359 5.87080 33.90322 0 1 0 - 33 11 2 0.4236 20.68149 4.57954 34.32139 0 1 0 - 34 12 1 -0.8472 12.43897 28.56656 17.39837 0 0 0 - 35 12 2 0.4236 12.80348 27.99505 18.13354 0 0 0 - 36 12 2 0.4236 11.63887 28.12177 16.99597 0 0 0 - 37 13 1 -0.8472 14.80338 7.14199 1.42116 0 0 0 - 38 13 2 0.4236 14.86001 6.68442 0.53382 0 0 0 - 39 13 2 0.4236 14.13589 6.67036 1.99737 0 0 0 - 40 14 1 -0.8472 15.87968 22.18330 24.13468 1 -1 0 - 41 14 2 0.4236 15.97100 22.71526 23.29285 1 -1 0 - 42 14 2 0.4236 16.69618 22.30846 24.69826 1 -1 0 - 43 15 1 -0.8472 13.29194 18.30473 12.37157 1 0 0 - 44 15 2 0.4236 12.55838 18.63231 12.96701 1 0 0 - 45 15 2 0.4236 13.24823 18.78335 11.49467 1 0 0 - 46 16 1 -0.8472 20.27409 23.94157 15.50212 0 0 0 - 47 16 2 0.4236 20.17851 24.67734 14.83167 0 0 0 - 48 16 2 0.4236 20.62006 23.12024 15.04857 0 0 0 - 49 17 1 -0.8472 30.10203 10.78182 14.24321 1 0 0 - 50 17 2 0.4236 29.40171 11.00523 13.56532 1 0 0 - 51 17 2 0.4236 29.70120 10.21329 14.96159 1 0 0 - 52 18 1 -0.8472 19.71525 12.98975 25.40578 0 0 0 - 53 18 2 0.4236 20.21522 13.35852 26.18938 0 0 0 - 54 18 2 0.4236 18.75253 12.87297 25.64962 0 0 0 - 55 19 1 -0.8472 4.22362 18.99305 32.62946 1 0 0 - 56 19 2 0.4236 4.05067 18.17865 32.07556 1 0 0 - 57 19 2 0.4236 3.38513 19.53353 32.69833 1 0 0 - 58 20 1 -0.8472 17.67279 30.86798 34.86933 1 -1 0 - 59 20 2 0.4236 17.18866 31.74218 34.90528 1 -1 0 - 60 20 2 0.4236 18.18607 30.80612 34.01339 1 -1 0 - 61 21 1 -0.8472 7.49194 27.84024 34.65598 0 0 0 - 62 21 2 0.4236 7.36412 27.37987 33.77752 0 0 0 - 63 21 2 0.4236 7.83650 27.18529 35.32848 0 0 0 - 64 22 1 -0.8472 9.58199 8.75878 28.38767 0 0 0 - 65 22 2 0.4236 8.89931 8.96106 27.68557 0 0 0 - 66 22 2 0.4236 9.61451 9.50981 29.04713 0 0 0 - 67 23 1 -0.8472 18.15447 7.97877 4.02967 1 0 0 - 68 23 2 0.4236 17.65379 8.02465 3.16529 1 0 0 - 69 23 2 0.4236 17.56073 7.59903 4.73904 1 0 0 - 70 24 1 -0.8472 13.45467 10.30195 21.94603 0 0 0 - 71 24 2 0.4236 14.12655 11.01716 21.75366 0 0 0 - 72 24 2 0.4236 13.15542 10.37304 22.89754 0 0 0 - 73 25 1 -0.8472 28.77370 1.83495 6.23711 0 0 0 - 74 25 2 0.4236 29.55410 1.23316 6.06742 0 0 0 - 75 25 2 0.4236 28.43863 1.69170 7.16831 0 0 0 - 76 26 1 -0.8472 21.17410 3.00906 4.56251 0 1 0 - 77 26 2 0.4236 21.00772 2.96011 5.54734 0 1 0 - 78 26 2 0.4236 21.17488 3.96581 4.27178 0 1 0 - 79 27 1 -0.8472 15.86257 20.77629 10.34675 1 -1 0 - 80 27 2 0.4236 15.84751 19.99231 10.96732 1 -1 0 - 81 27 2 0.4236 15.76759 20.45695 9.40393 1 -1 0 - 82 28 1 -0.8472 19.37283 6.41248 28.33230 0 0 0 - 83 28 2 0.4236 19.86925 6.14505 27.50645 0 0 0 - 84 28 2 0.4236 19.23659 7.40311 28.33322 0 0 0 - 85 29 1 -0.8472 19.69874 26.80111 22.56675 -1 -1 0 - 86 29 2 0.4236 20.51873 26.54536 22.05471 -1 -1 0 - 87 29 2 0.4236 19.52519 26.12131 23.27927 -1 -1 0 - 88 30 1 -0.8472 10.44934 1.95847 4.23874 1 1 0 - 89 30 2 0.4236 10.99436 1.49085 4.93460 1 1 0 - 90 30 2 0.4236 10.84502 2.85816 4.05448 1 1 0 - 