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lammps/src/KOKKOS/fix_langevin_kokkos.cpp
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fix_langevin_kokkos.cpp
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/* ----------------------------------------------------------------------
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 <math.h>
#include <stdio.h>
#include <string.h>
#include "fix_langevin_kokkos.h"
#include "atom_masks.h"
#include "atom_kokkos.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "memory.h"
#include "group.h"
#include "random_mars.h"
#include "compute.h"
#include "comm.h"
#include "modify.h"
#include "input.h"
#include "variable.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{NOBIAS,BIAS};
enum{CONSTANT,EQUAL,ATOM};
#define SINERTIA 0.4 // moment of inertia prefactor for sphere
#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **arg) :
FixLangevin(lmp, narg, arg),rand_pool(seed + comm->me)
{
atomKK = (AtomKokkos *) atom;
int ntypes = atomKK->ntypes;
// allocate per-type arrays for force prefactors
memory->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
memory->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
memory->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
d_gfactor1 = k_gfactor1.template view<DeviceType>();
h_gfactor1 = k_gfactor1.template view<LMPHostType>();
d_gfactor2 = k_gfactor2.template view<DeviceType>();
h_gfactor2 = k_gfactor2.template view<LMPHostType>();
d_ratio = k_ratio.template view<DeviceType>();
h_ratio = k_ratio.template view<LMPHostType>();
// optional args
for (int i = 1; i <= ntypes; i++) ratio[i] = 1.0;
k_ratio.template modify<LMPHostType>();
if(gjfflag){
nvalues = 3;
grow_arrays(atomKK->nmax);
atom->add_callback(0);
// initialize franprev to zero
for (int i = 0; i < atomKK->nlocal; i++) {
franprev[i][0] = 0.0;
franprev[i][1] = 0.0;
franprev[i][2] = 0.0;
}
k_franprev.template modify<LMPHostType>();
}
if(zeroflag){
k_fsumall = tdual_double_1d_3n("langevin:fsumall");
h_fsumall = k_fsumall.template view<LMPHostType>();
d_fsumall = k_fsumall.template view<DeviceType>();
}
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = V_MASK | F_MASK | MASK_MASK | RMASS_MASK | TYPE_MASK;
datamask_modify = F_MASK;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
{
memory->destroy_kokkos(k_gfactor1,gfactor1);
memory->destroy_kokkos(k_gfactor2,gfactor2);
memory->destroy_kokkos(k_ratio,ratio);
memory->destroy_kokkos(k_flangevin,flangevin);
if(gjfflag) memory->destroy_kokkos(k_franprev,franprev);
memory->destroy_kokkos(k_tforce,tforce);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::init()
{
FixLangevin::init();
if(oflag)
error->all(FLERR,"Fix langevin omega is not yet implemented with kokkos");
if(ascale)
error->all(FLERR,"Fix langevin angmom is not yet implemented with kokkos");
// prefactors are modified in the init
k_gfactor1.template modify<LMPHostType>();
k_gfactor2.template modify<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
{
memory->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
d_franprev = k_franprev.template view<DeviceType>();
h_franprev = k_franprev.template view<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::post_force(int vflag)
{
// sync the device views which might have been modified on host
atomKK->sync(execution_space,datamask_read);
rmass = atomKK->rmass;
f = atomKK->k_f.template view<DeviceType>();
v = atomKK->k_v.template view<DeviceType>();
type = atomKK->k_type.template view<DeviceType>();
mask = atomKK->k_mask.template view<DeviceType>();
k_gfactor1.template sync<DeviceType>();
k_gfactor2.template sync<DeviceType>();
k_ratio.template sync<DeviceType>();
if(gjfflag) k_franprev.template sync<DeviceType>();
boltz = force->boltz;
dt = update->dt;
mvv2e = force->mvv2e;
ftm2v = force->ftm2v;
fran_prop_const = sqrt(24.0*boltz/t_period/dt/mvv2e);
compute_target(); // modifies tforce vector, hence sync here
k_tforce.template sync<DeviceType>();
double fsum[3],fsumall[3];
bigint count;
int nlocal = atomKK->nlocal;
if (zeroflag) {
fsum[0] = fsum[1] = fsum[2] = 0.0;
count = group->count(igroup);
if (count == 0)
error->all(FLERR,"Cannot zero Langevin force of 0 atoms");
}
// reallocate flangevin if necessary
if (tallyflag) {
if (nlocal > maxatom1) {
memory->destroy_kokkos(k_flangevin,flangevin);
maxatom1 = atomKK->nmax;
memory->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
d_flangevin = k_flangevin.template view<DeviceType>();
h_flangevin = k_flangevin.template view<LMPHostType>();
}
}
// account for bias velocity
