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();