91 31 1 -0.8472 6.35411 29.19722 23.17920 0 0 0 - 92 31 2 0.4236 5.50252 29.65394 23.43641 0 0 0 - 93 31 2 0.4236 7.01350 29.87731 22.85887 0 0 0 - 94 32 1 -0.8472 27.70305 33.63868 1.45545 0 0 0 - 95 32 2 0.4236 27.45511 34.56848 1.72731 0 0 0 - 96 32 2 0.4236 28.23820 33.21008 2.18338 0 0 0 - 97 33 1 -0.8472 34.54150 25.90721 10.97268 0 0 0 - 98 33 2 0.4236 34.26945 25.07242 10.49403 0 0 0 - 99 33 2 0.4236 34.74630 26.62266 10.30478 0 0 0 - 100 34 1 -0.8472 35.13701 10.35159 32.75388 -1 0 0 - 101 34 2 0.4236 35.31674 9.89658 31.88174 -1 0 0 - 102 34 2 0.4236 35.40693 9.74994 33.50557 -1 0 0 - 103 35 1 -0.8472 19.45549 25.22953 13.06888 1 0 0 - 104 35 2 0.4236 18.63554 25.79082 12.95680 1 0 0 - 105 35 2 0.4236 19.57263 24.64638 12.26505 1 0 0 - 106 36 1 -0.8472 8.76637 34.60601 24.20146 0 0 0 - 107 36 2 0.4236 9.50956 34.70873 24.86259 0 0 0 - 108 36 2 0.4236 9.11640 34.17220 23.37125 0 0 0 - 109 37 1 -0.8472 18.52185 34.00287 24.76220 0 0 0 - 110 37 2 0.4236 19.50193 33.87409 24.61123 0 0 0 - 111 37 2 0.4236 18.00811 33.44318 24.11196 0 0 0 - 112 38 1 -0.8472 5.46879 16.75651 12.09359 0 -1 0 - 113 38 2 0.4236 5.19937 17.67659 11.80934 0 -1 0 - 114 38 2 0.4236 5.65240 16.75172 13.07654 0 -1 0 -115 39 1 -0.8472 26.78187 26.54273 35.17124 1 0 0 -116 39 2 0.4236 27.38399 26.93341 0.42029 1 0 1 -117 39 2 0.4236 27.18089 25.69431 34.82353 1 0 0 - 118 40 1 -0.8472 14.04248 15.27305 12.41517 0 0 0 - 119 40 2 0.4236 14.36157 15.76500 13.22517 0 0 0 - 120 40 2 0.4236 14.30963 15.77579 11.59307 0 0 0 - 121 41 1 -0.8472 6.75576 6.34672 6.04938 1 1 0 - 122 41 2 0.4236 7.58170 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34.72609 1 0 0 - 1881 627 2 0.4236 4.56619 35.46296 34.01332 1 0 0 - 1882 628 1 -0.8472 2.50288 12.28157 26.08722 0 0 0 - 1883 628 2 0.4236 3.13155 12.43414 25.32471 0 0 0 - 1884 628 2 0.4236 2.99882 11.86718 26.85029 0 0 0 - 1885 629 1 -0.8472 11.00864 34.29008 8.17472 1 0 0 - 1886 629 2 0.4236 10.75288 34.35239 9.13942 1 0 0 - 1887 629 2 0.4236 11.92072 33.88754 8.09702 1 0 0 - 1888 630 1 -0.8472 10.46049 16.76421 26.41355 1 0 0 - 1889 630 2 0.4236 10.39178 17.07209 27.36247 1 0 0 - 1890 630 2 0.4236 11.33817 17.05388 26.03185 1 0 0 - 1891 631 1 -0.8472 17.21021 4.69788 34.67997 0 0 0 - 1892 631 2 0.4236 18.05686 4.48907 34.19055 0 0 0 - 1893 631 2 0.4236 16.82710 3.85507 35.05788 0 0 0 - 1894 632 1 -0.8472 6.97884 35.13516 32.26371 1 0 0 - 1895 632 2 0.4236 7.59758 34.77477 32.96174 1 0 0 - 1896 632 2 0.4236 6.61568 0.51094 32.56360 1 1 0 - 1897 633 1 -0.8472 30.26859 4.69039 18.04698 -1 1 0 - 1898 633 2 0.4236 29.55779 4.00235 17.90097 -1 1 0 - 1899 633 2 0.4236 30.81486 4.44085 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35.09444 16.48223 -1 -1 0 - 1919 640 2 0.4236 32.98099 34.62132 16.64370 -1 -1 0 - 1920 640 2 0.4236 32.28074 0.41008 15.93745 -1 0 0 - 1921 641 1 -0.8472 5.27734 31.52491 24.59110 0 0 0 - 1922 641 2 0.4236 5.60492 