def compute(self, system: System, binning: Binning, neighbor: Neighbor, fill: bool) -> None:
self.x = system.x
self.f = system.f
self.id = system.id
self.type = system.type
self.N_local = system.N_local
self.step = self.step_i
self.bin_count = binning.bincount
self.bin_offsets = binning.binoffsets
self.permute_vector = binning.permute_vector
self.nhalo = binning.nhalo
self.nbinx = binning.nbinx
self.nbiny = binning.nbiny
self.nbinz = binning.nbinz
if fill:
self.f.fill(0)
else:
for i in range(self.f.x):
for j in range(self.f.y):
self.f[i][j] = 0.0
self.nbins: int = self.nbinx * self.nbiny * self.nbinz
self.parallel_for = True
pk.execute(self)
self.step_i += 1
self.x = t_x()
self.type = t_type()
self.f = t_f()
def compute_energy(self, system: System, binning: Binning, neighbor: Neighbor) -> float:
self.x = system.x
self.id = system.id
self.type = system.type
self.N_local = system.N_local
self.bin_count = binning.bincount
self.bin_offsets = binning.binoffsets
self.permute_vector = binning.permute_vector
self.nhalo = binning.nhalo
self.nbinx = binning.nbinx
self.nbiny = binning.nbiny
self.nbinz = binning.nbinz
self.nbins: int = self.nbinx * self.nbiny * self.nbinz
self.parallel_for = False
pk.execute(self, dependencies=[t_scalar3])
self.x = t_x()
self.type = t_type()
self.f = t_f()
return self.PE
def __init__(self, comm: Comm):
self.comm = comm
self.v: pk.View2D[pk.double] = t_v(0, 3)
self.mass: pk.View1D[pk.double] = t_mass(0)
self.type: pk.View1D[pk.int32] = t_type(0)
self.N_local: int = 0
# Reduction result
self.T: float = 0.0
def __init__(self, s: System, comm_depth: float):
super().__init__(s, comm_depth)
# copied from System
self.domain_x: float = 0.0
self.domain_y: float = 0.0
self.domain_z: float = 0.0
self.sub_domain_x: float = 0.0
self.sub_domain_y: float = 0.0
self.sub_domain_z: float = 0.0
self.sub_domain_hi_x: float = 0.0
self.sub_domain_hi_y: float = 0.0
self.sub_domain_hi_z: float = 0.0
self.sub_domain_lo_x: float = 0.0
self.sub_domain_lo_y: float = 0.0
self.sub_domain_lo_z: float = 0.0
self.x: pk.View2D[pk.double] = t_x(0, 3)
self.v: pk.View2D[pk.double] = t_v(0, 3)
self.f: pk.View2D[pk.double] = t_f(0, 3)
self.id: pk.View1D[pk.int32] = t_id(0)
self.type: pk.View1D[pk.int32] = t_type(0)
self.q: pk.View1D[pk.double] = t_q(0)
self.mass: pk.View1D[pk.double] = t_mass(0)
# copied from Comm
self.comm_depth: float = comm_depth
print("CommSerial")
self.pack_count: pk.View1D[pk.int32] = pk.View([1], pk.int32)
self.pack_indicies_all: pk.View2D[pk.int32] = pk.View(
[6, 0], pk.int32, layout=pk.Layout.LayoutRight)
self.num_ghost: List[int] = [0] * 6
self.ghost_offsets: List[int] = [0] * 6
self.phase: int = 0
# Assign
self.workunit_id: int = 0
# Needed for translation to succeed
self.N_local: int = 0
self.nparticles: int = 0
self.update_threads: int = 0
self.force_threads: int = 0
self.N_ghost: int = 0
self.pack_indicies: pk.View1D[pk.int32] = self.pack_indicies_all[0, :]
self.ghost_offsets: pk.View1D[pk.int32] = pk.View([6], pk.int32)
def compute(self, system: System) -> float:
self.v = system.v
self.mass = system.mass
self.type = system.type
self.N_local = system.N_local
pk.execute(pk.ExecutionSpace.Default, self)
self.v = t_v(0, 3)
self.mass = t_mass(0)
self.type = t_type(0)
factor: float = 0.5 * system.mvv2e
self.comm.reduce_float(self.KE, 1)
return self.KE * factor
def __init__(self):
self.N: int = 0
self.N_max: int = 0
self.N_local: int = 0
self.N_ghost: int = 0
self.ntypes: int = 1
self.x = t_x(0, 3, pk.double)
self.v = t_v(0, 3, pk.double)
self.f = t_f(0, 3, pk.double)
self.id = t_id(0, pk.int32)
self.type = t_type(0, pk.int32)
self.q = t_q(0, pk.double)
self.mass = t_mass(0, pk.double)
self.domain_x: float = 0.0
self.domain_y: float = 0.0
self.domain_z: float = 0.0
self.sub_domain_x: float = 0.0
self.sub_domain_y: float = 0.0
self.sub_domain_z: float = 0.0
self.sub_domain_hi_x: float = 0.0
self.sub_domain_hi_y: float = 0.0
self.sub_domain_hi_z: float = 0.0
self.sub_domain_lo_x: float = 0.0
self.sub_domain_lo_y: float = 0.0
self.sub_domain_lo_z: float = 0.0
self.mvv2e: float = 0.0
self.boltz: float = 0.0
self.dt: float = 0.0
self.do_print: bool = True
self.print_lammps: bool = False