Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F70020725
compute_temp_partial_cuda.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Jul 4, 21:20
Size
10 KB
Mime Type
text/x-c
Expires
Sat, Jul 6, 21:20 (2 d)
Engine
blob
Format
Raw Data
Handle
18485704
Attached To
rLAMMPS lammps
compute_temp_partial_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include <cstdlib>
#include <cstdio>
#include <cstring>
#include "compute_temp_partial_cuda.h"
#include "compute_temp_partial_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "group.h"
#include "memory.h"
#include "error.h"
#include "cuda.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeTempPartialCuda::ComputeTempPartialCuda(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
cuda = lmp->cuda;
if(cuda == NULL)
error->all(FLERR,"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS..");
if (narg != 6) error->all(FLERR,"Illegal compute temp/partial command");
scalar_flag = vector_flag = 1;
size_vector = 6;
extscalar = 0;
extvector = 1;
tempflag = 1;
tempbias = 1;
xflag = atoi(arg[3]);
yflag = atoi(arg[4]);
zflag = atoi(arg[5]);
if (zflag && domain->dimension == 2)
error->all(FLERR,"Compute temp/partial cannot use vz for 2d systemx");
maxbias = 0;
vbiasall = NULL;
vector = new double[6];
cu_t_vector = 0;
cu_t_scalar = 0;
cu_vbiasall=NULL;
cudable=true;
}
/* ---------------------------------------------------------------------- */
ComputeTempPartialCuda::~ComputeTempPartialCuda()
{
memory->destroy(vbiasall);
delete [] vector;
delete cu_t_vector;
delete cu_t_scalar;
delete cu_vbiasall;
}
/* ---------------------------------------------------------------------- */
void ComputeTempPartialCuda::init()
{
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
dof_compute();
}
/* ---------------------------------------------------------------------- */
void ComputeTempPartialCuda::dof_compute()
{
double natoms = group->count(igroup);
int nper = xflag+yflag+zflag;
dof = nper * natoms;
dof -= (1.0*nper/domain->dimension)*fix_dof + extra_dof;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
}
/* ---------------------------------------------------------------------- */
int ComputeTempPartialCuda::dof_remove(int i)
{
int nper = xflag+yflag+zflag;
return (domain->dimension - nper);
}
/* ---------------------------------------------------------------------- */
double ComputeTempPartialCuda::compute_scalar()
{
if(cuda->begin_setup)
{
if(not cu_t_vector) cu_t_vector = new cCudaData<double, ENERGY_FLOAT, x> (t_vector,6);
if(not cu_t_scalar) cu_t_scalar = new cCudaData<double, ENERGY_FLOAT, x> (&t_scalar,1);
invoked_scalar = update->ntimestep;
Cuda_ComputeTempPartialCuda_Scalar(&cuda->shared_data,groupbit,(ENERGY_FLOAT*) cu_t_scalar->dev_data(),xflag,yflag,zflag);
cu_t_scalar->download();
}
else
{
invoked_scalar = update->ntimestep;
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double t = 0.0;
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] + zflag*v[i][2]*v[i][2]) * rmass[i];
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
t += (xflag*v[i][0]*v[i][0] + yflag*v[i][1]*v[i][1] + zflag*v[i][2]*v[i][2]) *
mass[type[i]];
}
t_scalar=t;
}
MPI_Allreduce(&t_scalar,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
if (dynamic) dof_compute();
scalar *= tfactor;
if(scalar>1e15)
{
cuda->cu_v->download();
cuda->cu_x->download();
cuda->cu_type->download();
double **v = atom->v;
double **x = atom->x;
printf("Out of v-range atoms: \n");
for(int i=0;i<atom->nlocal;i++)
if((v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2])>1e5)
printf("%i %i // %lf %lf %lf // %lf %lf %lf\n",atom->tag[i],atom->type[i],x[i][0], x[i][1], x[i][2],v[i][0], v[i][1], v[i][2]);
error->all(FLERR,"Temperature out of range. Simulations will be abortet.\n");
}
return scalar;
}
/* ---------------------------------------------------------------------- */
void ComputeTempPartialCuda::compute_vector()
{
int i;
if(cuda->begin_setup)
{
if(not cu_t_vector) cu_t_vector = new cCudaData<double, ENERGY_FLOAT, x> (t_vector,6);
if(not cu_t_scalar) cu_t_scalar = new cCudaData<double, ENERGY_FLOAT, x> (&t_scalar,1);
invoked_vector = update->ntimestep;
Cuda_ComputeTempPartialCuda_Vector(&cuda->shared_data,groupbit,(ENERGY_FLOAT*) cu_t_vector->dev_data(),xflag,yflag,zflag);
cu_t_vector->download();
}
else
{
invoked_vector = update->ntimestep;
double **v = atom->v;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double massone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
t[0] += massone * xflag*v[i][0]*v[i][0];
t[1] += massone * yflag*v[i][1]*v[i][1];
t[2] += massone * zflag*v[i][2]*v[i][2];
t[3] += massone * xflag*yflag*v[i][0]*v[i][1];
t[4] += massone * xflag*zflag*v[i][0]*v[i][2];
t[5] += massone * yflag*zflag*v[i][1]*v[i][2];
}
for (i = 0; i < 6; i++) t_vector[i]=t[i];
}
MPI_Allreduce(t_vector,vector,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;
}
/* ----------------------------------------------------------------------
remove velocity bias from atom I to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempPartialCuda::remove_bias(int i, double *v)
{
if (!xflag) {
vbias[0] = v[0];
v[0] = 0.0;
}
if (!yflag) {
vbias[1] = v[1];
v[1] = 0.0;
}
if (!zflag) {
vbias[2] = v[2];
v[2] = 0.0;
}
}
/* ----------------------------------------------------------------------
remove velocity bias from all atoms to leave thermal velocity
------------------------------------------------------------------------- */
void ComputeTempPartialCuda::remove_bias_all()
{
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (nlocal > maxbias) {
memory->destroy(vbiasall);
maxbias = atom->nmax;
memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall");
delete cu_vbiasall;
cu_vbiasall = new cCudaData<double, V_FLOAT, yx> ((double*)vbiasall, atom->nmax, 3);
}
if(cuda->begin_setup)
{
Cuda_ComputeTempPartialCuda_RemoveBiasAll(&cuda->shared_data,groupbit,xflag,yflag,zflag,cu_vbiasall->dev_data());
}
else
{
if (!xflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vbiasall[i][0] = v[i][0];
v[i][0] = 0.0;
}
}
if (!yflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vbiasall[i][1] = v[i][1];
v[i][1] = 0.0;
}
}
if (!zflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
vbiasall[i][2] = v[i][2];
v[i][2] = 0.0;
}
}
}
}
/* ----------------------------------------------------------------------
add back in velocity bias to atom I removed by remove_bias()
assume remove_bias() was previously called
------------------------------------------------------------------------- */
void ComputeTempPartialCuda::restore_bias(int i, double *v)
{
if (!xflag) v[0] += vbias[0];
if (!yflag) v[1] += vbias[1];
if (!zflag) v[2] += vbias[2];
}
/* ----------------------------------------------------------------------
add back in velocity bias to all atoms removed by remove_bias_all()
assume remove_bias_all() was previously called
------------------------------------------------------------------------- */
void ComputeTempPartialCuda::restore_bias_all()
{
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if(cuda->begin_setup)
{
Cuda_ComputeTempPartialCuda_RestoreBiasAll(&cuda->shared_data,groupbit,xflag,yflag,zflag,cu_vbiasall->dev_data());
}
else
{
if (!xflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
v[i][0] += vbiasall[i][0];
}
if (!yflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
v[i][1] += vbiasall[i][1];
}
if (!zflag) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
v[i][2] += vbiasall[i][2];
}
}
}
/* ---------------------------------------------------------------------- */
double ComputeTempPartialCuda::memory_usage()
{
double bytes = maxbias * sizeof(double);
return bytes;
}
Event Timeline
Log In to Comment