if(tbiasflag == BIAS){
temperature->compute_scalar();
temperature->remove_bias_all(); // modifies velocities
// if temeprature compute is kokkosized host-devcie comm won't be needed
atomKK->modified(Host,V_MASK);
atomKK->sync(execution_space,V_MASK);
}
// compute langevin force in parallel on the device
FSUM s_fsum;
if (tstyle == ATOM)
if (gjfflag)
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else{
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else{
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,1,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,1,0,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,1,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,1,0,0,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (gjfflag)
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,1,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,1,0,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (tallyflag)
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,1,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (tbiasflag == BIAS)
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,1,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (rmass)
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,1,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
else
if (zeroflag) {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,1> post_functor(this);
Kokkos::parallel_reduce(nlocal,post_functor,s_fsum);
}
else {
FixLangevinKokkosPostForceFunctor<DeviceType,0,0,0,0,0,0> post_functor(this);
Kokkos::parallel_for(nlocal,post_functor);
}
DeviceType::fence();
if(tbiasflag == BIAS){
temperature->restore_bias_all(); // modifies velocities
atomKK->modified(Host,V_MASK);
}
// set modify flags for the views modified in post_force functor
if (gjfflag) k_franprev.template modify<DeviceType>();
if (tallyflag) k_flangevin.template modify<DeviceType>();
// set total force to zero
if (zeroflag) {
fsum[0] = s_fsum.fx; fsum[1] = s_fsum.fy; fsum[2] = s_fsum.fz;
MPI_Allreduce(fsum,fsumall,3,MPI_DOUBLE,MPI_SUM,world);
h_fsumall(0) = fsumall[0]/count;
h_fsumall(1) = fsumall[1]/count;
h_fsumall(2) = fsumall[2]/count;
k_fsumall.template modify<LMPHostType>();
k_fsumall.template sync<DeviceType>();
// set total force zero in parallel on the device
FixLangevinKokkosZeroForceFunctor<DeviceType> zero_functor(this);
Kokkos::parallel_for(nlocal,zero_functor);
DeviceType::fence();
}
// f is modified by both post_force and zero_force functors
atomKK->modified(execution_space,datamask_modify);
// thermostat omega and angmom
// if (oflag) omega_thermostat();
// if (ascale) angmom_thermostat();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
KOKKOS_INLINE_FUNCTION
FSUM FixLangevinKokkos<DeviceType>::post_force_item(int i) const
{
FSUM fsum;
double fdrag[3],fran[3];
double gamma1,gamma2;
double fswap;
double tsqrt_t = tsqrt;
if (mask[i] & groupbit) {
rand_type rand_gen = rand_pool.get_state();
if(Tp_TSTYLEATOM) tsqrt_t = sqrt(d_tforce[i]);
if(Tp_RMASS){
gamma1 = -rmass[i] / t_period / ftm2v;
gamma2 = sqrt(rmass[i]) * fran_prop_const / ftm2v;
gamma1 *= 1.0/d_ratio[type[i]];
gamma2 *= 1.0/sqrt(d_ratio[type[i]]) * tsqrt_t;
} else {
gamma1 = d_gfactor1[type[i]];
gamma2 = d_gfactor2[type[i]] * tsqrt_t;
}
fran[0] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
fran[1] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
fran[2] = gamma2 * (rand_gen.drand() - 0.5); //(random->uniform()-0.5);
if(Tp_BIAS){
fdrag[0] = gamma1*v(i,0);
fdrag[1] = gamma1*v(i,1);
fdrag[2] = gamma1*v(i,2);
if (v(i,0) == 0.0) fran[0] = 0.0;
if (v(i,1) == 0.0) fran[1] = 0.0;
if (v(i,2) == 0.0) fran[2] = 0.0;
}else{
fdrag[0] = gamma1*v(i,0);
fdrag[1] = gamma1*v(i,1);
fdrag[2] = gamma1*v(i,2);
}
if (Tp_GJF) {
fswap = 0.5*(fran[0]+d_franprev(i,0));
d_franprev(i,0) = fran[0];
fran[0] = fswap;
fswap = 0.5*(fran[1]+d_franprev(i,1));
d_franprev(i,1) = fran[1];
fran[1] = fswap;
fswap = 0.5*(fran[2]+d_franprev(i,2));
d_franprev(i,2) = fran[2];
fran[2] = fswap;
fdrag[0] *= gjffac;
fdrag[1] *= gjffac;
fdrag[2] *= gjffac;
fran[0] *= gjffac;
fran[1] *= gjffac;
fran[2] *= gjffac;
f(i,0) *= gjffac;
f(i,1) *= gjffac;
f(i,2) *= gjffac;
}
f(i,0) += fdrag[0] + fran[0];
f(i,1) += fdrag[1] + fran[1];
f(i,2) += fdrag[2] + fran[2];
if (Tp_TALLY) {
d_flangevin(i,0) = fdrag[0] + fran[0];
d_flangevin(i,1) = fdrag[1] + fran[1];
d_flangevin(i,2) = fdrag[2] + fran[2];
}
if (Tp_ZERO) {
fsum.fx = fran[0];
fsum.fy = fran[1];
fsum.fz = fran[2];
}
rand_pool.free_state(rand_gen);
}
