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lammps/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
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fix_eos_table_rx_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Stan Moore (Sandia)
------------------------------------------------------------------------- */
#include <stdlib.h>
#include <string.h>
#include "fix_eos_table_rx_kokkos.h"
#include "atom_kokkos.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "comm.h"
#include <math.h>
#include "modify.h"
#include "atom_masks.h"
#define MAXLINE 1024
#ifdef DBL_EPSILON
#define MY_EPSILON (10.0*DBL_EPSILON)
#else
#define MY_EPSILON (10.0*2.220446049250313e-16)
#endif
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixEOStableRXKokkos<DeviceType>::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) :
FixEOStableRX(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
update_table = 1;
h_table = new TableHost();
d_table = new TableDevice();
k_error_flag = DAT::tdual_int_scalar("fix:error_flag");
k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag");
k_dHf = DAT::tdual_float_1d("fix:dHf",nspecies);
k_energyCorr = DAT::tdual_float_1d("fix:energyCorr",nspecies);
k_tempCorrCoeff = DAT::tdual_float_1d("fix:tempCorrCoeff",nspecies);
k_moleculeCorrCoeff = DAT::tdual_float_1d("fix:moleculeCorrCoeff",nspecies);
for (int n = 0; n < nspecies; n++) {
k_dHf.h_view(n) = dHf[n];
k_energyCorr.h_view(n) = energyCorr[n];
k_tempCorrCoeff.h_view(n) = tempCorrCoeff[n];
k_moleculeCorrCoeff.h_view(n) = moleculeCorrCoeff[n];
}
k_dHf.modify<LMPHostType>();
k_dHf.sync<DeviceType>();
d_dHf = k_dHf.view<DeviceType>();
k_energyCorr.modify<LMPHostType>();
k_energyCorr.sync<DeviceType>();
d_energyCorr = k_energyCorr.view<DeviceType>();
k_tempCorrCoeff.modify<LMPHostType>();
k_tempCorrCoeff.sync<DeviceType>();
d_tempCorrCoeff = k_tempCorrCoeff.view<DeviceType>();
k_moleculeCorrCoeff.modify<LMPHostType>();
k_moleculeCorrCoeff.sync<DeviceType>();
d_moleculeCorrCoeff = k_moleculeCorrCoeff.view<DeviceType>();
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixEOStableRXKokkos<DeviceType>::~FixEOStableRXKokkos()
{
if (copymode) return;
delete h_table;
delete d_table;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::setup(int vflag)
{
if (update_table)
create_kokkos_tables();
copymode = 1;
int nlocal = atom->nlocal;
boltz = force->boltz;
mask = atomKK->k_mask.view<DeviceType>();
uCond = atomKK->k_uCond.view<DeviceType>();
uMech = atomKK->k_uMech.view<DeviceType>();
uChem = atomKK->k_uChem.view<DeviceType>();
dpdTheta= atomKK->k_dpdTheta.view<DeviceType>();
uCG = atomKK->k_uCG.view<DeviceType>();
uCGnew = atomKK->k_uCGnew.view<DeviceType>();
dvector = atomKK->k_dvector.view<DeviceType>();
if (!this->restart_reset) {
atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXSetup>(0,nlocal),*this);
atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
}
// Communicate the updated momenta and velocities to all nodes
atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
comm->forward_comm_fix(this);
atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXTemperatureLookup>(0,nlocal),*this);
atomKK->modified(execution_space,DPDTHETA_MASK);
error_check();
copymode = 0;
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixEOStableRXKokkos<DeviceType>::operator()(TagFixEOStableRXSetup, const int &i) const {
if (mask[i] & groupbit) {
const double duChem = uCG[i] - uCGnew[i];
uChem[i] += duChem;
uCG[i] = 0.0;
uCGnew[i] = 0.0;
}
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixEOStableRXKokkos<DeviceType>::operator()(TagFixEOStableRXTemperatureLookup, const int &i) const {
if (mask[i] & groupbit)
temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]);
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::init()
{
if (update_table)
create_kokkos_tables();
copymode = 1;
int nlocal = atom->nlocal;
boltz = force->boltz;
mask = atomKK->k_mask.view<DeviceType>();
uCond = atomKK->k_uCond.view<DeviceType>();
uMech = atomKK->k_uMech.view<DeviceType>();
uChem = atomKK->k_uChem.view<DeviceType>();
dpdTheta= atomKK->k_dpdTheta.view<DeviceType>();
dvector = atomKK->k_dvector.view<DeviceType>();
if (this->restart_reset) {
atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXTemperatureLookup>(0,nlocal),*this);
atomKK->modified(execution_space,DPDTHETA_MASK);
} else {
atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXInit>(0,nlocal),*this);
atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK);
}
error_check();
