Homec4science
Diffusion lammps (master) Browse

lammps/src/USER-CUDA/cuda.cpp
0eb045dc6a13master

Last Change
Raw File

cuda.cpp
View Options

/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#include <cstdlib>
#include <cstdio>
#include <cstring>
#include "cuda.h"
#include "atom.h"
#include "domain.h"
#include "force.h"
#include "pair.h"
#include "update.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "universe.h"
#include "input.h"
#include "atom_masks.h"
#include "error.h"
#include "cuda_neigh_list.h"
//#include "pre_binning_cu.h"
//#include "reverse_binning_cu.h"
#include <ctime>
#include <cmath>
#include "cuda_pair_cu.h"
#include "cuda_cu.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
Cuda::Cuda(LAMMPS* lmp) : Pointers(lmp)
{
cuda_exists = true;
lmp->cuda = this;
if (universe->me == 0) printf("# Using LAMMPS_CUDA \n");
shared_data.me = universe->me;
device_set = false;
devicelist = NULL;
Cuda_Cuda_GetCompileSettings(&shared_data);
if(shared_data.compile_settings.prec_glob != sizeof(CUDA_FLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: Global Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_glob, sizeof(CUDA_FLOAT) / 4);
if(shared_data.compile_settings.prec_x != sizeof(X_FLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: X Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_x, sizeof(X_FLOAT) / 4);
if(shared_data.compile_settings.prec_v != sizeof(V_FLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: V Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_v, sizeof(V_FLOAT) / 4);
if(shared_data.compile_settings.prec_f != sizeof(F_FLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: F Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_f, sizeof(F_FLOAT) / 4);
if(shared_data.compile_settings.prec_pppm != sizeof(PPPM_FLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: PPPM Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_pppm, sizeof(PPPM_FLOAT) / 4);
if(shared_data.compile_settings.prec_fft != sizeof(FFT_FLOAT) / 4) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: FFT Precision: cuda %i cpp %i\n\n", shared_data.compile_settings.prec_fft, sizeof(FFT_FLOAT) / 4);
#ifdef FFT_CUFFT
if(shared_data.compile_settings.cufft != 1) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: cufft: cuda %i cpp %i\n\n", shared_data.compile_settings.cufft, 1);
#else
if(shared_data.compile_settings.cufft != 0) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: cufft: cuda %i cpp %i\n\n", shared_data.compile_settings.cufft, 0);
#endif
if(shared_data.compile_settings.arch != CUDA_ARCH) printf("\n\n # CUDA WARNING: Compile Settings of cuda and cpp code differ! \n # CUDA WARNING: arch: cuda %i cpp %i\n\n", shared_data.compile_settings.cufft, CUDA_ARCH);
cu_x = 0;
cu_v = 0;
cu_f = 0;
cu_tag = 0;
cu_type = 0;
cu_mask = 0;
cu_image = 0;
cu_xhold = 0;
cu_q = 0;
cu_rmass = 0;
cu_mass = 0;
cu_virial = 0;
cu_eatom = 0;
cu_vatom = 0;
cu_radius = 0;
cu_density = 0;
cu_omega = 0;
cu_torque = 0;
cu_special = 0;
cu_nspecial = 0;
cu_molecule = 0;
cu_x_type = 0;
x_type = 0;
cu_v_radius = 0;
v_radius = 0;
cu_omega_rmass = 0;
omega_rmass = 0;
binned_id = 0;
cu_binned_id = 0;
binned_idnew = 0;
cu_binned_idnew = 0;
cu_map_array = 0;
copy_buffer = 0;
copy_buffersize = 0;
neighbor_decide_by_integrator = 0;
pinned = true;
debugdata = 0;
finished_setup = false;
begin_setup = false;
finished_run = false;
setSharedDataZero();
uploadtime = 0;
downloadtime = 0;
dotiming = false;
dotestatom = false;
testatom = 0;
oncpu = true;
self_comm = 0;
MYDBG(printf("# CUDA: Cuda::Cuda Done...\n");)
//cCudaData<double, float, yx >
}
/* ---------------------------------------------------------------------- */
Cuda::~Cuda()
{
print_timings();
if (universe->me == 0) printf("# CUDA: Free memory...\n");
delete [] devicelist;
delete cu_q;
delete cu_x;
delete cu_v;
delete cu_f;
delete cu_tag;
delete cu_type;
delete cu_mask;
delete cu_image;
delete cu_xhold;
delete cu_mass;
delete cu_rmass;
delete cu_virial;
delete cu_eng_vdwl;
delete cu_eng_coul;
