diff --git a/src/angle.cpp b/src/angle.cpp index b668171d75..99fd5c21a9 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -42,6 +42,10 @@ Angle::Angle(LAMMPS *lmp) : Pointers(lmp) datamask = ALL_MASK; datamask_ext = ALL_MASK; + + execution_space = Host; + datamask_read = ALL_MASK; + datamask_modify = ALL_MASK; } /* ---------------------------------------------------------------------- */ diff --git a/src/angle.h b/src/angle.h index e29cfb8802..3f05739c8f 100644 --- a/src/angle.h +++ b/src/angle.h @@ -32,6 +32,10 @@ class Angle : protected Pointers { unsigned int datamask; unsigned int datamask_ext; + // KOKKOS host/device flag and data masks + ExecutionSpace execution_space; + unsigned int datamask_read,datamask_modify; + Angle(class LAMMPS *); virtual ~Angle(); virtual void init(); diff --git a/src/bond.cpp b/src/bond.cpp index ec560b7199..f4104a7b65 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -43,6 +43,10 @@ Bond::Bond(LAMMPS *lmp) : Pointers(lmp) datamask = ALL_MASK; datamask_ext = ALL_MASK; + + execution_space = Host; + datamask_read = ALL_MASK; + datamask_modify = ALL_MASK; } /* ---------------------------------------------------------------------- */ diff --git a/src/bond.h b/src/bond.h index 988a505d85..a802142f4b 100644 --- a/src/bond.h +++ b/src/bond.h @@ -32,6 +32,10 @@ class Bond : protected Pointers { unsigned int datamask; unsigned int datamask_ext; + // KOKKOS host/device flag and data masks + ExecutionSpace execution_space; + unsigned int datamask_read,datamask_modify; + Bond(class LAMMPS *); virtual ~Bond(); virtual void init(); diff --git a/src/dihedral.cpp b/src/dihedral.cpp index 26976d5801..d6e24c6ef3 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -43,6 +43,10 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp) datamask = ALL_MASK; datamask_ext = ALL_MASK; + + execution_space = Host; + datamask_read = ALL_MASK; + datamask_modify = ALL_MASK; } /* ---------------------------------------------------------------------- */ diff --git a/src/dihedral.h b/src/dihedral.h index 07c2b3b55d..5d8c250605 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -32,6 +32,10 @@ class Dihedral : protected Pointers { unsigned int datamask; unsigned int datamask_ext; + // KOKKOS host/device flag and data masks + ExecutionSpace execution_space; + unsigned int datamask_read,datamask_modify; + Dihedral(class LAMMPS *); virtual ~Dihedral(); virtual void init(); diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index bf14e5a54a..0bc920666f 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -73,7 +73,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : t_stop = force->numeric(FLERR,arg[4]); t_period = force->numeric(FLERR,arg[5]); - int seed = force->inumeric(FLERR,arg[6]); + seed = force->inumeric(FLERR,arg[6]); if (t_period <= 0.0) error->all(FLERR,"Fix langevin period must be > 0.0"); if (seed <= 0) error->all(FLERR,"Illegal fix langevin command"); diff --git a/src/fix_langevin.h b/src/fix_langevin.h index bba5516633..ecfca919a5 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -69,6 +69,7 @@ class FixLangevin : public Fix { int nlevels_respa; class RanMars *random; + int seed; // comment next line to turn off templating #define TEMPLATED_FIX_LANGEVIN diff --git a/src/improper.cpp b/src/improper.cpp index 91753cb9f4..90460d76ce 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -40,6 +40,10 @@ Improper::Improper(LAMMPS *lmp) : Pointers(lmp) datamask = ALL_MASK; datamask_ext = ALL_MASK; + + execution_space = Host; + datamask_read = ALL_MASK; + datamask_modify = ALL_MASK; } /* ---------------------------------------------------------------------- */ diff --git a/src/improper.h b/src/improper.h index ac61dabba1..77c38af766 100644 --- a/src/improper.h +++ b/src/improper.h @@ -32,6 +32,10 @@ class Improper : protected Pointers { unsigned int datamask; unsigned int datamask_ext; + // KOKKOS host/device flag and data masks + ExecutionSpace execution_space; + unsigned int datamask_read,datamask_modify; + Improper(class LAMMPS *); virtual ~Improper(); virtual void init(); diff --git a/src/kspace.cpp b/src/kspace.cpp index c12af7c84c..ce01081cbf 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -88,6 +88,10 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) datamask = ALL_MASK; datamask_ext = ALL_MASK; + execution_space = Host; + datamask_read = ALL_MASK; + datamask_modify = ALL_MASK; + memory->create(gcons,7,7,"kspace:gcons"); gcons[2][0] = 15.0 / 8.0; gcons[2][1] = -5.0 / 4.0; diff --git a/src/kspace.h b/src/kspace.h index 967ae46b38..6d8ae294f5 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -76,6 +76,10 @@ class KSpace : protected Pointers { unsigned int datamask; unsigned int datamask_ext; + // KOKKOS host/device flag and data masks + ExecutionSpace execution_space; + unsigned int datamask_read,datamask_modify; + int compute_flag; // 0 if skip compute() int fftbench; // 0 if skip FFT timing int collective_flag; // 1 if use MPI collectives for FFT/remap diff --git a/src/memory.h b/src/memory.h index b14d0590c2..1cc3b9ccb6 100644 --- a/src/memory.h +++ b/src/memory.h @@ -568,6 +568,7 @@ class Memory : protected Pointers { template bigint usage(TYPE *array, int n) { + (void) array; bigint bytes = ((bigint) sizeof(TYPE)) * n; return bytes; } @@ -575,6 +576,7 @@ class Memory : protected Pointers { template bigint usage(TYPE **array, int n1, int n2) { + (void) array; bigint bytes = ((bigint) sizeof(TYPE)) * n1*n2; bytes += ((bigint) sizeof(TYPE *)) * n1; return bytes; @@ -583,6 +585,7 @@ class Memory : protected Pointers { template bigint usage(TYPE ***array, int n1, int n2, int n3) { + (void) array; bigint bytes = ((bigint) sizeof(TYPE)) * n1*n2*n3; bytes += ((bigint) sizeof(TYPE *)) * n1*n2; bytes += ((bigint) sizeof(TYPE **)) * n1; @@ -592,6 +595,7 @@ class Memory : protected Pointers { template bigint usage(TYPE ****array, int n1, int n2, int n3, int n4) { + (void) array; bigint bytes = ((bigint) sizeof(TYPE)) * n1*n2*n3*n4; bytes += ((bigint) sizeof(TYPE *)) * n1*n2*n3; bytes += ((bigint) sizeof(TYPE **)) * n1*n2;