31.56543 25.53502 0 0 0 - 1923 641 2 0.4236 5.51573 32.37348 24.11884 0 0 0 - 1924 642 1 -0.8472 25.79032 25.41548 18.29376 -1 -1 0 - 1925 642 2 0.4236 25.40295 24.65387 17.77428 -1 -1 0 - 1926 642 2 0.4236 25.77416 26.24352 17.73341 -1 -1 0 - 1927 643 1 -0.8472 4.93641 22.51784 12.73054 0 0 0 - 1928 643 2 0.4236 4.69948 21.69044 13.23963 0 0 0 - 1929 643 2 0.4236 4.10361 23.03009 12.52080 0 0 0 - 1930 644 1 -0.8472 12.37112 3.40763 24.86826 0 1 0 - 1931 644 2 0.4236 11.49379 3.77028 25.18239 0 1 0 - 1932 644 2 0.4236 12.78779 4.05198 24.22706 0 1 0 - 1933 645 1 -0.8472 17.22029 21.06776 32.22767 0 -1 0 - 1934 645 2 0.4236 16.31836 21.34141 31.89361 0 -1 0 - 1935 645 2 0.4236 17.79546 20.80136 31.45424 0 -1 0 - 1936 646 1 -0.8472 25.41708 13.65890 27.43081 -1 1 0 - 1937 646 2 0.4236 25.98599 14.41622 27.11030 -1 1 0 - 1938 646 2 0.4236 25.01532 13.18819 26.64533 -1 1 0 - 1939 647 1 -0.8472 31.34632 0.92208 6.09316 0 0 0 - 1940 647 2 0.4236 31.49282 0.15259 5.47156 0 0 0 - 1941 647 2 0.4236 31.97499 1.66376 5.85935 0 0 0 - 1942 648 1 -0.8472 14.52004 27.14727 0.85218 -1 0 0 - 1943 648 2 0.4236 15.06648 27.88580 0.45734 -1 0 0 - 1944 648 2 0.4236 14.58562 27.18061 1.84945 -1 0 0 - 1945 649 1 -0.8472 28.87721 13.80291 31.40189 -1 0 0 - 1946 649 2 0.4236 29.22211 14.24724 32.22866 -1 0 0 - 1947 649 2 0.4236 28.79132 14.47981 30.67082 -1 0 0 - 1948 650 1 -0.8472 32.29796 1.69820 30.01991 0 -1 0 - 1949 650 2 0.4236 33.00137 1.81610 29.31905 0 -1 0 - 1950 650 2 0.4236 31.71924 2.51309 30.05174 0 -1 0 - 1951 651 1 -0.8472 12.62275 8.26297 20.33641 0 0 0 - 1952 651 2 0.4236 12.83214 8.94927 21.03291 0 0 0 - 1953 651 2 0.4236 12.11033 8.68982 19.59131 0 0 0 - 1954 652 1 -0.8472 12.52870 25.44736 7.87215 0 -1 0 - 1955 652 2 0.4236 13.00949 24.63086 8.19160 0 -1 0 - 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-0.8472 29.67656 34.06660 9.42289 -1 0 0 - 1976 659 2 0.4236 29.37866 33.82615 10.34668 -1 0 0 - 1977 659 2 0.4236 30.23579 34.89486 9.45798 -1 0 0 - 1978 660 1 -0.8472 17.39594 25.01387 9.24906 0 0 0 - 1979 660 2 0.4236 18.05931 25.56908 8.74748 0 0 0 - 1980 660 2 0.4236 17.77142 24.09901 9.39751 0 0 0 - 1981 661 1 -0.8472 11.13962 14.07290 32.95291 1 1 0 - 1982 661 2 0.4236 12.10521 14.31041 33.05855 1 1 0 - 1983 661 2 0.4236 10.89910 13.35632 33.60762 1 1 0 - 1984 662 1 -0.8472 1.12560 32.01749 27.53520 1 -1 0 - 1985 662 2 0.4236 0.50802 31.29622 27.84873 1 -1 0 - 1986 662 2 0.4236 1.59583 31.71636 26.70563 1 -1 0 - 1987 663 1 -0.8472 16.74625 10.36654 22.14588 0 0 0 - 1988 663 2 0.4236 17.64843 10.13447 22.50939 0 0 0 - 1989 663 2 0.4236 16.51070 11.30163 22.41056 0 0 0 - 1990 664 1 -0.8472 3.76112 22.81755 16.72253 1 0 0 - 1991 664 2 0.4236 3.76488 23.70592 16.26345 1 0 0 - 1992 664 2 0.4236 4.62662 22.34826 16.54749 1 0 0 - 1993 665 1 -0.8472 1.85948 2.74210 27.37838 0 0 0 - 1994 665 2 0.4236 2.54531 2.13125 27.77390 0 0 0 - 1995 665 2 0.4236 2.26198 3.24393 