delete cu_extent;
delete cu_eatom;
delete cu_vatom;
delete cu_radius;
delete cu_density;
delete cu_omega;
delete cu_torque;
delete cu_molecule;
delete cu_x_type;
delete [] x_type;
delete cu_v_radius;
delete [] v_radius;
delete cu_omega_rmass;
delete [] omega_rmass;
delete cu_debugdata;
delete[] debugdata;
delete cu_map_array;
std::map<NeighList*, CudaNeighList*>::iterator p = neigh_lists.begin();
while(p != neigh_lists.end()) {
delete p->second;
++p;
}
}
/* ----------------------------------------------------------------------
package cuda command
can be invoked multiple times: -c on, -pk, package command
can only init GPUs once in activate(), so just store params here
------------------------------------------------------------------------- */
void Cuda::accelerator(int narg, char **arg)
{
// this error should not happen
if (device_set) error->all(FLERR,"USER-CUDA device is already activated");
// pppn = # of GPUs/node
pppn = force->inumeric(FLERR,arg[0]);
if (pppn <= 0) error->all(FLERR,"Illegal package cuda command");
// optional args
delete [] devicelist;
devicelist = NULL;
int newtonflag = 0;
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"newton") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package cuda command");
if (strcmp(arg[iarg]+1,"off") == 0) newtonflag = 0;
else if (strcmp(arg[iarg]+1,"on") == 0) newtonflag = 1;
else error->all(FLERR,"Illegal package cuda command");
} else if (strcmp(arg[iarg],"gpuID") == 0) {
if (iarg+pppn+1 > narg) error->all(FLERR,"Illegal package cuda command");
devicelist = new int[pppn];
for (int k = 0; k < pppn; k++)
devicelist[k] = force->inumeric(FLERR,arg[iarg+k+1]);
iarg += pppn + 1;
} else if (strcmp(arg[iarg],"timing") == 0) {
dotiming = true;
iarg++;
} else if (strcmp(arg[iarg],"test") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package cuda command");
testatom = force->numeric(FLERR,arg[iarg+1]);
dotestatom = true;
iarg += 2;
} else if (strcmp(arg[iarg],"thread") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package cuda command");
if (strcmp(arg[iarg+1],"auto") == 0)
shared_data.pair.override_block_per_atom = -1;
else if (strcmp(arg[iarg+1],"tpa") == 0)
shared_data.pair.override_block_per_atom = 0;
else if (strcmp(arg[iarg+1],"bpa") == 0)
shared_data.pair.override_block_per_atom = 1;
else error->all(FLERR,"Illegal package cuda command");
iarg += 2;
}
// undocumented options
else if (strcmp(arg[iarg],"suffix") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package cuda command");
strcpy(lmp->suffix,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"overlap_comm") == 0) {
shared_data.overlap_comm = 1;
iarg++;
} else if (strcmp(arg[iarg],"pinned") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package cuda command");
pinned = force->inumeric(FLERR,arg[iarg+1]) == 0 ? false : true;
if ((pinned == false) && (universe->me == 0))
printf(" #CUDA: Pinned memory is not used for communication\n");
iarg += 2;
} else error->all(FLERR,"Illegal package cuda command");
}
// set newton flags
force->newton = force->newton_pair = force->newton_bond = newtonflag;
}
/* ----------------------------------------------------------------------
activate the GPUs
only done once with whatever settings used by the last package command
------------------------------------------------------------------------- */
void Cuda::activate()
{
if (device_set) return;
device_set = true;
if (universe->me == 0) printf("# CUDA: Activate GPU \n");
CudaWrapper_Init(0, (char**)0, universe->me, pppn, devicelist);
//if(shared_data.overlap_comm)
CudaWrapper_AddStreams(3);
cu_x = 0;
cu_v = 0;
cu_f = 0;
cu_tag = 0;
cu_type = 0;
cu_mask = 0;
cu_image = 0;
cu_xhold = 0;
cu_q = 0;
cu_rmass = 0;
cu_mass = 0;
cu_virial = 0;
cu_eatom = 0;
cu_vatom = 0;
cu_radius = 0;
cu_density = 0;
cu_omega = 0;
cu_torque = 0;
cu_special = 0;
cu_nspecial = 0;
cu_molecule = 0;
cu_x_type = 0;
cu_v_radius = 0;
cu_omega_rmass = 0;
cu_binned_id = 0;
cu_binned_idnew = 0;
allocate();
}
