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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.
This commit is contained in:
Tim Mattox 2017-08-30 11:01:17 -05:00
parent 2dd202cc76
commit dc7f1281b8
2 changed files with 13 additions and 4 deletions
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3
src/KOKKOS/fix_shardlow_kokkos.cpp
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@ -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

14
src/KOKKOS/fix_shardlow_kokkos.h
View File

@ -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