Implement Snapshots for MPI

Works, except for small errors in the corners of 2D models. Requires
further investigation.

gprMax/grid/fdtd_grid.py

@@ -144,6 +144,8 @@ class FDTDGrid:
         logger.info(print_pml_info(self))
         if not all(value == 0 for value in self.pmls["thickness"].values()):
             self._build_pmls()
+        for snapshot in self.snapshots:  # TODO: Remove if implement parallel build
+            snapshot.initialise_snapfields()
         if self.averagevolumeobjects:
             self._build_components()
         self._tm_grid_update()

gprMax/grid/mpi_grid.py

@@ -31,6 +31,7 @@ from gprMax.cython.pml_build import pml_sum_er_mr
 from gprMax.grid.fdtd_grid import FDTDGrid
 from gprMax.pml import MPIPML, PML
 from gprMax.receivers import Rx
+from gprMax.snapshots import MPISnapshot, Snapshot
 from gprMax.sources import Source
 
 logger = logging.getLogger(__name__)
@@ -129,10 +130,20 @@ class MPIGrid(FDTDGrid):
         grid_coord = self.get_grid_coord_from_coordinate(coord)
         return self.comm.Get_cart_rank(grid_coord.tolist())
 
-    def global_to_local_coordinate(self, global_coord: npt.NDArray) -> npt.NDArray:
+    def get_ranks_between_coordinates(
+        self, start_coord: npt.NDArray, stop_coord: npt.NDArray
+    ) -> List[int]:
+        start = self.get_grid_coord_from_coordinate(start_coord)
+        stop = self.get_grid_coord_from_coordinate(stop_coord) + 1
+        coord_to_rank = lambda c: self.comm.Get_cart_rank((start + c).tolist())
+        return [coord_to_rank(coord) for coord in np.ndindex(*(stop - start))]
+
+    def global_to_local_coordinate(
+        self, global_coord: npt.NDArray[np.intc]
+    ) -> npt.NDArray[np.intc]:
         return global_coord - self.lower_extent
 
-    def local_to_global_coordinate(self, local_coord: npt.NDArray) -> npt.NDArray:
+    def local_to_global_coordinate(self, local_coord: npt.NDArray[np.intc]) -> npt.NDArray[np.intc]:
         return local_coord + self.lower_extent
 
     def scatter_coord_objects(self, objects: List[CoordType]) -> List[CoordType]:
@@ -162,6 +173,48 @@ class MPIGrid(FDTDGrid):
         else:
             return objects
 
+    def scatter_snapshots(self):
+        if self.is_coordinator():
+            snapshots_by_rank: List[List[Optional[Snapshot]]] = [[] for _ in range(self.comm.size)]
+            for s in self.snapshots:
+                ranks = self.get_ranks_between_coordinates(s.start, s.stop)
+                for rank in range(self.comm.size):
+                    if rank in ranks:
+                        snapshots_by_rank[rank].append(s)
+                    else:
+                        snapshots_by_rank[rank].append(None)
+        else:
+            snapshots_by_rank = None
+
+        snapshots: List[Optional[MPISnapshot]] = self.comm.scatter(
+            snapshots_by_rank, root=self.COORDINATOR_RANK
+        )
+
+        for s in snapshots:
+            if s is None:
+                self.comm.Split(MPI.UNDEFINED)
+            else:
+                comm = self.comm.Split()
+                assert isinstance(comm, MPI.Intracomm)
+                start = self.get_grid_coord_from_coordinate(s.start)
+                stop = self.get_grid_coord_from_coordinate(s.stop) + 1
+                s.comm = comm.Create_cart((stop - start).tolist())
+
+                s.start = self.global_to_local_coordinate(s.start)
+                # Calculate number of steps needed to bring the start
+                # into the local grid (and not in the negative halo)
+                s.offset = np.where(
+                    s.start < self.negative_halo_offset,
+                    np.abs((s.start - self.negative_halo_offset) // s.step),
+                    s.offset,
+                )
+                s.start += s.step * s.offset
+
+                s.stop = self.global_to_local_coordinate(s.stop)
+                s.stop = np.where(s.stop > self.size, self.size, s.stop)
+
+        self.snapshots = [s for s in snapshots if s is not None]
+
     def scatter_3d_array(self, array: npt.NDArray) -> npt.NDArray:
         self.comm.Bcast(array, root=self.COORDINATOR_RANK)
 
@@ -199,6 +252,8 @@ class MPIGrid(FDTDGrid):
         self.hertziandipoles = self.scatter_coord_objects(self.hertziandipoles)
         self.transmissionlines = self.scatter_coord_objects(self.transmissionlines)
 