/* ---------------------------------------------------------------------- */
void Cuda::setSharedDataZero()
{
MYDBG(printf("# CUDA: Cuda::setSharedDataZero ...\n");)
shared_data.atom.nlocal = 0;
shared_data.atom.nghost = 0;
shared_data.atom.nall = 0;
shared_data.atom.nmax = 0;
shared_data.atom.ntypes = 0;
shared_data.atom.q_flag = 0;
shared_data.atom.need_eatom = 0;
shared_data.atom.need_vatom = 0;
shared_data.atom.update_nmax = 1;
shared_data.atom.update_nlocal = 1;
shared_data.atom.update_neigh = 1;
shared_data.pair.cudable_force = 0;
shared_data.pair.collect_forces_later = 0;
shared_data.pair.use_block_per_atom = 0;
shared_data.pair.override_block_per_atom = -1;
shared_data.pair.cut = 0;
shared_data.pair.cutsq = 0;
shared_data.pair.cut_inner = 0;
shared_data.pair.cut_coul = 0;
shared_data.pair.special_lj = 0;
shared_data.pair.special_coul = 0;
shared_data.pair.neighall = false;
shared_data.pppm.cudable_force = 0;
shared_data.buffersize = 0;
shared_data.buffer_new = 1;
shared_data.buffer = NULL;
shared_data.comm.comm_phase = 0;
shared_data.overlap_comm = 0;
shared_data.comm.buffer = NULL;
shared_data.comm.buffer_size = 0;
shared_data.comm.overlap_split_ratio = 0;
// setTimingsZero();
}
void Cuda::allocate()
{
MYDBG(printf("# CUDA: Cuda::allocate ...\n");)
if(not cu_virial) {
cu_virial = new cCudaData<double, ENERGY_FLOAT, x > (NULL, & shared_data.pair.virial , 6);
cu_eng_vdwl = new cCudaData<double, ENERGY_FLOAT, x > (NULL, & shared_data.pair.eng_vdwl , 1);
cu_eng_coul = new cCudaData<double, ENERGY_FLOAT, x > (NULL, & shared_data.pair.eng_coul , 1);
cu_extent = new cCudaData<double, double, x> (extent, 6);
shared_data.flag = CudaWrapper_AllocCudaData(sizeof(int));
int size = 2 * CUDA_MAX_DEBUG_SIZE;
debugdata = new int[size];
cu_debugdata = new cCudaData<int, int, x > (debugdata , size);
shared_data.debugdata = cu_debugdata->dev_data();
}
checkResize();
setSystemParams();
MYDBG(printf("# CUDA: Cuda::allocate done...\n");)
}
void Cuda::setSystemParams()
{
MYDBG(printf("# CUDA: Cuda::setSystemParams ...\n");)
shared_data.atom.nlocal = atom->nlocal;
shared_data.atom.nghost = atom->nghost;
shared_data.atom.nall = atom->nlocal + atom->nghost;
shared_data.atom.ntypes = atom->ntypes;
shared_data.atom.q_flag = atom->q_flag;
shared_data.atom.rmass_flag = atom->rmass_flag;
MYDBG(printf("# CUDA: Cuda::setSystemParams done ...\n");)
}
void Cuda::setDomainParams()
{
MYDBG(printf("# CUDA: Cuda::setDomainParams ...\n");)
cuda_shared_domain* cu_domain = &shared_data.domain;
cu_domain->triclinic = domain->triclinic;
for(short i = 0; i < 3; ++i) {
cu_domain->periodicity[i] = domain->periodicity[i];
cu_domain->sublo[i] = domain->sublo[i];
cu_domain->subhi[i] = domain->subhi[i];
cu_domain->boxlo[i] = domain->boxlo[i];
cu_domain->boxhi[i] = domain->boxhi[i];
cu_domain->prd[i] = domain->prd[i];
}
if(domain->triclinic) {
for(short i = 0; i < 3; ++i) {
cu_domain->boxlo_lamda[i] = domain->boxlo_lamda[i];
cu_domain->boxhi_lamda[i] = domain->boxhi_lamda[i];
cu_domain->prd_lamda[i] = domain->prd_lamda[i];
cu_domain->sublo[i] = domain->sublo_lamda[i];
cu_domain->subhi[i] = domain->subhi_lamda[i];
}
cu_domain->xy = domain->xy;
cu_domain->xz = domain->xz;
cu_domain->yz = domain->yz;
}
for(int i = 0; i < 6; i++) {
cu_domain->h[i] = domain->h[i];
cu_domain->h_inv[i] = domain->h_inv[i];
cu_domain->h_rate[i] = domain->h_rate[i];
}
cu_domain->update = 2;
MYDBG(printf("# CUDA: Cuda::setDomainParams done ...\n");)
}
void Cuda::checkResize()
{
MYDBG(printf("# CUDA: Cuda::checkResize ...\n");)
cuda_shared_atom* cu_atom = & shared_data.atom;
cuda_shared_pair* cu_pair = & shared_data.pair;
cu_atom->q_flag = atom->q_flag;
cu_atom->rmass_flag = atom->rmass ? 1 : 0;
cu_atom->nall = atom->nlocal + atom->nghost;
cu_atom->nlocal = atom->nlocal;
cu_atom->nghost = atom->nghost;
// do we have more atoms to upload than currently allocated memory on device? (also true if nothing yet allocated)
if(atom->nmax > cu_atom->nmax || cu_tag == NULL) {
delete cu_x;
