USER-DPD: initial Kokkos port, first steps from Aug 24th ARL Kokkos hackathon
atom_vec_dpd_kokkos
pair_dpd_fdt_energy_kokkos without the Oct 7th VV support from e27ed6c
This commit is contained in:
Tim Mattox
@ -51,6 +51,12 @@ class AtomKokkos : public Atom {
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DAT::tdual_int_2d k_improper_type;
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DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4;
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// USER-DPD package
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DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew,
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k_rho,k_dpdTheta,k_duChem;
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AtomKokkos(class LAMMPS *);
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~AtomKokkos();
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1872
src/USER-DPD/atom_vec_dpd_kokkos.cpp
Normal file
1872
src/USER-DPD/atom_vec_dpd_kokkos.cpp
Normal file
File diff suppressed because it is too large
Load Diff
135
src/USER-DPD/atom_vec_dpd_kokkos.h
Normal file
135
src/USER-DPD/atom_vec_dpd_kokkos.h
Normal file
@ -0,0 +1,135 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef ATOM_CLASS
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AtomStyle(dpd/kk,AtomVecDPDKokkos)
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#else
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#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H
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#define LMP_ATOM_VEC_DPD_KOKKOS_H
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#include "atom_vec_kokkos.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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class AtomVecDPDKokkos : public AtomVecKokkos {
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public:
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AtomVecDPDKokkos(class LAMMPS *);
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virtual ~AtomVecDPDKokkos() {}
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void grow(int);
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void copy(int, int, int);
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int pack_comm(int, int *, double *, int, int *);
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int pack_comm_vel(int, int *, double *, int, int *);
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int pack_comm_hybrid(int, int *, double *);
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void unpack_comm(int, int, double *);
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void unpack_comm_vel(int, int, double *);
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int unpack_comm_hybrid(int, int, double *);
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int pack_reverse(int, int, double *);
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void unpack_reverse(int, int *, double *);
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int pack_border(int, int *, double *, int, int *);
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int pack_border_vel(int, int *, double *, int, int *);
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int pack_border_hybrid(int, int *, double *);
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void unpack_border(int, int, double *);
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void unpack_border_vel(int, int, double *);
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int unpack_border_hybrid(int, int, double *);
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int pack_exchange(int, double *);
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int unpack_exchange(double *);
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int size_restart();
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int pack_restart(int, double *);
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int unpack_restart(double *);
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void create_atom(int, double *);
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void data_atom(double *, tagint, char **);
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int data_atom_hybrid(int, char **);
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void pack_data(double **);
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int pack_data_hybrid(int, double *);
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void write_data(FILE *, int, double **);
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int write_data_hybrid(FILE *, double *);
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bigint memory_usage();
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void grow_reset();
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int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
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const int & iswap,
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const DAT::tdual_xfloat_2d &buf,
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const int &pbc_flag, const int pbc[]);
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void unpack_comm_kokkos(const int &n, const int &nfirst,
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const DAT::tdual_xfloat_2d &buf);
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int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
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const int & iswap, const int nfirst,
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const int &pbc_flag, const int pbc[]);
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int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
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DAT::tdual_xfloat_2d buf,int iswap,
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int pbc_flag, int *pbc, ExecutionSpace space);
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void unpack_border_kokkos(const int &n, const int &nfirst,
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const DAT::tdual_xfloat_2d &buf,
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ExecutionSpace space);
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int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
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DAT::tdual_int_1d k_sendlist,
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DAT::tdual_int_1d k_copylist,
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ExecutionSpace space, int dim,
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X_FLOAT lo, X_FLOAT hi);
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int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
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int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
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ExecutionSpace space);
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void sync(ExecutionSpace space, unsigned int mask);
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void modified(ExecutionSpace space, unsigned int mask);
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void sync_overlapping_device(ExecutionSpace space, unsigned int mask);
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double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta;
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double *duChem;
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protected:
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DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem;
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HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem;
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tagint *tag;
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imageint *image;
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int *type,*mask;
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double **x,**v,**f;
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DAT::t_tagint_1d d_tag;
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HAT::t_tagint_1d h_tag;
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DAT::t_imageint_1d d_image;
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HAT::t_imageint_1d h_image;
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DAT::t_int_1d d_type, d_mask;
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HAT::t_int_1d h_type, h_mask;
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DAT::t_x_array d_x;
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DAT::t_v_array d_v;
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DAT::t_f_array d_f;
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HAT::t_x_array h_x;
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HAT::t_v_array h_v;
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HAT::t_f_array h_f;
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DAT::tdual_int_1d k_count;
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Per-processor system is too big
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The number of owned atoms plus ghost atoms on a single
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processor must fit in 32-bit integer.
