Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F78431986
fix_nve_intel.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
Tue, Aug 20, 20:35
Size
5 KB
Mime Type
text/x-c
Expires
Thu, Aug 22, 20:35 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
19935883
Attached To
rLAMMPS lammps
fix_nve_intel.cpp
View Options
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "fix_nve_intel.h"
#include "atom.h"
#include "force.h"
#include "intel_preprocess.h"
#include "memory.h"
#include "neighbor.h"
#include "update.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixNVEIntel::FixNVEIntel(LAMMPS *lmp, int narg, char **arg) :
FixNVE(lmp, narg, arg)
{
_dtfm = 0;
_nlocal3 = 0;
_nlocal_max = 0;
}
/* ---------------------------------------------------------------------- */
FixNVEIntel::~FixNVEIntel()
{
memory->destroy(_dtfm);
}
/* ---------------------------------------------------------------------- */
void FixNVEIntel::setup(int vflag)
{
FixNVE::setup(vflag);
_nlocal3 = 3 * atom->nlocal;
if (atom->ntypes > 1) reset_dt();
}
/* ----------------------------------------------------------------------
allow for both per-type and per-atom mass
------------------------------------------------------------------------- */
void FixNVEIntel::initial_integrate(int vflag)
{
// update v and x of atoms in group
double * _noalias const x = atom->x[0];
double * _noalias const v = atom->v[0];
const double * _noalias const f = atom->f[0];
if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
const double dtfm = dtf / atom->mass[1];
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int i = 0; i < _nlocal3; i++) {
v[i] += dtfm * f[i];
x[i] += dtv * v[i];
}
} else if (igroup == 0) {
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int i = 0; i < _nlocal3; i++) {
v[i] += _dtfm[i] * f[i];
x[i] += dtv * v[i];
}
} else {
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int i = 0; i < _nlocal3; i++) {
if (_dtfm[i] != 0.0) {
v[i] += _dtfm[i] * f[i];
x[i] += dtv * v[i];
}
}
}
}
/* ---------------------------------------------------------------------- */
void FixNVEIntel::final_integrate()
{
// update v of atoms in group
double * _noalias const v = atom->v[0];
const double * _noalias const f = atom->f[0];
if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
_nlocal3 = 3 * atom->nlocal;
const double dtfm = dtf / atom->mass[1];
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int i = 0; i < _nlocal3; i++)
v[i] += dtfm * f[i];
} else {
if (neighbor->ago == 0) reset_dt();
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for (int i = 0; i < _nlocal3; i++)
v[i] += _dtfm[i] * f[i];
}
}
void FixNVEIntel::reset_dt() {
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
const int * const mask = atom->mask;
const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
atom->nlocal;
if (nlocal > _nlocal_max) {
if (_nlocal_max) memory->destroy(_dtfm);
_nlocal_max = static_cast<int>(1.20 * nlocal);
memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm");
}
_nlocal3 = nlocal * 3;
if (igroup == 0) {
if (atom->rmass) {
const double * const rmass = atom->rmass;
int n = 0;
for (int i = 0; i < nlocal; i++) {
_dtfm[n++] = dtf / rmass[i];
_dtfm[n++] = dtf / rmass[i];
_dtfm[n++] = dtf / rmass[i];
}
} else {
const double * const mass = atom->mass;
const int * const type = atom->type;
int n = 0;
for (int i = 0; i < nlocal; i++) {
_dtfm[n++] = dtf / mass[type[i]];
_dtfm[n++] = dtf / mass[type[i]];
_dtfm[n++] = dtf / mass[type[i]];
}
}
} else {
if (atom->rmass) {
const double * const rmass = atom->rmass;
int n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
_dtfm[n++] = dtf / rmass[i];
_dtfm[n++] = dtf / rmass[i];
_dtfm[n++] = dtf / rmass[i];
} else {
_dtfm[n++] = 0.0;
_dtfm[n++] = 0.0;
_dtfm[n++] = 0.0;
}
} else {
const double * const mass = atom->mass;
const int * const type = atom->type;
int n = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
_dtfm[n++] = dtf / mass[type[i]];
_dtfm[n++] = dtf / mass[type[i]];
_dtfm[n++] = dtf / mass[type[i]];
} else {
_dtfm[n++] = 0.0;
_dtfm[n++] = 0.0;
_dtfm[n++] = 0.0;
}
}
}
}
double FixNVEIntel::memory_usage()
{
return FixNVE::memory_usage() + _nlocal_max * 3 * sizeof(double);
}
Event Timeline
Log In to Comment