cu_x = new cCudaData<double, X_FLOAT, yx> ((double*)atom->x , & cu_atom->x , atom->nmax, 3, 0, true); //cu_x->set_buffer(&(shared_data.buffer),&(shared_data.buffersize),true);
delete cu_v;
cu_v = new cCudaData<double, V_FLOAT, yx> ((double*)atom->v, & cu_atom->v , atom->nmax, 3);
delete cu_f;
cu_f = new cCudaData<double, F_FLOAT, yx> ((double*)atom->f, & cu_atom->f , atom->nmax, 3, 0, true);
delete cu_tag;
cu_tag = new cCudaData<int , int , x > (atom->tag , & cu_atom->tag , atom->nmax, 0, true);
delete cu_type;
cu_type = new cCudaData<int , int , x > (atom->type , & cu_atom->type , atom->nmax, 0, true);
delete cu_mask;
cu_mask = new cCudaData<int , int , x > (atom->mask , & cu_atom->mask , atom->nmax, 0, true);
delete cu_image;
cu_image = new cCudaData<int , int , x > (atom->image , & cu_atom->image , atom->nmax, 0, true);
if(atom->rmass) {
delete cu_rmass;
cu_rmass = new cCudaData<double, V_FLOAT, x > (atom->rmass , & cu_atom->rmass , atom->nmax);
}
if(cu_atom->q_flag) {
delete cu_q;
cu_q = new cCudaData<double, F_FLOAT, x > ((double*)atom->q, & cu_atom->q , atom->nmax, 0 , true);
}// cu_q->set_buffer(&(copy_buffer),&(copy_buffersize),true);}
if(atom->radius) {
delete cu_radius;
cu_radius = new cCudaData<double, X_FLOAT, x > (atom->radius , & cu_atom->radius , atom->nmax);
delete cu_v_radius;
cu_v_radius = new cCudaData<V_FLOAT, V_FLOAT, x> (v_radius , & cu_atom->v_radius , atom->nmax * 4);
delete cu_omega_rmass;
cu_omega_rmass = new cCudaData<V_FLOAT, V_FLOAT, x> (omega_rmass , & cu_atom->omega_rmass , atom->nmax * 4);
}
if(atom->omega) {
delete cu_omega;
cu_omega = new cCudaData<double, V_FLOAT, yx > (((double*) atom->omega) , & cu_atom->omega , atom->nmax, 3);
}
if(atom->torque) {
delete cu_torque;
cu_torque = new cCudaData<double, F_FLOAT, yx > (((double*) atom->torque) , & cu_atom->torque , atom->nmax, 3);
}
if(atom->special) {
delete cu_special;
cu_special = new cCudaData<int, int, yx > (((int*) & (atom->special[0][0])) , & cu_atom->special , atom->nmax, atom->maxspecial, 0 , true);
shared_data.atom.maxspecial = atom->maxspecial;
}
if(atom->nspecial) {
delete cu_nspecial;
cu_nspecial = new cCudaData<int, int, yx > (((int*) atom->nspecial) , & cu_atom->nspecial , atom->nmax, 3, 0, true);
}
if(atom->molecule) {
delete cu_molecule;
cu_molecule = new cCudaData<int, int, x > (((int*) atom->molecule) , & cu_atom->molecule , atom->nmax, 0 , true);
}
shared_data.atom.special_flag = neighbor->special_flag;
shared_data.atom.molecular = atom->molecular;
cu_atom->update_nmax = 2;
cu_atom->nmax = atom->nmax;
delete cu_x_type;
cu_x_type = new cCudaData<X_FLOAT, X_FLOAT, x> (x_type , & cu_atom->x_type , atom->nmax * 4);
}
if(((cu_xhold == NULL) || (cu_xhold->get_dim()[0] < neighbor->maxhold)) && neighbor->xhold) {
delete cu_xhold;
cu_xhold = new cCudaData<double, X_FLOAT, yx> ((double*)neighbor->xhold, & cu_atom->xhold , neighbor->maxhold, 3);
shared_data.atom.maxhold = neighbor->maxhold;
}
if(atom->mass && !cu_mass) {
cu_mass = new cCudaData<double, V_FLOAT, x > (atom->mass , & cu_atom->mass , atom->ntypes + 1);
}
cu_atom->mass_host = atom->mass;
if(atom->map_style == 1) {
if((cu_map_array == NULL)) {
cu_map_array = new cCudaData<int, int, x > (atom->get_map_array() , & cu_atom->map_array , atom->get_map_size());
} else if(cu_map_array->dev_size() / sizeof(int) < atom->get_map_size()) {
delete cu_map_array;
cu_map_array = new cCudaData<int, int, x > (atom->get_map_array() , & cu_atom->map_array , atom->get_map_size());
}
}
// if any of the host pointers have changed (e.g. re-allocated somewhere else), set to correct pointer
if(cu_x ->get_host_data() != atom->x) cu_x ->set_host_data((double*)(atom->x));
if(cu_v ->get_host_data() != atom->v) cu_v ->set_host_data((double*)(atom->v));
if(cu_f ->get_host_data() != atom->f) cu_f ->set_host_data((double*)(atom->f));
if(cu_tag ->get_host_data() != atom->tag) cu_tag ->set_host_data(atom->tag);
if(cu_type->get_host_data() != atom->type) cu_type->set_host_data(atom->type);
if(cu_mask->get_host_data() != atom->mask) cu_mask->set_host_data(atom->mask);
