diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index ea7cc21fff..98bbb02714 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -265,7 +265,8 @@ void FixShardlowKokkos::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 diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 1ff94d5eec..70dccf2e2d 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -26,6 +26,9 @@ FixStyle(shardlow/kk/host,FixShardlowKokkos) #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 *k_pairDPDE; int maxRNG; @@ -138,8 +143,11 @@ class FixShardlowKokkos : public FixShardlow { typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen; -// template -// void ssa_update_dpd(int, int); // Constant Temperature +#ifdef ENABLE_KOKKOS_DPD_CONSTANT_TEMPERATURE + template + KOKKOS_INLINE_FUNCTION + void ssa_update_dpd(int, int, int) const; // Constant Temperature +#endif template KOKKOS_INLINE_FUNCTION void ssa_update_dpde(int, int, int) const; // Constant Energy