return fsum;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixLangevinKokkos<DeviceType>::zero_force_item(int i) const
{
if (mask[i] & groupbit) {
f(i,0) -= d_fsumall[0];
f(i,1) -= d_fsumall[1];
f(i,2) -= d_fsumall[2];
}
}
/* ----------------------------------------------------------------------
set current t_target and t_sqrt
------------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::compute_target()
{
atomKK->sync(Host, MASK_MASK);
mask = atomKK->k_mask.template view<DeviceType>();
int nlocal = atomKK->nlocal;
double delta = update->ntimestep - update->beginstep;
if (delta != 0.0) delta /= update->endstep - update->beginstep;
// if variable temp, evaluate variable, wrap with clear/add
// reallocate tforce array if necessary
if (tstyle == CONSTANT) {
t_target = t_start + delta * (t_stop-t_start);
tsqrt = sqrt(t_target);
} else {
modify->clearstep_compute();
if (tstyle == EQUAL) {
t_target = input->variable->compute_equal(tvar);
if (t_target < 0.0)
error->one(FLERR,"Fix langevin variable returned negative temperature");
tsqrt = sqrt(t_target);
} else {
if (nlocal > maxatom2) {
maxatom2 = atom->nmax;
memory->destroy_kokkos(k_tforce,tforce);
memory->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
d_tforce = k_tforce.template view<DeviceType>();
h_tforce = k_tforce.template view<LMPHostType>();
}
input->variable->compute_atom(tvar,igroup,tforce,1,0); // tforce is modified on host
k_tforce.template modify<LMPHostType>();
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (h_tforce[i] < 0.0)
error->one(FLERR,
"Fix langevin variable returned negative temperature");
}
modify->addstep_compute(update->ntimestep + 1);
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::reset_dt()
{
if (atomKK->mass) {
for (int i = 1; i <= atomKK->ntypes; i++) {
h_gfactor2[i] = sqrt(atomKK->mass[i]) *
sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
force->ftm2v;
h_gfactor2[i] *= 1.0/sqrt(h_ratio[i]);
}
k_gfactor2.template modify<LMPHostType>();
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
double FixLangevinKokkos<DeviceType>::compute_scalar()
{
if (!tallyflag || flangevin == NULL) return 0.0;
v = atomKK->k_v.template view<DeviceType>();
mask = atomKK->k_mask.template view<DeviceType>();
// capture the very first energy transfer to thermal reservoir
if (update->ntimestep == update->beginstep) {
energy_onestep = 0.0;
atomKK->sync(execution_space,V_MASK | MASK_MASK);
int nlocal = atomKK->nlocal;
k_flangevin.template sync<DeviceType>();
FixLangevinKokkosTallyEnergyFunctor<DeviceType> scalar_functor(this);
Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep);
DeviceType::fence();
energy = 0.5*energy_onestep*update->dt;
}
// convert midstep energy back to previous fullstep energy
double energy_me = energy - 0.5*energy_onestep*update->dt;
double energy_all;
MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
return -energy_all;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
double FixLangevinKokkos<DeviceType>::compute_energy_item(int i) const
{
double energy;
if (mask[i] & groupbit)
energy = d_flangevin(i,0)*v(i,0) + d_flangevin(i,1)*v(i,1) +
d_flangevin(i,2)*v(i,2);
return energy;
}
/* ----------------------------------------------------------------------
tally energy transfer to thermal reservoir
------------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::end_of_step()
{
if (!tallyflag) return;
v = atomKK->k_v.template view<DeviceType>();
mask = atomKK->k_mask.template view<DeviceType>();
atomKK->sync(execution_space,V_MASK | MASK_MASK);
int nlocal = atomKK->nlocal;
energy_onestep = 0.0;
k_flangevin.template sync<DeviceType>();
FixLangevinKokkosTallyEnergyFunctor<DeviceType> tally_functor(this);
Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep);
DeviceType::fence();
energy += energy_onestep*update->dt;
}
/* ----------------------------------------------------------------------
copy values within local atom-based array
------------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::copy_arrays(int i, int j, int delflag)
{
for (int m = 0; m < nvalues; m++)
h_franprev(j,m) = h_franprev(i,m);
k_franprev.template modify<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::cleanup_copy()
{
random = NULL;
tstr = NULL;
gfactor1 = NULL;
gfactor2 = NULL;
ratio = NULL;
id_temp = NULL;
flangevin = NULL;
tforce = NULL;
gjfflag = 0;
franprev = NULL;
id = style = NULL;
vatom = NULL;
}
template class FixLangevinKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixLangevinKokkos<LMPHostType>;
#endif
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