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fix_shardlow_kokkos.h
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Tue, Nov 5, 23:33

fix_shardlow_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(shardlow/kk,FixShardlowKokkos<LMPDeviceType>)
FixStyle(shardlow/kk/device,FixShardlowKokkos<LMPDeviceType>)
FixStyle(shardlow/kk/host,FixShardlowKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_SHARDLOW_KOKKOS_H
#define LMP_FIX_SHARDLOW_KOKKOS_H
#include "float.h"
#include "fix_shardlow.h"
#include "kokkos_type.h"
#include "neigh_list_kokkos.h"
#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
#include "pair_dpd_fdt_kokkos.h"
#endif
#include "pair_dpd_fdt_energy_kokkos.h"
namespace LAMMPS_NS {
template<bool STACKPARAMS>
struct TagFixShardlowSSAUpdateDPDE{};
template<bool STACKPARAMS>
struct TagFixShardlowSSAUpdateDPDEGhost{};
template<class DeviceType>
class FixShardlowKokkos : public FixShardlow {
public:
typedef ArrayTypes<DeviceType> AT;
NeighListKokkos<DeviceType> *k_list; // The SSA specific neighbor list
FixShardlowKokkos(class LAMMPS *, int, char **);
~FixShardlowKokkos();
int setmask();
virtual void init();
virtual void init_list(int, class NeighList *);
virtual void initial_integrate(int);
void setup_pre_neighbor();
void pre_neighbor();
double memory_usage();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_forward_comm(int , int *, double *, int, int *);
void unpack_forward_comm(int , int , double *);
struct params_ssa {
KOKKOS_INLINE_FUNCTION
params_ssa(){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;};
KOKKOS_INLINE_FUNCTION
params_ssa(int i){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;};
F_FLOAT cutinv,halfsigma,kappa,alpha;
};
template<bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void operator()(TagFixShardlowSSAUpdateDPDE<STACKPARAMS>, const int&) const;
template<bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void operator()(TagFixShardlowSSAUpdateDPDEGhost<STACKPARAMS>, const int&) const;
#ifdef DEBUG_SSA_PAIR_CT
typename AT::t_int_2d d_counters;
typename HAT::t_int_2d h_counters;
typename AT::t_int_1d d_hist;
typename HAT::t_int_1d h_hist;
#endif
protected:
int workPhase;
double theta_ij_inv,boltz_inv,ftm2v,dt;
#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
// class PairDPDfdt *pairDPD; FIXME as per k_pairDPDE below
#endif
PairDPDfdtEnergyKokkos<DeviceType> *k_pairDPDE;
int maxRNG;
#ifdef DPD_USE_RAN_MARS
class RanMars **pp_random;
#elif defined(DPD_USE_Random_XorShift1024)
Kokkos::Random_XorShift1024_Pool<DeviceType> rand_pool;
typedef typename Kokkos::Random_XorShift1024_Pool<DeviceType>::generator_type rand_type;
#else
Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
#endif
Kokkos::DualView<params_ssa**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_ssa**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types
params_ssa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
typename DAT::tdual_v_array k_v_t0;
// typename AT::t_v_array d_v_t0; v_t0 only used in comm routines (on host)
typename HAT::t_v_array h_v_t0;
typename AT::t_x_array x;
typename AT::t_v_array v;
typename HAT::t_v_array h_v;
typename AT::t_efloat_1d uCond, uMech;
typename HAT::t_efloat_1d h_uCond, h_uMech;
typename AT::t_int_1d type;
bool massPerI;
typename AT::t_float_1d_randomread masses;
typename AT::t_efloat_1d dpdTheta;
double dtsqrt; // = sqrt(update->dt);
int ghostmax;
int nlocal, nghost;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist, d_numneigh;
int ssa_phaseCt;
typename AT::t_int_1d ssa_phaseLen;
typename AT::t_int_2d ssa_itemLoc, ssa_itemLen;
int ssa_gphaseCt;
typename AT::t_int_1d ssa_gphaseLen;
typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen;
#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE
template<bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void ssa_update_dpd(int, int, int) const; // Constant Temperature
#endif
template<bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void ssa_update_dpde(int, int, int) const; // Constant Energy
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Must use dpd/fdt pair_style with fix shardlow
Self-explanatory.
E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow
E: A deterministic integrator must be specified after fix shardlow in input
file (e.g. fix nve or fix nph).
Self-explanatory.
E: Cannot use constant temperature integration routines with DPD
Self-explanatory. Must use deterministic integrators such as nve or nph
E: Fix shardlow does not yet support triclinic geometries
Self-explanatory.
E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either
reduce the number of processors requested, or change the cutoff/skin
The Shardlow splitting algorithm requires the size of the sub-domain lengths
to be are larger than twice the cutoff+skin. Generally, the domain decomposition
is dependant on the number of processors requested.
*/

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