diff --git a/src/accelerator_intel.h b/src/accelerator_intel.h index 9398a06f1522ebde2654612c7b119fb0687a1f53..fab07989ff71637ef08c735906550dc98438fa17 100644 --- a/src/accelerator_intel.h +++ b/src/accelerator_intel.h @@ -24,7 +24,6 @@ #ifdef LMP_INTEL_OFFLOAD #ifdef __INTEL_OFFLOAD template <class flt_t, class acc_t> friend class IntelBuffers; - inline int * special_flag_alloc() { return special_flag; } #endif #endif @@ -32,7 +31,7 @@ void *fix_intel; template <class flt_t, class acc_t> - void bin_atoms(void *, int *); + void bin_atoms(void *, int *, int *); template <class flt_t, class acc_t, int, int> void hbni(const int, NeighList *, void *, const int, const int, void *, diff --git a/src/input.cpp b/src/input.cpp index a3872062416d479019e12a06d3d86df1578f16ad..3ceb9069114414abab544ea8a200c5bce98d528c 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1605,13 +1605,6 @@ void Input::package() modify->add_fix(2+narg,fixarg); delete [] fixarg; - // set integrator = verlet/intel - // -sf intel does same thing in Update constructor via suffix - - char *str; - str = (char *) "verlet/intel"; - update->create_integrate(1,&str,0); - } else error->all(FLERR,"Illegal package command"); } diff --git a/src/integrate.cpp b/src/integrate.cpp index b825a197847bf52112f45076b6c5358f8265fae8..db71ef563c5b197b55aa16f72fbe62d5144158b6 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -57,9 +57,9 @@ void Integrate::init() // should add checks: // for any acceleration package that has its own integrate/minimize // in case input script has reset the run or minimize style explicitly - // e.g. invalid to have intel pair style with non-intel verlet - // but OK to have intel verlet with non intel pair style (just warn) - // ditto for USER-CUDA and KOKKOS package verlet with their pair, fix, etc + // e.g. invalid to have kokkos pair style with non-kokkos verlet + // but OK to have kokkos verlet with non kokkos pair style (just warn) + // ditto for USER-CUDA package verlet with their pair, fix, etc // making these checks would require all the pair, fix, etc styles have // cuda, kokkos, intel flags } diff --git a/src/min.cpp b/src/min.cpp index a6cdfcc5fe98c2f2eb482fbf4aad5496b578f7fa..5cdd5428de2b69dbb8320ad512977e5ec110b7eb 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -274,6 +274,7 @@ void Min::setup() else force->kspace->compute_dummy(eflag,vflag); } + modify->pre_reverse(eflag,vflag); if (force->newton) comm->reverse_comm(); // update per-atom minimization variables stored by pair styles @@ -354,6 +355,7 @@ void Min::setup_minimal(int flag) else force->kspace->compute_dummy(eflag,vflag); } + modify->pre_reverse(eflag,vflag); if (force->newton) comm->reverse_comm(); // update per-atom minimization variables stored by pair styles @@ -513,6 +515,11 @@ double Min::energy_force(int resetflag) timer->stamp(Timer::KSPACE); } + if (modify->n_pre_reverse) { + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + } + if (force->newton) { comm->reverse_comm(); timer->stamp(Timer::COMM); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index f2d355db047b6367647e3f1187729c0bd45b4173..206bd7ba9106de5ad838a69b62001e2541ece460 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1818,7 +1818,13 @@ void Neighbor::setup_bins() if (mbins > maxhead) { maxhead = mbins; memory->destroy(binhead); + + // USER-INTEL package requires one additional element + #if defined(LMP_USER_INTEL) + memory->create(binhead,maxhead + 1,"neigh:binhead"); + #else memory->create(binhead,maxhead,"neigh:binhead"); + #endif } // create stencil of bins to search over in neighbor list construction