if(cu_image->get_host_data() != atom->image) cu_mask->set_host_data(atom->image);
if(cu_xhold)
if(cu_xhold->get_host_data() != neighbor->xhold) cu_xhold->set_host_data((double*)(neighbor->xhold));
if(atom->rmass)
if(cu_rmass->get_host_data() != atom->rmass) cu_rmass->set_host_data((double*)(atom->rmass));
if(cu_atom->q_flag)
if(cu_q->get_host_data() != atom->q) cu_q->set_host_data((double*)(atom->q));
if(atom->radius)
if(cu_radius->get_host_data() != atom->radius) cu_radius->set_host_data((double*)(atom->radius));
if(atom->omega)
if(cu_omega->get_host_data() != atom->omega) cu_omega->set_host_data((double*)(atom->omega));
if(atom->torque)
if(cu_torque->get_host_data() != atom->torque) cu_torque->set_host_data((double*)(atom->torque));
if(atom->special)
if(cu_special->get_host_data() != atom->special) {
delete cu_special;
cu_special = new cCudaData<int, int, yx > (((int*) atom->special) , & cu_atom->special , atom->nmax, atom->maxspecial);
shared_data.atom.maxspecial = atom->maxspecial;
}
if(atom->nspecial)
if(cu_nspecial->get_host_data() != atom->nspecial) cu_nspecial->set_host_data((int*)(atom->nspecial));
if(atom->molecule)
if(cu_molecule->get_host_data() != atom->molecule) cu_molecule->set_host_data((int*)(atom->molecule));
if(force)
if(cu_virial ->get_host_data() != force->pair->virial) cu_virial ->set_host_data(force->pair->virial);
if(force)
if(cu_eng_vdwl ->get_host_data() != &force->pair->eng_vdwl) cu_eng_vdwl ->set_host_data(&force->pair->eng_vdwl);
if(force)
if(cu_eng_coul ->get_host_data() != &force->pair->eng_coul) cu_eng_coul ->set_host_data(&force->pair->eng_coul);
cu_atom->update_nlocal = 2;
MYDBG(printf("# CUDA: Cuda::checkResize done...\n");)
}
void Cuda::evsetup_eatom_vatom(int eflag_atom, int vflag_atom)
{
if(eflag_atom) {
if(not cu_eatom)
cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > (force->pair->eatom, & (shared_data.atom.eatom) , atom->nmax); // cu_eatom->set_buffer(&(copy_buffer),&(copy_buffersize),true);}
if(cu_eatom->get_dim()[0] != atom->nmax) {
//delete cu_eatom;
//cu_eatom = new cCudaData<double, ENERGY_FLOAT, x > (force->pair->eatom, & (shared_data.atom.eatom) , atom->nmax );// cu_eatom->set_buffer(&(copy_buffer),&(copy_buffersize),true);}
shared_data.atom.update_nmax = 2;
}
cu_eatom->set_host_data(force->pair->eatom);
cu_eatom->memset_device(0);
}
if(vflag_atom) {
if(not cu_vatom)
cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)force->pair->vatom, & (shared_data.atom.vatom) , atom->nmax , 6);// cu_vatom->set_buffer(&(copy_buffer),&(copy_buffersize),true);}
if(cu_vatom->get_dim()[0] != atom->nmax) {
//delete cu_vatom;
//cu_vatom = new cCudaData<double, ENERGY_FLOAT, yx > ((double*)force->pair->vatom, & (shared_data.atom.vatom) , atom->nmax ,6 );// cu_vatom->set_buffer(&(copy_buffer),&(copy_buffersize),true);}
shared_data.atom.update_nmax = 2;
}
cu_vatom->set_host_data((double*)force->pair->vatom);
cu_vatom->memset_device(0);
}
}
void Cuda::uploadAll()
{
MYDBG(printf("# CUDA: Cuda::uploadAll() ... start\n");)
my_times starttime;
my_times endtime;
if(atom->nmax != shared_data.atom.nmax) checkResize();
my_gettime(CLOCK_REALTIME, &starttime);
cu_x ->upload();
cu_v ->upload();
cu_f ->upload();
cu_tag ->upload();
cu_type->upload();
cu_mask->upload();
cu_image->upload();
if(shared_data.atom.q_flag) cu_q ->upload();
if(atom->rmass) cu_rmass->upload();
if(atom->radius) cu_radius->upload();
if(atom->omega) cu_omega->upload();
if(atom->torque) cu_torque->upload();
if(atom->special) cu_special->upload();
if(atom->nspecial) cu_nspecial->upload();
if(atom->molecule) cu_molecule->upload();
if(cu_eatom) cu_eatom->upload();
if(cu_vatom) cu_vatom->upload();
my_gettime(CLOCK_REALTIME, &endtime);
uploadtime += (endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
CUDA_IF_BINNING(Cuda_PreBinning(& shared_data);)
CUDA_IF_BINNING(Cuda_Binning(& shared_data);)
shared_data.atom.triggerneighsq = neighbor->triggersq;
MYDBG(printf("# CUDA: Cuda::uploadAll() ... end\n");)
}
void Cuda::downloadAll()
{