copymode = 0;
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixEOStableRXKokkos<DeviceType>::operator()(TagFixEOStableRXInit, const int &i) const {
double tmp;
if (mask[i] & groupbit) {
if(dpdTheta[i] <= 0.0)
k_error_flag.d_view() = 1;
energy_lookup(i,dpdTheta[i],tmp);
uCond[i] = 0.0;
uMech[i] = tmp;
uChem[i] = 0.0;
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::post_integrate()
{
if (update_table)
create_kokkos_tables();
copymode = 1;
int nlocal = atom->nlocal;
boltz = force->boltz;
mask = atomKK->k_mask.view<DeviceType>();
uCond = atomKK->k_uCond.view<DeviceType>();
uMech = atomKK->k_uMech.view<DeviceType>();
uChem = atomKK->k_uChem.view<DeviceType>();
dpdTheta= atomKK->k_dpdTheta.view<DeviceType>();
dvector = atomKK->k_dvector.view<DeviceType>();
atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXTemperatureLookup2>(0,nlocal),*this);
atomKK->modified(execution_space,DPDTHETA_MASK);
error_check();
copymode = 0;
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixEOStableRXKokkos<DeviceType>::operator()(TagFixEOStableRXTemperatureLookup2, const int &i) const {
if (mask[i] & groupbit){
temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]);
if (dpdTheta[i] <= 0.0)
k_error_flag.d_view() = 1;
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::end_of_step()
{
if (update_table)
create_kokkos_tables();
copymode = 1;
int nlocal = atom->nlocal;
boltz = force->boltz;
mask = atomKK->k_mask.view<DeviceType>();
uCond = atomKK->k_uCond.view<DeviceType>();
uMech = atomKK->k_uMech.view<DeviceType>();
uChem = atomKK->k_uChem.view<DeviceType>();
dpdTheta= atomKK->k_dpdTheta.view<DeviceType>();
uCG = atomKK->k_uCG.view<DeviceType>();
uCGnew = atomKK->k_uCGnew.view<DeviceType>();
dvector = atomKK->k_dvector.view<DeviceType>();
// Communicate the ghost uCGnew
atomKK->sync(Host,UCG_MASK | UCGNEW_MASK);
comm->reverse_comm_fix(this);
atomKK->modified(Host,UCG_MASK | UCGNEW_MASK);
atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXSetup>(0,nlocal),*this);
atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
// Communicate the updated momenta and velocities to all nodes
atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
comm->forward_comm_fix(this);
atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK);
atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixEOStableRXTemperatureLookup2>(0,nlocal),*this);
atomKK->modified(execution_space,DPDTHETA_MASK);
error_check();
copymode = 0;
}
/* ----------------------------------------------------------------------
calculate potential ui at temperature thetai
------------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixEOStableRXKokkos<DeviceType>::energy_lookup(int id, double thetai, double &ui) const
{
int itable, nPG;
double fraction, uTmp, nMolecules, nTotal, nTotalPG;
double tolerance = 1.0e-10;
ui = 0.0;
nTotal = 0.0;
nTotalPG = 0.0;
nPG = 0;
if (rx_flag) {
for (int ispecies = 0; ispecies < nspecies; ispecies++ ) {
nTotal += dvector(ispecies,id);
if (fabs(d_moleculeCorrCoeff[ispecies]) > tolerance) {
nPG++;
nTotalPG += dvector(ispecies,id);
}
}
} else {
nTotal = 1.0;
}
for(int ispecies=0;ispecies<nspecies;ispecies++){
//Table *tb = &tables[ispecies];
//thetai = MAX(thetai,tb->lo);
thetai = MAX(thetai,d_table_const.lo(ispecies));
//thetai = MIN(thetai,tb->hi);
thetai = MIN(thetai,d_table_const.hi(ispecies));
if (tabstyle == LINEAR) {
//itable = static_cast<int> ((thetai - tb->lo) * tb->invdelta);
itable = static_cast<int> ((thetai - d_table_const.lo(ispecies)) * d_table_const.invdelta(ispecies));
//fraction = (thetai - tb->r[itable]) * tb->invdelta;
fraction = (thetai - d_table_const.r(ispecies,itable)) * d_table_const.invdelta(ispecies);
//uTmp = tb->e[itable] + fraction*tb->de[itable];
uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable);
uTmp += d_dHf[ispecies];
uTmp += d_tempCorrCoeff[ispecies]*thetai; // temperature correction
uTmp += d_energyCorr[ispecies]; // energy correction
if (nPG > 0) ui += d_moleculeCorrCoeff[ispecies]*nTotalPG/double(nPG); // molecule correction
if (rx_flag) nMolecules = dvector(ispecies,id);
else nMolecules = 1.0;
ui += nMolecules*uTmp;
}
}
ui = ui - double(nTotal+1.5)*boltz*thetai;
}
/* ----------------------------------------------------------------------
calculate temperature thetai at energy ui
------------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixEOStableRXKokkos<DeviceType>::temperature_lookup(int id, double ui, double &thetai) const
{
//Table *tb = &tables[0];
int it;
double t1,t2,u1,u2,f1,f2;