26.61279 0 0 0 - 1996 666 1 -0.8472 20.97424 33.57107 23.88091 0 -1 0 - 1997 666 2 0.4236 21.63334 32.88392 24.18640 0 -1 0 - 1998 666 2 0.4236 21.20496 33.86510 22.95340 0 -1 0 - 1999 667 1 -0.8472 14.93408 6.66163 21.35215 0 0 0 - 2000 667 2 0.4236 14.05135 6.86086 20.92664 0 0 0 - 2001 667 2 0.4236 15.24543 5.75568 21.06534 0 0 0 - 2002 668 1 -0.8472 22.24661 5.18993 17.87120 -1 0 0 - 2003 668 2 0.4236 21.88334 5.84047 17.20429 -1 0 0 - 2004 668 2 0.4236 23.18057 5.45019 18.11607 -1 0 0 - 2005 669 1 -0.8472 31.73682 29.92390 26.37363 0 0 0 - 2006 669 2 0.4236 32.14422 30.71878 26.82324 0 0 0 - 2007 669 2 0.4236 32.44996 29.40671 25.90048 0 0 0 - 2008 670 1 -0.8472 24.55434 23.28950 6.20609 0 0 0 - 2009 670 2 0.4236 25.36818 22.74753 5.99656 0 0 0 - 2010 670 2 0.4236 24.07519 22.88402 6.98448 0 0 0 - 2011 671 1 -0.8472 25.88342 13.36903 31.69745 -1 0 0 - 2012 671 2 0.4236 26.03190 12.91533 30.81878 -1 0 0 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4438 4440 - 1481 1 4442 4441 4443 - 1482 1 4445 4444 4446 - 1483 1 4448 4447 4449 - 1484 1 4451 4450 4452 - 1485 1 4454 4453 4455 - 1486 1 4457 4456 4458 - 1487 1 4460 4459 4461 - 1488 1 4463 4462 4464 - 1489 1 4466 4465 4467 - 1490 1 4469 4468 4470 - 1491 1 4472 4471 4473 - 1492 1 4475 4474 4476 - 1493 1 4478 4477 4479 - 1494 1 4481 4480 4482 - 1495 1 4484 4483 4485 - 1496 1 4487 4486 4488 - 1497 1 4490 4489 4491 - 1498 1 4493 4492 4494 - 1499 1 4496 4495 4497 - 1500 1 4499 4498 4500 diff --git a/examples/water/data_file b/examples/water/data_file deleted file mode 100644 index 2f9d10f9d9..0000000000 --- a/examples/water/data_file +++ /dev/null @@ -1,19 +0,0 @@ -# data - -3 atoms - -1 atom types - --10 10 xlo xhi --10 10 ylo yhi --10 10 zlo zhi - -Masses - -1 1.00794 - -Atoms - -1 1 0 0 0 -2 1 1.5 0 0 -3 1 0 1.5 0 diff --git a/examples/water/in_massive b/examples/water/in_massive deleted file mode 100644 index 22d4e0c661..0000000000 --- a/examples/water/in_massive +++ /dev/null @@ -1,80 +0,0 @@ -#LAMMPS input file -#All informations can be find on http://lammps.sandia.gov/ - -#choose the system of unit (real, metal, SI...) -units real - -#define the boundary conditions, periodic here -boundary p p p - -#define the atom style, bond style and angle style -atom_style full -bond_style harmonic -angle_style harmonic -atom_modify map array - -#comm_modify cutoff 15 -#atom_modify first water -#neigh_modify cluster yes - -#choose the interaction between water molecules: -pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 -pair_modify table 0 -#water model is TIP4P/2005 -#water molecules less than 1nm from each other interact via a cut lennard jones potential -#water molecules interact via coulomb interactions calculated in real or conjugate space depending on the distance separating molecules - -#define the long-range solver (here for long range coulombic interaction) -suffix off -newton on -kspace_style pppm/tip4p 