diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index fd9fc7f272..4e8a95937c 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -180,6 +180,8 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist, if (!success) return NULL; + _nall = nall; + // originally the requirement that nall == nlist was enforced // to allow direct indexing neighbors of neighbors after re-arrangement // nbor->get_host3(nall,nlist,ilist,numj,firstneigh,block_size()); @@ -214,6 +216,8 @@ inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum, return 0; atom->cast_copy_x(host_x,host_type); + _nall = nall; + int mn; nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag, nspecial, special, success, mn); diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h index d03a7521cd..fde1936b25 100644 --- a/lib/gpu/lal_base_three.h +++ b/lib/gpu/lal_base_three.h @@ -74,7 +74,7 @@ class BaseThree { } /// Check if there is enough storage for neighbors and realloc if not - /** \param nlocal number of particles whose nbors must be stored on device + /** \param inum number of particles whose nbors must be stored on device * \param max_nbors maximum number of neighbors * \param success set to false if insufficient memory * \note olist_size=total number of local particles **/ @@ -83,7 +83,7 @@ class BaseThree { } /// Check if there is enough storage for neighbors and realloc if not - /** \param nlocal number of particles whose nbors must be stored on device + /** \param inum number of particles whose nbors must be stored on device * \param host_inum number of particles whose nbors need to copied to host * \param max_nbors current maximum number of neighbors * \note host_inum is 0 if the host is performing neighboring @@ -203,7 +203,7 @@ class BaseThree { int _block_pair, _block_size, _threads_per_atom, _end_command_queue; int _gpu_nbor; double _max_bytes, _max_an_bytes; - int _max_nbors, _ainum; + int _max_nbors, _ainum, _nall; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index d830499257..cb4a3fdbd6 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -225,151 +225,6 @@ double TersoffT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, 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) { - 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); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nlist; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffT::compute(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) { - 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); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nall; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -400,6 +255,13 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + nbor_pitch=this->nbor->nbor_pitch(); GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); diff --git a/lib/gpu/lal_tersoff.h b/lib/gpu/lal_tersoff.h index 5e2bedfeef..fd01af031a 100644 --- a/lib/gpu/lal_tersoff.h +++ b/lib/gpu/lal_tersoff.h @@ -47,21 +47,6 @@ class Tersoff : public BaseThree { const double* h, const double* gamma, const double* beta, const double* powern, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, 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); - - /// 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 **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); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index ba1804c37e..02000d77d3 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -225,175 +225,6 @@ double TersoffMT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffMT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, 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) { - 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); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nlist; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffMT::compute(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) { - 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); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nall; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -424,6 +255,13 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + nbor_pitch=this->nbor->nbor_pitch(); GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); diff --git a/lib/gpu/lal_tersoff_mod.h b/lib/gpu/lal_tersoff_mod.h index 286a23fa6f..ab1560d951 100644 --- a/lib/gpu/lal_tersoff_mod.h +++ b/lib/gpu/lal_tersoff_mod.h @@ -47,21 +47,6 @@ class TersoffMod : public BaseThree { const double* h, const double* beta, const double* powern, const double* powern_del, const double* ca1, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, 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); - - /// 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 **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); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 6efa8b9487..33edabd799 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -250,175 +250,6 @@ double TersoffZT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffZT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, 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) { - 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); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nlist; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffZT::compute(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) { - 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); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nall; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -449,6 +280,13 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + nbor_pitch=this->nbor->nbor_pitch(); GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); diff --git a/lib/gpu/lal_tersoff_zbl.h b/lib/gpu/lal_tersoff_zbl.h index a5f1ace754..0e6cac9587 100644 --- a/lib/gpu/lal_tersoff_zbl.h +++ b/lib/gpu/lal_tersoff_zbl.h @@ -49,21 +49,6 @@ class TersoffZBL : public BaseThree { const double* ZBLcut, const double* ZBLexpscale, const double global_e, const double global_a_0, const double global_epsilon_0, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, 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); - - /// 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 **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); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear();