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lammps/src/USER-CUDA/compute_temp_partial_cuda.cpp

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/* ----------------------------------------------------------------------
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;
}
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