double maxit = 100;
double temp;
double delta = 0.001;
double tolerance = 1.0e-10;
int lo = d_table_const.lo(0);
int hi = d_table_const.hi(0);
// Store the current thetai in t1
t1 = MAX(thetai,lo);
t1 = MIN(t1,hi);
if(t1==hi) delta = -delta;
// Compute u1 at thetai
energy_lookup(id,t1,u1);
// Compute f1
f1 = u1 - ui;
// Compute guess of t2
t2 = (1.0 + delta)*t1;
// Compute u2 at t2
energy_lookup(id,t2,u2);
// Compute f1
f2 = u2 - ui;
// Apply the Secant Method
for(it=0; it<maxit; it++){
if(fabs(f2-f1) < MY_EPSILON){
if(isnan(f1) || isnan(f2)) k_error_flag.d_view() = 2;
temp = t1;
temp = MAX(temp,lo);
temp = MIN(temp,hi);
k_warning_flag.d_view() = 1;
break;
}
temp = t2 - f2*(t2-t1)/(f2-f1);
if(fabs(temp-t2) < tolerance) break;
f1 = f2;
t1 = t2;
t2 = temp;
energy_lookup(id,t2,u2);
f2 = u2 - ui;
}
if(it==maxit){
if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2))
k_error_flag.d_view() = 2;
else
k_error_flag.d_view() = 3;
}
thetai = temp;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
int FixEOStableRXKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
{
int ii,jj,m;
HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view;
HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
m = 0;
for (ii = 0; ii < n; ii++) {
jj = list[ii];
buf[m++] = h_uChem[jj];
buf[m++] = h_uCG[jj];
buf[m++] = h_uCGnew[jj];
}
return m;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
{
int ii,m,last;
HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view;
HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
m = 0;
last = first + n ;
for (ii = first; ii < last; ii++){
h_uChem[ii] = buf[m++];
h_uCG[ii] = buf[m++];
h_uCGnew[ii] = buf[m++];
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
int FixEOStableRXKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
{
int i,m,last;
HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
buf[m++] = h_uCG[i];
buf[m++] = h_uCGnew[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
{
int i,j,m;
HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view;
HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
h_uCG[j] += buf[m++];
h_uCGnew[j] += buf[m++];
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::error_check()
{
k_error_flag.template modify<DeviceType>();
k_error_flag.template sync<LMPHostType>();
if (k_error_flag.h_view() == 1)
error->one(FLERR,"Internal temperature <= zero");
else if (k_error_flag.h_view() == 2)
error->one(FLERR,"NaN detected in secant solver.");
else if (k_error_flag.h_view() == 3)
error->one(FLERR,"Maxit exceeded in secant solver.");
k_warning_flag.template modify<DeviceType>();
k_warning_flag.template sync<LMPHostType>();
if (k_warning_flag.h_view()) {
error->warning(FLERR,"Secant solver did not converge because table bounds were exceeded.");
k_warning_flag.h_view() = 0;
k_warning_flag.template modify<LMPHostType>();
k_warning_flag.template sync<DeviceType>();
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixEOStableRXKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
memory->create_kokkos(d_table->lo,h_table->lo,ntables,"Table::lo");
memory->create_kokkos(d_table->hi,h_table->hi,ntables,"Table::hi");
memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
if(tabstyle == LINEAR) {
memory->create_kokkos(d_table->r,h_table->r,ntables,tablength,"Table::r");
memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
}
for(int i=0; i < ntables; i++) {
Table* tb = &tables[i];
h_table->lo[i] = tb->lo;
h_table->hi[i] = tb->hi;
h_table->invdelta[i] = tb->invdelta;
for(int j = 0; j<h_table->r.dimension_1(); j++)
h_table->r(i,j) = tb->r[j];
for(int j = 0; j<h_table->e.dimension_1(); j++)
h_table->e(i,j) = tb->e[j];
for(int j = 0; j<h_table->de.dimension_1(); j++)
h_table->de(i,j) = tb->de[j];
}
Kokkos::deep_copy(d_table->lo,h_table->lo);
Kokkos::deep_copy(d_table->hi,h_table->hi);
Kokkos::deep_copy(d_table->invdelta,h_table->invdelta);
Kokkos::deep_copy(d_table->r,h_table->r);
Kokkos::deep_copy(d_table->e,h_table->e);
Kokkos::deep_copy(d_table->de,h_table->de);
d_table_const.lo = d_table->lo;
d_table_const.hi = d_table->hi;
d_table_const.invdelta = d_table->invdelta;
d_table_const.r = d_table->r;
d_table_const.e = d_table->e;
d_table_const.de = d_table->de;
update_table = 0;
}
/* ---------------------------------------------------------------------- */
namespace LAMMPS_NS {
template class FixEOStableRXKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixEOStableRXKokkos<LMPHostType>;
#endif
}
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