diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 4e9dae75c3..233d86cc8a 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -124,19 +124,31 @@ KokkosLMP::~KokkosLMP() void KokkosLMP::accelerator(int narg, char **arg) { + // defaults + + neighflag = FULL; + int newtonflag = 0; + exchange_comm_classic = forward_comm_classic = 0; + exchange_comm_on_host = forward_comm_on_host = 1; + int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"neigh") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal package command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (strcmp(arg[iarg+1],"full") == 0) neighflag = FULL; else if (strcmp(arg[iarg+1],"half/thread") == 0) neighflag = HALFTHREAD; else if (strcmp(arg[iarg+1],"half") == 0) neighflag = HALF; else if (strcmp(arg[iarg+1],"n2") == 0) neighflag = N2; else if (strcmp(arg[iarg+1],"full/cluster") == 0) neighflag = FULLCLUSTER; - else error->all(FLERR,"Illegal package command"); + else error->all(FLERR,"Illegal package kokkos command"); iarg += 2; + } else if (strcmp(arg[iarg],"newton") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); + if (strcmp(arg[iarg]+1,"off") == 0) newtonflag = 0; + else if (strcmp(arg[iarg]+1,"on") == 0) newtonflag = 1; + else error->all(FLERR,"Illegal package kokkos command"); } else if (strcmp(arg[iarg],"comm") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal package command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (strcmp(arg[iarg+1],"no") == 0) { exchange_comm_classic = forward_comm_classic = 1; } else if (strcmp(arg[iarg+1],"host") == 0) { @@ -145,10 +157,10 @@ void KokkosLMP::accelerator(int narg, char **arg) } else if (strcmp(arg[iarg+1],"device") == 0) { exchange_comm_classic = forward_comm_classic = 0; exchange_comm_on_host = forward_comm_on_host = 0; - } else error->all(FLERR,"Illegal package command"); + } else error->all(FLERR,"Illegal package kokkos command"); iarg += 2; } else if (strcmp(arg[iarg],"comm/exchange") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal package command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (strcmp(arg[iarg+1],"no") == 0) exchange_comm_classic = 1; else if (strcmp(arg[iarg+1],"host") == 0) { exchange_comm_classic = 0; @@ -156,10 +168,10 @@ void KokkosLMP::accelerator(int narg, char **arg) } else if (strcmp(arg[iarg+1],"device") == 0) { exchange_comm_classic = 0; exchange_comm_on_host = 0; - } else error->all(FLERR,"Illegal package command"); + } else error->all(FLERR,"Illegal package kokkos command"); iarg += 2; } else if (strcmp(arg[iarg],"comm/forward") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal package command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (strcmp(arg[iarg+1],"no") == 0) forward_comm_classic = 1; else if (strcmp(arg[iarg+1],"host") == 0) { forward_comm_classic = 0; @@ -167,10 +179,14 @@ void KokkosLMP::accelerator(int narg, char **arg) } else if (strcmp(arg[iarg+1],"device") == 0) { forward_comm_classic = 0; forward_comm_on_host = 0; - } else error->all(FLERR,"Illegal package command"); + } else error->all(FLERR,"Illegal package kokkos command"); iarg += 2; - } else error->all(FLERR,"Illegal package command"); + } else error->all(FLERR,"Illegal package kokkos command"); } + + // set newton flags + + force->newton = force->newton_pair = force->newton_bond = newtonflag; } /* ---------------------------------------------------------------------- diff --git a/src/USER-CUDA/cuda.cpp b/src/USER-CUDA/cuda.cpp index 223d55bf53..d83c460205 100644 --- a/src/USER-CUDA/cuda.cpp +++ b/src/USER-CUDA/cuda.cpp @@ -226,10 +226,16 @@ void Cuda::accelerator(int narg, char **arg) delete [] devicelist; devicelist = NULL; + int newtonflag = 0; int iarg = 1; while (iarg < narg) { - if (strcmp(arg[iarg],"gpuID") == 0) { + if (strcmp(arg[iarg],"newton") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package cuda command"); + if (strcmp(arg[iarg]+1,"off") == 0) newtonflag = 0; + else if (strcmp(arg[iarg]+1,"on") == 0) newtonflag = 1; + else error->all(FLERR,"Illegal package cuda command"); + } else if (strcmp(arg[iarg],"gpuID") == 0) { if (iarg+pppn+1 > narg) error->all(FLERR,"Illegal package cuda command"); devicelist = new int[pppn]; for (int k = 0; k < pppn; k++) @@ -272,6 +278,10 @@ void Cuda::accelerator(int narg, char **arg) iarg += 2; } else error->all(FLERR,"Illegal package cuda command"); } + + // set newton flags + + force->newton = force->newton_pair = force->newton_bond = newtonflag; } /* ----------------------------------------------------------------------