+        self.scatter_snapshots()
+
         self.pmls = self.comm.bcast(self.pmls, root=self.COORDINATOR_RANK)
         if self.coords[Dim.X] != 0:
             self.pmls["thickness"]["x0"] = 0

gprMax/model.py

@@ -285,7 +285,7 @@ class Model:
         # Write any snapshots to file for each grid
         for grid in [self.G] + self.subgrids:
             if grid.snapshots:
-                save_snapshots(grid)
+                save_snapshots(grid.snapshots)
 
     def solve(self, solver):
         """Solve using FDTD method.

gprMax/mpi_model.py

@@ -1,12 +1,13 @@
 import logging
 from typing import Optional
 
-import numpy as np
 from mpi4py import MPI
 
 from gprMax import config
+from gprMax.fields_outputs import write_hdf5_outputfile
 from gprMax.grid.mpi_grid import MPIGrid
 from gprMax.model import Model
+from gprMax.snapshots import save_snapshots
 
 logger = logging.getLogger(__name__)
 
@@ -74,10 +75,19 @@ class MPIModel(Model):
         model_config.ompthreads = self.comm.bcast(model_config.ompthreads)
 
     def write_output_data(self):
+        """Writes output data, i.e. field data for receivers and snapshots to
+        file(s).
+        """
+        # Write any snapshots to file for each grid
+        if self.G.snapshots:
+            save_snapshots(self.G.snapshots)
+
         self.G.gather_grid_objects()
-        if self.is_coordinator():
+
+        # Write output data to file if they are any receivers in any grids
+        if self.is_coordinator() and (self.G.rxs or self.G.transmissionlines):
             self.G.size = self.G.global_size
-            super().write_output_data()
+            write_hdf5_outputfile(config.get_model_config().output_file_path_ext, self.title, self)
 
     def _output_geometry(self):
         logger.warn("Geometry views and geometry objects are not currently supported with MPI\n")

gprMax/snapshots.py

@@ -18,24 +18,27 @@
 
 import logging
 import sys
+from enum import IntEnum, unique
 from pathlib import Path
-from typing import Dict
+from typing import Dict, List
 
 import h5py
 import numpy as np
+import numpy.typing as npt
 from evtk.hl import imageToVTK
+from mpi4py import MPI
 from tqdm import tqdm
 
 import gprMax.config as config
 
 from ._version import __version__
 from .cython.snapshots import calculate_snapshot_fields
-from .utilities.utilities import get_terminal_width, round_value
+from .utilities.utilities import get_terminal_width
 
 logger = logging.getLogger(__name__)
 
 
-def save_snapshots(grid):
+def save_snapshots(snapshots: List["Snapshot"]):
     """Saves snapshots to file(s).
 
     Args:
@@ -48,7 +51,7 @@ def save_snapshots(grid):
     logger.info("")
     logger.info(f"Snapshot directory: {snapshotdir.resolve()}")
 
-    for i, snap in enumerate(grid.snapshots):
+    for i, snap in enumerate(snapshots):
         fn = snapshotdir / Path(snap.filename)
         snap.filename = fn.with_suffix(snap.fileext)
         pbar = tqdm(
@@ -56,14 +59,12 @@ def save_snapshots(grid):
             leave=True,
             unit="byte",
             unit_scale=True,
-            desc=f"Writing snapshot file {i + 1} "
-            f"of {len(grid.snapshots)}, "
-            f"{snap.filename.name}",
+            desc=f"Writing snapshot file {i + 1} of {len(snapshots)}, {snap.filename.name}",
             ncols=get_terminal_width() - 1,
             file=sys.stdout,
             disable=not config.sim_config.general["progressbars"],
         )
-        snap.write_file(pbar, grid)
+        snap.write_file(pbar)
         pbar.close()
     logger.info("")
 
@@ -71,7 +72,14 @@ def save_snapshots(grid):
 class Snapshot:
     """Snapshots of the electric and magnetic field values."""
 
-    allowableoutputs = {"Ex": None, "Ey": None, "Ez": None, "Hx": None, "Hy": None, "Hz": None}
+    allowableoutputs = {
+        "Ex": None,
+        "Ey": None,
+        "Ez": None,
+        "Hx": None,
+        "Hy": None,
+        "Hz": None,
+    }
 
