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lammps/src/USER-CUDA/fix_aveforce_cuda.cpp
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fix_aveforce_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.
------------------------------------------------------------------------- */
#include "mpi.h"
#include <cstring>
#include <cstdlib>
#include "fix_aveforce_cuda.h"
#include "fix_aveforce_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "domain.h"
#include "user_cuda.h"
#include "cuda_modify_flags.h"
#include "variable.h"
#include "input.h"
#include "modify.h"
#include "atom_masks.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace FixConstCuda;
enum{NONE,CONSTANT,EQUAL};
/* ---------------------------------------------------------------------- */
FixAveForceCuda::FixAveForceCuda(LAMMPS *lmp, int narg, char **arg) :
Fix(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 fix aveforce command");
vector_flag = 1;
size_vector = 3;
global_freq = 1;
extvector = 1;
xstr = ystr = zstr = NULL;
xvalue = yvalue = zvalue = 0;
if (strstr(arg[3],"v_") == arg[3]) {
int n = strlen(&arg[3][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[3][2]);
} else if (strcmp(arg[3],"NULL") == 0) {
xstyle = NONE;
} else {
xvalue = force->numeric(FLERR,arg[3]);
xstyle = CONSTANT;
}
if (strstr(arg[4],"v_") == arg[4]) {
int n = strlen(&arg[4][2]) + 1;
ystr = new char[n];
strcpy(ystr,&arg[4][2]);
} else if (strcmp(arg[4],"NULL") == 0) {
ystyle = NONE;
} else {
yvalue = force->numeric(FLERR,arg[4]);
ystyle = CONSTANT;
}
if (strstr(arg[5],"v_") == arg[5]) {
int n = strlen(&arg[5][2]) + 1;
zstr = new char[n];
strcpy(zstr,&arg[5][2]);
} else if (strcmp(arg[5],"NULL") == 0) {
zstyle = NONE;
} else {
zvalue = force->numeric(FLERR,arg[5]);
zstyle = CONSTANT;
}
// optional args
iregion = -1;
int iarg = 6;
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix aveforce command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1) error->all(FLERR,"Fix aveforce region ID does not exist");
iarg += 2;
} else error->all(FLERR,"Illegal fix aveforce command");
}
if(iregion!=-1) error->all(FLERR,"Error: fix aveforce/cuda does not currently support 'region' option");
foriginal_all[0] = foriginal_all[1] = foriginal_all[2] = foriginal_all[3] = 0.0;
foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
cu_foriginal = NULL;
}
FixAveForceCuda::~FixAveForceCuda()
{
delete [] xstr;
delete [] ystr;
delete [] zstr;
}
/* ---------------------------------------------------------------------- */
int FixAveForceCuda::setmask()
{
int mask = 0;
mask |= POST_FORCE_CUDA;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE_CUDA;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixAveForceCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_CFLOAT, x> (foriginal,4);
if (xstr) {
xvar = input->variable->find(xstr);
if (xvar < 0)
error->all(FLERR,"Variable name for fix aveforce does not exist");
if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
else error->all(FLERR,"Variable for fix aveforce is invalid style");
}
if (ystr) {
yvar = input->variable->find(ystr);
if (yvar < 0)
error->all(FLERR,"Variable name for fix aveforce does not exist");
if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
else error->all(FLERR,"Variable for fix aveforce is invalid style");
}
if (zstr) {
zvar = input->variable->find(zstr);
if (zvar < 0)
error->all(FLERR,"Variable name for fix aveforce does not exist");
if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
else error->all(FLERR,"Variable for fix aveforce is invalid style");
}
if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) varflag = EQUAL;
else varflag = CONSTANT;
}
/* ---------------------------------------------------------------------- */
void FixAveForceCuda::setup(int vflag)
{
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixAveForceCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();
post_force(vflag);
cuda->cu_f->download();
}
else
{
}
}
/* ---------------------------------------------------------------------- */
void FixAveForceCuda::min_setup(int vflag)
{
post_force(vflag);
}
/* ---------------------------------------------------------------------- */
void FixAveForceCuda::post_force(int vflag)
{
// sum forces on participating atoms
cu_foriginal->memset_device(0);
Cuda_FixAveForceCuda_PostForce_FOrg(&cuda->shared_data, groupbit,(F_CFLOAT*) cu_foriginal->dev_data());
cu_foriginal->download();
// average the force on participating atoms
// add in requested amount
MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
int ncount = static_cast<int> (foriginal_all[3]);
if (ncount == 0) return;
if (varflag == EQUAL) {
unsigned int datamask = EMPTY_MASK;
if (xstyle == EQUAL) datamask &= input->variable->data_mask(xstr);
if (ystyle == EQUAL) datamask &= input->variable->data_mask(ystr);
if (zstyle == EQUAL) datamask &= input->variable->data_mask(zstr);
cuda->download(datamask);
modify->clearstep_compute();
if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
modify->addstep_compute(update->ntimestep + 1);
}
double fave[3];
fave[0] = foriginal_all[0]/ncount + xvalue;
fave[1] = foriginal_all[1]/ncount + yvalue;
fave[2] = foriginal_all[2]/ncount + zvalue;
// set force of all participating atoms to same value
// only for active dimensions
Cuda_FixAveForceCuda_PostForce_Set(&cuda->shared_data, groupbit,!(xstyle==NONE),!(ystyle==NONE),!(zstyle==NONE),fave[0],fave[1],fave[2]);
}
/* ---------------------------------------------------------------------- */
void FixAveForceCuda::post_force_respa(int vflag, int ilevel, int iloop)
{
}
/* ---------------------------------------------------------------------- */
void FixAveForceCuda::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double FixAveForceCuda::compute_vector(int n)
{
return foriginal_all[n];
}
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