1.0e-5 -suffix on - -#neighbor 5.0 bin -#neigh_modify every 1 check yes - -#import the initial position of atoms, the coordinates of the box, etc -read_data data.spce -replicate 2 2 2 - -#define the pair coeff for LJ interaction -pair_coeff * * 0.0 0.0 -pair_coeff 1 1 0.1852 3.1589 - -#define the coef for water molecule (distances between O-H and angle between H-O-H atoms) -bond_coeff 1 0.0 0.9572 -angle_coeff 1 0.0 104.52 - -#define groups -group water type 1 2 - -#maintain the water molecule rigid -fix 1 water shake 1.0e-4 200 0 b 1 a 1 - -#udate position and velocity each timesteps using constant NVE integration -fix 2 water nve - -#apply Langevin thermostat on water molecules -#fix 3 water langevin 300.0 300.0 100.0 123 - -#choose how often you want thermodynamic info to be print during the computation -thermo 1000 -thermo_modify flush yes -thermo_style custom step etotal ke pe temp evdwl ecoul elong press -#thermo_modify format float "%.15g" -#give an initial random velocity to water molecule (corresponding to a temperature equal to 300K) -velocity water create 300 123 - -#print the position of atoms to visualise it with VMD for example -#dump 4 all atom 1 dump.lammpstrj -#dump_modify 4 flush yes - -#if $(is_active(package,gpu)) & -# then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz"& -# else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" - -#choose the timestep, 2fs is a common choice -timestep 1 - -#run during 50000 timestep (0.1 ns) -run 50000 From 337b0fd6495b30272b61af8eff27567d7daa8428 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 22 Dec 2019 20:20:12 +0300 Subject: [PATCH 11/12] Fix 'sametag' transfer --- lib/gpu/lal_lj_tip4p_long.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 200f185e63..874cda718c 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -259,9 +259,9 @@ void LJTIP4PLongT::copy_relations_data(int n, int* tag, int *map_array, ucl_copy(this->tag, host_tag_write, nall, false); host_tag_write.resize_ib(max_same); - this->atom_sametag.resize_ib(nall); - for(int i=0; iatom_sametag, host_tag_write, nall, false); + this->atom_sametag.resize_ib(max_same); + for(int i=0; iatom_sametag, host_tag_write, max_same, false); host_tag_write.resize_ib(map_size); this->map_array.resize_ib(map_size); From e8a941a0b91d5511931b01e65141352dbd1a2e03 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Wed, 8 Jan 2020 01:48:47 +0300 Subject: [PATCH 12/12] Remove unnecessary data transfer from tip4p/gpu pairstyle init Such data transfer is performed at each timestep, so it does not belong to the initialization --- lib/gpu/lal_lj_tip4p_long.cpp | 20 ++------------------ lib/gpu/lal_lj_tip4p_long.h | 4 +--- lib/gpu/lal_lj_tip4p_long_ext.cpp | 13 ++++--------- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 10 ++++------ 4 files changed, 11 insertions(+), 36 deletions(-) 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);