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E: Invalid atom type in Atoms section of data file
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Atom types must range from 1 to specified # of types.
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*/
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373
src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp
Normal file
373
src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp
Normal file
@ -0,0 +1,373 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: James Larentzos (U.S. Army Research Laboratory)
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------------------------------------------------------------------------- */
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include "pair_dpd_fdt_energy_kokkos.h"
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#include "kokkos.h"
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#include "atom_kokkos.h"
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#include "atom_vec.h"
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#include "comm.h"
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#include "update.h"
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#include "fix.h"
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#include "force.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "random_mars.h"
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#include "math_const.h"
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#include "memory.h"
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#include "modify.h"
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#include "error.h"
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#include "atom_masks.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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#define KOKKOS_CUDA_MAX_THREADS 256
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#define KOKKOS_CUDA_MIN_BLOCKS 8
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#define EPSILON 1.0e-10
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairDPDfdtEnergyKokkos<DeviceType>::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDPDfdtEnergy(lmp)
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{
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atomKK = (AtomKokkos *) atom;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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cutsq = NULL;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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PairDPDfdtEnergyKokkos<DeviceType>::~PairDPDfdtEnergyKokkos()
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{
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if (allocated) {
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memory->destroy_kokkos(k_eatom,eatom);
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memory->destroy_kokkos(k_vatom,vatom);
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k_cutsq = DAT::tdual_ffloat_2d();
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memory->sfree(cutsq);
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eatom = NULL;
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vatom = NULL;
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cutsq = NULL;
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairDPDfdtEnergyKokkos<DeviceType>::cleanup_copy() {
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// WHY needed: this prevents parent copy from deallocating any arrays
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allocated = 0;
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cutsq = NULL;
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eatom = NULL;
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vatom = NULL;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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{
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eflag = eflag_in;
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vflag = vflag_in;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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memory->destroy_kokkos(k_eatom,eatom);
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memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
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d_eatom = k_eatom.view<DeviceType>();
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}
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if (vflag_atom) {
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memory->destroy_kokkos(k_vatom,vatom);
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memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
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d_vatom = k_vatom.view<DeviceType>();
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}
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atomKK->sync(execution_space,datamask_read);
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k_cutsq.template sync<DeviceType>();
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if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
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else atomKK->modified(execution_space,F_MASK);
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x = atomKK->k_x.view<DeviceType>();
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c_x = atomKK->k_x.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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type = atomKK->k_type.view<DeviceType>();
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tag = atomKK->k_tag.view<DeviceType>();
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nlocal = atom->nlocal;
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nall = atom->nlocal + atom->nghost;
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newton_pair = force->newton_pair;
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special_lj[0] = force->special_lj[0];
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special_lj[1] = force->special_lj[1];
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special_lj[2] = force->special_lj[2];
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special_lj[3] = force->special_lj[3];
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// loop over neighbors of my atoms
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EV_FLOAT ev = pair_compute<PairDPDfdtEnergyKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
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if (eflag_global) eng_vdwl += ev.evdwl;