     # Snapshots can be output as VTK ImageData (.vti) format or
     # HDF5 format (.h5) files
@@ -102,6 +110,8 @@ class Snapshot:
         filename: str,
         fileext: str,
         outputs: Dict[str, bool],
+        grid_dl: npt.NDArray[np.single],
+        grid_dt: float,
     ):
         """
         Args:
@@ -117,29 +127,87 @@ class Snapshot:
         self.filename = filename
         self.time = time
         self.outputs = outputs
-        self.xs = xs
-        self.ys = ys
-        self.zs = zs
-        self.xf = xf
-        self.yf = yf
-        self.zf = zf
-        self.dx = dx
-        self.dy = dy
-        self.dz = dz
-        self.nx = round_value((self.xf - self.xs) / self.dx)
-        self.ny = round_value((self.yf - self.ys) / self.dy)
-        self.nz = round_value((self.zf - self.zs) / self.dz)
-        self.sx = slice(self.xs, self.xf + self.dx, self.dx)
-        self.sy = slice(self.ys, self.yf + self.dy, self.dy)
-        self.sz = slice(self.zs, self.zf + self.dz, self.dz)
+        self.grid_dl = grid_dl
+        self.grid_dt = grid_dt
+
+        self.start = np.array([xs, ys, zs], dtype=np.intc)
+        self.stop = np.array([xf, yf, zf], dtype=np.intc)
+        self.step = np.array([dx, dy, dz], dtype=np.intc)
+        self.size = np.ceil((self.stop - self.start) / self.step).astype(np.intc)
+        self.slice: list[slice] = list(map(slice, self.start, self.stop + self.step, self.step))
+
         self.nbytes = 0
 
         # Create arrays to hold the field data for snapshot
         self.snapfields = {}
+
+    # Properties for backwards compatibility
+    @property
+    def xs(self) -> int:
+        return self.start[0]
+
+    @property
+    def ys(self) -> int:
+        return self.start[1]
+
+    @property
+    def zs(self) -> int:
+        return self.start[2]
+
+    @property
+    def xf(self) -> int:
+        return self.stop[0]
+
+    @property
+    def yf(self) -> int:
+        return self.stop[1]
+
+    @property
+    def zf(self) -> int:
+        return self.stop[2]
+
+    @property
+    def dx(self) -> int:
+        return self.step[0]
+
+    @property
+    def dy(self) -> int:
+        return self.step[1]
+
+    @property
+    def dz(self) -> int:
+        return self.step[2]
+
+    @property
+    def nx(self) -> int:
+        return self.size[0]
+
+    @property
+    def ny(self) -> int:
+        return self.size[1]
+
+    @property
+    def nz(self) -> int:
+        return self.size[2]
+
+    @property
+    def sx(self) -> slice:
+        return self.slice[0]
+
+    @property
+    def sy(self) -> slice:
+        return self.slice[1]
+
+    @property
+    def sz(self) -> slice:
+        return self.slice[2]
+
+    def initialise_snapfields(self):
         for k, v in self.outputs.items():
             if v:
                 self.snapfields[k] = np.zeros(
-                    (self.nx, self.ny, self.nz), dtype=config.sim_config.dtypes["float_or_double"]
+                    (self.nx, self.ny, self.nz),
+                    dtype=config.sim_config.dtypes["float_or_double"],
                 )
                 self.nbytes += self.snapfields[k].nbytes
             else:
@@ -191,7 +259,7 @@ class Snapshot:
             self.snapfields["Hz"],
         )
 
-    def write_file(self, pbar: tqdm, G):
+    def write_file(self, pbar: tqdm):
         """Writes snapshot file either as VTK ImageData (.vti) format
             or HDF5 format (.h5) files
 
@@ -201,16 +269,15 @@ class Snapshot:
         """
 
         if self.fileext == ".vti":
-            self.write_vtk(pbar, G)
+            self.write_vtk(pbar)
         elif self.fileext == ".h5":
-            self.write_hdf5(pbar, G)
+            self.write_hdf5(pbar)
 
-    def write_vtk(self, pbar: tqdm, G):
+    def write_vtk(self, pbar: tqdm):
         """Writes snapshot file in VTK ImageData (.vti) format.
 
         Args:
             pbar: Progress bar class instance.
-            G: FDTDGrid class describing a grid in a model.
         """
 
         celldata = {
@@ -221,12 +288,8 @@ class Snapshot:
 
         imageToVTK(
             str(self.filename.with_suffix("")),
-            origin=(
-                (self.xs * self.dx * G.dx),
-                (self.ys * self.dy * G.dy),
-                (self.zs * self.dz * G.dz),
-            ),
-            spacing=((self.dx * G.dx), (self.dy * G.dy), (self.dz * G.dz)),
+            origin=tuple(self.start * self.step * self.grid_dl),
+            spacing=tuple(self.step * self.grid_dl),
             cellData=celldata,
         )
 
@@ -238,12 +301,11 @@ class Snapshot:
             * np.dtype(config.sim_config.dtypes["float_or_double"]).itemsize
         )
 
-    def write_hdf5(self, pbar: tqdm, G):
+    def write_hdf5(self, pbar: tqdm):
         """Writes snapshot file in HDF5 (.h5) format.
 
