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lammps/src/KOKKOS/fix_eos_table_rx_kokkos.h
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fix_eos_table_rx_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(eos/table/rx/kk,FixEOStableRXKokkos<LMPDeviceType>)
FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos<LMPDeviceType>)
FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_EOS_TABLE_RX_KOKKOS_H
#define LMP_FIX_EOS_TABLE_RX_KOKKOS_H
#include "fix_eos_table_rx.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
struct TagFixEOStableRXInit{};
struct TagFixEOStableRXSetup{};
struct TagFixEOStableRXTemperatureLookup{};
struct TagFixEOStableRXTemperatureLookup2{};
template<class DeviceType>
class FixEOStableRXKokkos : public FixEOStableRX {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
FixEOStableRXKokkos(class LAMMPS *, int, char **);
virtual ~FixEOStableRXKokkos();
void setup(int);
void init();
void post_integrate();
void end_of_step();
KOKKOS_INLINE_FUNCTION
void operator()(TagFixEOStableRXInit, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagFixEOStableRXSetup, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagFixEOStableRXTemperatureLookup, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagFixEOStableRXTemperatureLookup2, const int&) const;
KOKKOS_INLINE_FUNCTION
void energy_lookup(int, double, double &) const;
KOKKOS_INLINE_FUNCTION
void temperature_lookup(int, double, double &) const;
protected:
//struct Table {
// int ninput;
// double lo,hi;
// double *rfile,*efile;
// double *e2file;
// double delta,invdelta,deltasq6;
// double *r,*e,*de,*e2;
//};
//Table *tables, *tables2;
/*struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_int_1d_randomread lo,hi;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread invdelta;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread r,e,de;
};*/
//Its faster not to use texture fetch if the number of tables is less than 32!
struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_int_1d lo,hi;
typename ArrayTypes<DeviceType>::t_ffloat_1d invdelta;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread r,e,de;
};
struct TableDevice {
typename ArrayTypes<DeviceType>::t_int_1d lo,hi;
typename ArrayTypes<DeviceType>::t_ffloat_1d invdelta;
typename ArrayTypes<DeviceType>::t_ffloat_2d r,e,de;
};
struct TableHost {
typename ArrayTypes<LMPHostType>::t_int_1d lo,hi;
typename ArrayTypes<LMPHostType>::t_ffloat_1d invdelta;
typename ArrayTypes<LMPHostType>::t_ffloat_2d r,e,de;
};
TableDeviceConst d_table_const;
TableDevice* d_table;
TableHost* h_table;
int **tabindex;
double boltz;
void allocate();
void error_check();
int update_table;
void create_kokkos_tables();
DAT::tdual_float_1d k_dHf,k_energyCorr,k_tempCorrCoeff,k_moleculeCorrCoeff;
typename AT::t_float_1d d_dHf,d_energyCorr,d_tempCorrCoeff,d_moleculeCorrCoeff;
typename AT::t_int_1d mask;
typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem;
typename AT::t_float_2d dvector;
DAT::tdual_int_scalar k_error_flag;
DAT::tdual_int_scalar k_warning_flag;
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 *);
};
}
#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: FixEOStableRXKokkos requires a fix rx command.
The fix rx command must come before the pair style command in the input file
E: There are no rx species specified
There must be at least one species specified through the fix rx command
E: Invalid eos/table/rx length
The eos/table/rx table must have more than one entry.
E: eos/table/rx values are not increasing
The equation-of-state must an increasing function
E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd)
Self-explanatory.
E: Internal temperature <= zero.
Self-explanatory.
E: Cannot open eos table/rx potential file %s
Self-explanatory.
E: Incorrect format in eos table/rx file
Self-explanatory.
E: Cannot open file %s
Self-explanatory.
E: Did not find keyword in table file
Self-explanatory.
E: Illegal fix eos/table/rx command
Incorrect number of arguments specified for the fix eos/table/rx command.
E: Invalid keyword in fix eos/table/rx parameters
Self-explanatory.
E: The number of columns in fix eos/table/rx does not match the number of species.
Self-explanatory. Check format for fix eos/table/rx file.
E: fix eos/table/rx parameters did not set N
The number of table entries was not set in the eos/table/rx file
W: Secant solver did not converge because table bounds were exceeded
The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned
E: NaN detected in secant solver.
Self-explanatory.
E: Maxit exceeded in secant solver
The maximum number of interations was exceeded in the secant solver
*/
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