MYDBG(printf("# CUDA: Cuda::downloadAll() ... start\n");)
my_times starttime;
my_times endtime;
if(atom->nmax != shared_data.atom.nmax) checkResize();
CUDA_IF_BINNING(Cuda_ReverseBinning(& shared_data);)
my_gettime(CLOCK_REALTIME, &starttime);
cu_x ->download();
cu_v ->download();
cu_f ->download();
cu_type->download();
cu_tag ->download();
cu_mask->download();
cu_image->download();
//if(shared_data.atom.need_eatom) cu_eatom->download();
//if(shared_data.atom.need_vatom) cu_vatom->download();
if(shared_data.atom.q_flag) cu_q ->download();
if(atom->rmass) cu_rmass->download();
if(atom->radius) cu_radius->download();
if(atom->omega) cu_omega->download();
if(atom->torque) cu_torque->download();
if(atom->special) cu_special->download();
if(atom->nspecial) cu_nspecial->download();
if(atom->molecule) cu_molecule->download();
if(cu_eatom) cu_eatom->download();
if(cu_vatom) cu_vatom->download();
my_gettime(CLOCK_REALTIME, &endtime);
downloadtime += (endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
MYDBG(printf("# CUDA: Cuda::downloadAll() ... end\n");)
}
void Cuda::upload(int datamask)
{
MYDBG(printf("# CUDA: Cuda::upload() ... start\n");)
my_times starttime;
my_times endtime;
if(atom->nmax != shared_data.atom.nmax) checkResize();
my_gettime(CLOCK_REALTIME, &starttime);
if(X_MASK & datamask) cu_x ->upload();
if(V_MASK & datamask) cu_v ->upload();
if(F_MASK & datamask) cu_f ->upload();
if(TYPE_MASK & datamask) cu_type->upload();
if(TAG_MASK & datamask) cu_tag ->upload();
if(MASK_MASK & datamask) cu_mask->upload();
if(IMAGE_MASK & datamask) cu_image->upload();
//if(shared_data.atom.need_eatom) cu_eatom->upload();
//if(shared_data.atom.need_vatom) cu_vatom->upload();
if(shared_data.atom.q_flag)
if(Q_MASK & datamask) cu_q ->upload();
if(atom->rmass)
if(RMASS_MASK & datamask) cu_rmass->upload();
if(atom->radius)
if(RADIUS_MASK & datamask) cu_radius->upload();
if(atom->omega)
if(OMEGA_MASK & datamask) cu_omega->upload();
if(atom->torque)
if(TORQUE_MASK & datamask) cu_torque->upload();
if(atom->special)
if(SPECIAL_MASK & datamask) cu_special->upload();
if(atom->nspecial)
if(SPECIAL_MASK & datamask) cu_nspecial->upload();
if(atom->molecule)
if(MOLECULE_MASK & datamask) cu_molecule->upload();
if(cu_eatom) cu_eatom->upload();
if(cu_vatom) cu_vatom->upload();
my_gettime(CLOCK_REALTIME, &endtime);
uploadtime += (endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
MYDBG(printf("# CUDA: Cuda::upload() ... end\n");)
}
void Cuda::download(int datamask)
{
MYDBG(printf("# CUDA: Cuda::download() ... start\n");)
my_times starttime;
my_times endtime;
if(atom->nmax != shared_data.atom.nmax) checkResize();
CUDA_IF_BINNING(Cuda_ReverseBinning(& shared_data);)
my_gettime(CLOCK_REALTIME, &starttime);
if(X_MASK & datamask) cu_x ->download();
if(V_MASK & datamask) cu_v ->download();
if(F_MASK & datamask) cu_f ->download();
if(TYPE_MASK & datamask) cu_type->download();
if(TAG_MASK & datamask) cu_tag ->download();
if(MASK_MASK & datamask) cu_mask->download();
if(IMAGE_MASK & datamask) cu_image->download();
//if(shared_data.atom.need_eatom) cu_eatom->download();
//if(shared_data.atom.need_vatom) cu_vatom->download();
if(shared_data.atom.q_flag)
if(Q_MASK & datamask) cu_q ->download();
if(atom->rmass)
if(RMASS_MASK & datamask) cu_rmass->download();
if(atom->radius)
if(RADIUS_MASK & datamask) cu_radius->download();
if(atom->omega)
if(OMEGA_MASK & datamask) cu_omega->download();
if(atom->torque)
if(TORQUE_MASK & datamask) cu_torque->download();
if(atom->special)
if(SPECIAL_MASK & datamask) cu_special->download();
if(atom->nspecial)
if(SPECIAL_MASK & datamask) cu_nspecial->download();
if(atom->molecule)
if(MOLECULE_MASK & datamask) cu_molecule->download();
if(cu_eatom) cu_eatom->download();
if(cu_vatom) cu_vatom->download();
my_gettime(CLOCK_REALTIME, &endtime);
downloadtime += (endtime.tv_sec - starttime.tv_sec + 1.0 * (endtime.tv_nsec - starttime.tv_nsec) / 1000000000);
MYDBG(printf("# CUDA: Cuda::download() ... end\n");)
}
void Cuda::downloadX()
{
Cuda_Pair_RevertXType(& this->shared_data);