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if (vflag_global) {
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virial[0] += ev.v[0];
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virial[1] += ev.v[1];
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virial[2] += ev.v[2];
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virial[3] += ev.v[3];
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virial[4] += ev.v[4];
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virial[5] += ev.v[5];
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}
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if (vflag_fdotr) pair_virial_fdotr_compute(this);
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if (eflag_atom) {
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k_eatom.template modify<DeviceType>();
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k_eatom.template sync<LMPHostType>();
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}
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if (vflag_atom) {
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k_vatom.template modify<DeviceType>();
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k_vatom.template sync<LMPHostType>();
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}
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairDPDfdtEnergyKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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(void) i;
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(void) j;
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const F_FLOAT r = sqrt(rsq);
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if (r < EPSILON) return 0; // r can be 0.0 in DPD systems
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const F_FLOAT rinv = 1.0/r;
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const F_FLOAT wr = 1.0 - r/cut[itype][jtype];
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const F_FLOAT wd = wr*wr;
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// conservative force = a0 * wr
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return a0[itype][jtype]*wr*rinv;
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}
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template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairDPDfdtEnergyKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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(void) i;
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(void) j;
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const F_FLOAT r = sqrt(rsq);
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if (r < EPSILON) return 0; // r can be 0.0 in DPD systems
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const F_FLOAT rinv = 1.0/r;
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const F_FLOAT wr = 1.0 - r/cut[itype][jtype];
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const F_FLOAT wd = wr*wr;
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// unshifted eng of conservative term:
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// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
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// eng shifted to 0.0 at cutoff
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return 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
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}
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/*
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r,rinv,wd,wr,factor_dpd;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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double **x = atom->x;
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double **f = atom->f;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double *special_lj = force->special_lj;
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int newton_pair = force->newton_pair;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_dpd = special_lj[sbmask(j)];
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j &= NEIGHMASK;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r = sqrt(rsq);
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if (r < EPSILON) continue; // r can be 0.0 in DPD systems
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rinv = 1.0/r;
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wr = 1.0 - r/cut[itype][jtype];
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wd = wr*wr;
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// conservative force = a0 * wr
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fpair = a0[itype][jtype]*wr;
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fpair *= factor_dpd*rinv;
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f[i][0] += delx*fpair;
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f[i][1] += dely*fpair;
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f[i][2] += delz*fpair;
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if (newton_pair || j < nlocal) {
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f[j][0] -= delx*fpair;
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f[j][1] -= dely*fpair;
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f[j][2] -= delz*fpair;
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}
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if (eflag) {
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// unshifted eng of conservative term:
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// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
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// eng shifted to 0.0 at cutoff
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evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd;
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evdwl *= factor_dpd;
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}
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if (evflag) ev_tally(i,j,nlocal,newton_pair,
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evdwl,0.0,fpair,delx,dely,delz);
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}
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}
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}
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if (vflag_fdotr) virial_fdotr_compute();
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}
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*/
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairDPDfdtEnergyKokkos<DeviceType>::allocate()
