Commit dc7f1281 authored by Tim Mattox's avatar Tim Mattox
Browse files

USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet 

The Constant Energy DPD (DPDE) was our primary usage case, so only stubs
for the Constant Temperature case were included in Kokkos code so far.
The non-Kokkos version works fine for Constant Temperature DPD.
parent 2dd202cc

src/KOKKOS/fix_shardlow_kokkos.cpp

+2 −1
Original line number Diff line number Diff line
@@ -265,7 +265,8 @@ void FixShardlowKokkos<DeviceType>::setup_pre_neighbor() 


/* ---------------------------------------------------------------------- */



#ifdef NOTNOW

#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE

#error "FixShardlowKokkos::ssa_update_dpd() is not functional yet - TIM 20170830"

/* ----------------------------------------------------------------------

   Perform the stochastic integration and Shardlow update for constant temperature

   Allow for both per-type and per-atom mass

src/KOKKOS/fix_shardlow_kokkos.h

+11 −3
Original line number Diff line number Diff line
@@ -26,6 +26,9 @@ FixStyle(shardlow/kk/host,FixShardlowKokkos<LMPHostType>) 
#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 {
@@ -85,7 +88,9 @@ class FixShardlowKokkos : public FixShardlow { 
  int workPhase;

  double theta_ij_inv,boltz_inv,ftm2v,dt;



//  class PairDPDfdt *pairDPD;

#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE

//  class PairDPDfdt *pairDPD; FIXME as per k_pairDPDE below

#endif

  PairDPDfdtEnergyKokkos<DeviceType> *k_pairDPDE;



  int maxRNG;
@@ -138,8 +143,11 @@ class FixShardlowKokkos : public FixShardlow { 
  typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen;





//  template<bool STACKPARAMS>

//  void ssa_update_dpd(int, int);  // Constant Temperature

#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

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