cu_x->download();
}
CudaNeighList* Cuda::registerNeighborList(class NeighList* neigh_list)
{
MYDBG(printf("# CUDA: Cuda::registerNeighborList() ... start a\n");)
std::map<NeighList*, CudaNeighList*>::iterator p = neigh_lists.find(neigh_list);
if(p != neigh_lists.end()) return p->second;
else {
CudaNeighList* neigh_list_cuda = new CudaNeighList(lmp, neigh_list);
neigh_lists.insert(std::pair<NeighList*, CudaNeighList*>(neigh_list, neigh_list_cuda));
return neigh_list_cuda;
}
MYDBG(printf("# CUDA: Cuda::registerNeighborList() ... end b\n");)
}
void Cuda::uploadAllNeighborLists()
{
MYDBG(printf("# CUDA: Cuda::uploadAllNeighborList() ... start\n");)
std::map<NeighList*, CudaNeighList*>::iterator p = neigh_lists.begin();
while(p != neigh_lists.end()) {
p->second->nl_upload();
if(not(p->second->neigh_list->cuda_list->build_cuda))
for(int i = 0; i < atom->nlocal; i++)
p->second->sneighlist.maxneighbors = MAX(p->second->neigh_list->numneigh[i], p->second->sneighlist.maxneighbors) ;
++p;
}
MYDBG(printf("# CUDA: Cuda::uploadAllNeighborList() ... done\n");)
}
void Cuda::downloadAllNeighborLists()
{
MYDBG(printf("# CUDA: Cuda::downloadAllNeighborList() ... start\n");)
std::map<NeighList*, CudaNeighList*>::iterator p = neigh_lists.begin();
while(p != neigh_lists.end()) {
p->second->nl_download();
++p;
}
}
void Cuda::update_xhold(int &maxhold, double* xhold)
{
if(this->shared_data.atom.maxhold < atom->nmax) {
maxhold = atom->nmax;
delete this->cu_xhold;
this->cu_xhold = new cCudaData<double, X_FLOAT, yx> ((double*)xhold, & this->shared_data.atom.xhold , maxhold, 3);
}
this->shared_data.atom.maxhold = maxhold;
CudaWrapper_CopyData(this->cu_xhold->dev_data(), this->cu_x->dev_data(), 3 * atom->nmax * sizeof(X_FLOAT));
}
void Cuda::setTimingsZero()
{
shared_data.cuda_timings.test1 = 0;
shared_data.cuda_timings.test2 = 0;
//communication
shared_data.cuda_timings.comm_forward_total = 0;
shared_data.cuda_timings.comm_forward_mpi_upper = 0;
shared_data.cuda_timings.comm_forward_mpi_lower = 0;
shared_data.cuda_timings.comm_forward_kernel_pack = 0;
shared_data.cuda_timings.comm_forward_kernel_unpack = 0;
shared_data.cuda_timings.comm_forward_upload = 0;
shared_data.cuda_timings.comm_forward_download = 0;
shared_data.cuda_timings.comm_exchange_total = 0;
shared_data.cuda_timings.comm_exchange_mpi = 0;
shared_data.cuda_timings.comm_exchange_kernel_pack = 0;
shared_data.cuda_timings.comm_exchange_kernel_unpack = 0;
shared_data.cuda_timings.comm_exchange_kernel_fill = 0;
shared_data.cuda_timings.comm_exchange_cpu_pack = 0;
shared_data.cuda_timings.comm_exchange_upload = 0;
shared_data.cuda_timings.comm_exchange_download = 0;
shared_data.cuda_timings.comm_border_total = 0;
shared_data.cuda_timings.comm_border_mpi = 0;
shared_data.cuda_timings.comm_border_kernel_pack = 0;
shared_data.cuda_timings.comm_border_kernel_unpack = 0;
shared_data.cuda_timings.comm_border_kernel_buildlist = 0;
shared_data.cuda_timings.comm_border_kernel_self = 0;
shared_data.cuda_timings.comm_border_upload = 0;
shared_data.cuda_timings.comm_border_download = 0;
//pair forces
shared_data.cuda_timings.pair_xtype_conversion = 0;
shared_data.cuda_timings.pair_kernel = 0;
shared_data.cuda_timings.pair_virial = 0;
shared_data.cuda_timings.pair_force_collection = 0;
//neighbor
shared_data.cuda_timings.neigh_bin = 0;
shared_data.cuda_timings.neigh_build = 0;
shared_data.cuda_timings.neigh_special = 0;
//PPPM
shared_data.cuda_timings.pppm_particle_map = 0;
shared_data.cuda_timings.pppm_make_rho = 0;
shared_data.cuda_timings.pppm_brick2fft = 0;
shared_data.cuda_timings.pppm_poisson = 0;
shared_data.cuda_timings.pppm_fillbrick = 0;
shared_data.cuda_timings.pppm_fieldforce = 0;
shared_data.cuda_timings.pppm_compute = 0;
CudaWrapper_CheckUploadTime(true);
CudaWrapper_CheckDownloadTime(true);
CudaWrapper_CheckCPUBufUploadTime(true);
CudaWrapper_CheckCPUBufDownloadTime(true);
}
void Cuda::print_timings()
{
if(universe->me != 0) return;
if(not dotiming) return;
printf("\n # CUDA: Special timings\n\n");