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{
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PairDPDfdtEnergy::allocate();
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int n = atom->ntypes;
|
||||
memory->destroy(cutsq);
|
||||
memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
|
||||
d_cutsq = k_cutsq.template view<DeviceType>();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void PairDPDfdtEnergyKokkos<DeviceType>::settings(int narg, char **arg)
|
||||
{
|
||||
if (narg != 2) error->all(FLERR,"Illegal pair_style command");
|
||||
|
||||
PairDPDfdtEnergy::settings(2,arg);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
void PairDPDfdtEnergyKokkos<DeviceType>::init_style()
|
||||
{
|
||||
PairDPDfdtEnergy::init_style();
|
||||
|
||||
neighflag = lmp->kokkos->neighflag;
|
||||
int irequest = neighbor->nrequest - 1;
|
||||
|
||||
neighbor->requests[irequest]->
|
||||
kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
|
||||
!Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
|
||||
neighbor->requests[irequest]->
|
||||
kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
|
||||
|
||||
if (neighflag == HALF || neighflag == HALFTHREAD) {
|
||||
neighbor->requests[irequest]->full = 0;
|
||||
neighbor->requests[irequest]->half = 1;
|
||||
neighbor->requests[irequest]->full_cluster = 0;
|
||||
} else {
|
||||
error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk");
|
||||
}
|
||||
|
||||
/*
|
||||
if (comm->ghost_velocity == 0)
|
||||
error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity");
|
||||
|
||||
// if newton off, forces between atoms ij will be double computed
|
||||
// using different random numbers
|
||||
|
||||
if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
|
||||
"Pair dpd/fdt/energy requires newton pair on");
|
||||
|
||||
int irequest = neighbor->request(this,instance_me);
|
||||
neighbor->requests[irequest]->ssa = 0;
|
||||
for (int i = 0; i < modify->nfix; i++)
|
||||
if (strcmp(modify->fix[i]->style,"shardlow") == 0)
|
||||
neighbor->requests[irequest]->ssa = 1;
|
||||
|
||||
bool eos_flag = false;
|
||||
for (int i = 0; i < modify->nfix; i++)
|
||||
if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true;
|
||||
if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified");
|
||||
*/
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
double PairDPDfdtEnergyKokkos<DeviceType>::init_one(int i, int j)
|
||||
{
|
||||
double cutone = PairDPDfdtEnergy::init_one(i,j);
|
||||
|
||||
if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
|
||||
m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
|
||||
}
|
||||
k_cutsq.h_view(i,j) = cutone*cutone;
|
||||
k_cutsq.template modify<LMPHostType>();
|
||||
|
||||
return cutone;
|
||||
}
|
||||
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
template class PairDPDfdtEnergyKokkos<LMPDeviceType>;
|
||||
#ifdef KOKKOS_HAVE_CUDA
|
||||
template class PairDPDfdtEnergyKokkos<LMPHostType>;
|
||||
#endif
|
||||
}
|
||||
|
||||
119
src/USER-DPD/pair_dpd_fdt_energy_kokkos.h
Normal file
119
src/USER-DPD/pair_dpd_fdt_energy_kokkos.h
Normal file
@ -0,0 +1,119 @@
|
||||
/* -*- 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 PAIR_CLASS
|
||||
|
||||
PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos<LMPDeviceType>)
|
||||
PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos<LMPDeviceType>)
|
||||
PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos<LMPHostType>)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H
|
||||
#define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H
|
||||
|
||||
#include "pair_kokkos.h"
|
||||
#include "pair_dpd_fdt_energy.h"
|
||||
#include "neigh_list_kokkos.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
template<class DeviceType>
|
||||
class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy {
|
||||
public:
|
||||
enum {EnabledNeighFlags=HALFTHREAD|HALF};
|
||||
enum {COUL_FLAG=0};
|
||||
typedef DeviceType device_type;
|
||||
PairDPDfdtEnergyKokkos(class LAMMPS *);
|
||||
virtual ~PairDPDfdtEnergyKokkos();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
|
||||
protected:
|
||||
void cleanup_copy();
|
||||
|
||||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
|
||||
|
||||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
|
||||
|
||||
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
|
||||
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
|
||||
typename ArrayTypes<DeviceType>::t_x_array c_x;
|
||||
typename ArrayTypes<DeviceType>::t_f_array f;
|
||||
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
|
||||
|
||||
DAT::tdual_efloat_1d k_eatom;
|
||||
DAT::tdual_virial_array k_vatom;
|
||||
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
|
||||
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
|
||||
typename ArrayTypes<DeviceType>::t_tagint_1d tag;
|
||||
|
||||
int newton_pair;
|
||||
double special_lj[4];
|
||||
|
||||
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
|
||||
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
|
||||
|
||||
|
||||
int neighflag;
|
||||
int nlocal,nall,eflag,vflag;
|
||||
|
||||
void allocate();
|
||||
|
||||
friend class PairComputeFunctor<PairDPDfdtEnergyKokkos,HALF,true>;
|
||||
friend class PairComputeFunctor<PairDPDfdtEnergyKokkos,HALFTHREAD,true>;
|
||||
friend class PairComputeFunctor<PairDPDfdtEnergyKokkos,HALF,false>;
|
||||
friend class PairComputeFunctor<PairDPDfdtEnergyKokkos,HALFTHREAD,false>;
|
||||
friend EV_FLOAT pair_compute_neighlist<PairDPDfdtEnergyKokkos,HALF,void>(PairDPDfdtEnergyKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute_neighlist<PairDPDfdtEnergyKokkos,HALFTHREAD,void>(PairDPDfdtEnergyKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend EV_FLOAT pair_compute<PairDPDfdtEnergyKokkos,void>(PairDPDfdtEnergyKokkos*,NeighListKokkos<DeviceType>*);
|
||||
friend void pair_virial_fdotr_compute<PairDPDfdtEnergyKokkos>(PairDPDfdtEnergyKokkos*);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#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: Incorrect args for pair coefficients
|
||||
|
||||
Self-explanatory. Check the input script or data file.
|
||||
|
||||
E: Pair dpd/fdt/energy requires ghost atoms store velocity
|
||||
|
||||
Use the communicate vel yes command to enable this.
|
||||
|
||||
E: Pair dpd/fdt/energy requires newton pair on
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
All pair coefficients must be set in the data file or by the
|
||||
pair_coeff command before running a simulation.
|
||||
|
||||
*/
|
||||
Reference in New Issue
Block a user