printf("\n Transfer Times\n");
printf(" PCIe Upload: \t %lf s\n", CudaWrapper_CheckUploadTime());
printf(" PCIe Download:\t %lf s\n", CudaWrapper_CheckDownloadTime());
printf(" CPU Tempbbuf Upload: \t %lf \n", CudaWrapper_CheckCPUBufUploadTime());
printf(" CPU Tempbbuf Download: \t %lf \n", CudaWrapper_CheckCPUBufDownloadTime());
printf("\n Communication \n");
printf(" Forward Total \t %lf \n", shared_data.cuda_timings.comm_forward_total);
printf(" Forward MPI Upper Bound \t %lf \n", shared_data.cuda_timings.comm_forward_mpi_upper);
printf(" Forward MPI Lower Bound \t %lf \n", shared_data.cuda_timings.comm_forward_mpi_lower);
printf(" Forward Kernel Pack \t %lf \n", shared_data.cuda_timings.comm_forward_kernel_pack);
printf(" Forward Kernel Unpack \t %lf \n", shared_data.cuda_timings.comm_forward_kernel_unpack);
printf(" Forward Kernel Self \t %lf \n", shared_data.cuda_timings.comm_forward_kernel_self);
printf(" Forward Upload \t %lf \n", shared_data.cuda_timings.comm_forward_upload);
printf(" Forward Download \t %lf \n", shared_data.cuda_timings.comm_forward_download);
printf(" Forward Overlap Split Ratio\t %lf \n", shared_data.comm.overlap_split_ratio);
printf("\n");
printf(" Exchange Total \t %lf \n", shared_data.cuda_timings.comm_exchange_total);
printf(" Exchange MPI \t %lf \n", shared_data.cuda_timings.comm_exchange_mpi);
printf(" Exchange Kernel Pack \t %lf \n", shared_data.cuda_timings.comm_exchange_kernel_pack);
printf(" Exchange Kernel Unpack \t %lf \n", shared_data.cuda_timings.comm_exchange_kernel_unpack);
printf(" Exchange Kernel Fill \t %lf \n", shared_data.cuda_timings.comm_exchange_kernel_fill);
printf(" Exchange CPU Pack \t %lf \n", shared_data.cuda_timings.comm_exchange_cpu_pack);
printf(" Exchange Upload \t %lf \n", shared_data.cuda_timings.comm_exchange_upload);
printf(" Exchange Download \t %lf \n", shared_data.cuda_timings.comm_exchange_download);
printf("\n");
printf(" Border Total \t %lf \n", shared_data.cuda_timings.comm_border_total);
printf(" Border MPI \t %lf \n", shared_data.cuda_timings.comm_border_mpi);
printf(" Border Kernel Pack \t %lf \n", shared_data.cuda_timings.comm_border_kernel_pack);
printf(" Border Kernel Unpack \t %lf \n", shared_data.cuda_timings.comm_border_kernel_unpack);
printf(" Border Kernel Self \t %lf \n", shared_data.cuda_timings.comm_border_kernel_self);
printf(" Border Kernel BuildList \t %lf \n", shared_data.cuda_timings.comm_border_kernel_buildlist);
printf(" Border Upload \t %lf \n", shared_data.cuda_timings.comm_border_upload);
printf(" Border Download \t %lf \n", shared_data.cuda_timings.comm_border_download);
printf("\n");
//pair forces
printf(" Pair XType Conversion \t %lf \n", shared_data.cuda_timings.pair_xtype_conversion);
printf(" Pair Kernel \t %lf \n", shared_data.cuda_timings.pair_kernel);
printf(" Pair Virial \t %lf \n", shared_data.cuda_timings.pair_virial);
printf(" Pair Force Collection \t %lf \n", shared_data.cuda_timings.pair_force_collection);
printf("\n");
//neighbor
printf(" Neighbor Binning \t %lf \n", shared_data.cuda_timings.neigh_bin);
printf(" Neighbor Build \t %lf \n", shared_data.cuda_timings.neigh_build);
printf(" Neighbor Special \t %lf \n", shared_data.cuda_timings.neigh_special);
printf("\n");
//pppm
if(force->kspace) {
printf(" PPPM Total \t %lf \n", shared_data.cuda_timings.pppm_compute);
printf(" PPPM Particle Map \t %lf \n", shared_data.cuda_timings.pppm_particle_map);
printf(" PPPM Make Rho \t %lf \n", shared_data.cuda_timings.pppm_make_rho);
printf(" PPPM Brick2fft \t %lf \n", shared_data.cuda_timings.pppm_brick2fft);
printf(" PPPM Poisson \t %lf \n", shared_data.cuda_timings.pppm_poisson);
printf(" PPPM Fillbrick \t %lf \n", shared_data.cuda_timings.pppm_fillbrick);
printf(" PPPM Fieldforce \t %lf \n", shared_data.cuda_timings.pppm_fieldforce);
printf("\n");
}
printf(" Debug Test 1 \t %lf \n", shared_data.cuda_timings.test1);
printf(" Debug Test 2 \t %lf \n", shared_data.cuda_timings.test2);
printf("\n");
}
c4science · Help