         Args:
             pbar: Progress bar class instance.
-            G: FDTDGrid class describing a grid in a model.
         """
 
         f = h5py.File(self.filename, "w")
@@ -251,8 +313,8 @@ class Snapshot:
         # TODO: Output model name (title) and grid name? in snapshot output
         # f.attrs["Title"] = G.title
         f.attrs["nx_ny_nz"] = (self.nx, self.ny, self.nz)
-        f.attrs["dx_dy_dz"] = (self.dx * G.dx, self.dy * G.dy, self.dz * G.dz)
-        f.attrs["time"] = self.time * G.dt
+        f.attrs["dx_dy_dz"] = self.step * self.grid_dl
+        f.attrs["time"] = self.time * self.grid_dt
 
         for key in ["Ex", "Ey", "Ez", "Hx", "Hy", "Hz"]:
             if self.outputs[key]:
@@ -262,7 +324,283 @@ class Snapshot:
         f.close()
 
 
-def htod_snapshot_array(G, queue=None):
+@unique
+class Dim(IntEnum):
+    X = 0
+    Y = 1
+    Z = 2
+
+
+@unique
+class Dir(IntEnum):
+    NEG = 0
+    POS = 1
+
+
+class MPISnapshot(Snapshot):
+    H_TAG = 0
+    EX_TAG = 1
+    EY_TAG = 2
+    EZ_TAG = 3
+
+    def __init__(
+        self,
+        xs: int,
+        ys: int,
+        zs: int,
+        xf: int,
+        yf: int,
+        zf: int,
+        dx: int,
+        dy: int,
+        dz: int,
+        time: int,
+        filename: str,
+        fileext: str,
+        outputs: Dict[str, bool],
+        grid_dl: npt.NDArray[np.single],
+        grid_dt: float,
+    ):
+        super().__init__(
+            xs, ys, zs, xf, yf, zf, dx, dy, dz, time, filename, fileext, outputs, grid_dl, grid_dt
+        )
+
+        self.offset = np.zeros(3, dtype=np.intc)
+        self.global_size = self.size.copy()
+
+        self.comm: MPI.Cartcomm = None  # type: ignore
+
+    def initialise_snapfields(self):
+        # Start and stop may have changed since initialisation
+        self.size = np.ceil((self.stop - self.start) / self.step).astype(np.intc)
+        return super().initialise_snapfields()
+
+    def store(self, G):
+        """Store (in memory) electric and magnetic field values for snapshot.
+
+        Args:
+            G: FDTDGrid class describing a grid in a model.
+        """
+
+        logger.debug(f"Saving snapshot for iteration: {self.time}")
+
+        # Get neighbours
+        self.neighbours = np.full((3, 2), -1, dtype=int)
+        self.neighbours[Dim.X] = self.comm.Shift(direction=Dim.X, disp=1)
+        self.neighbours[Dim.Y] = self.comm.Shift(direction=Dim.Y, disp=1)
+        self.neighbours[Dim.Z] = self.comm.Shift(direction=Dim.Z, disp=1)
+
+        # If we have a positive neighbour, an extra step may land in our
+        # local halo. The numbers here will be correct (except the top
+        # corner), but using it would require extra checks below.
+        slice_stop = np.where(
+            self.neighbours[:, Dir.POS] != -1,
+            self.stop,
+            self.stop + self.step,
+        )
+        self.slice = list(map(slice, self.start, slice_stop, self.step))
+
+        # Memory views of field arrays to dimensions required for the snapshot
+        Exslice = np.ascontiguousarray(G.Ex[self.sx, self.sy, self.sz])
+        Eyslice = np.ascontiguousarray(G.Ey[self.sx, self.sy, self.sz])
+        Ezslice = np.ascontiguousarray(G.Ez[self.sx, self.sy, self.sz])
+        Hxslice = np.ascontiguousarray(G.Hx[self.sx, self.sy, self.sz])
+        Hyslice = np.ascontiguousarray(G.Hy[self.sx, self.sy, self.sz])
+        Hzslice = np.ascontiguousarray(G.Hz[self.sx, self.sy, self.sz])
+
+        """
+        Exslice - y + z halo
+        Eyslice - x + z halo
+        Ezslice - x + y halo
+        Hxslice - x halo
+        Hyslice - y halo
+        Hzslice - z halo
+        """
+
+        # Shape and dtype should be the same for all field array slices
+        shape = Hxslice.shape
+        dtype = Hxslice.dtype
+
+        Hxhalo = np.empty((1, shape[Dim.Y], shape[Dim.Z]), dtype=dtype)
+        Hyhalo = np.empty((shape[Dim.X], 1, shape[Dim.Z]), dtype=dtype)
+        Hzhalo = np.empty((shape[Dim.X], shape[Dim.Y], 1), dtype=dtype)
+
+        Exyhalo = np.empty((shape[Dim.X], 1, shape[Dim.Z]), dtype=dtype)
+        Eyzhalo = np.empty((shape[Dim.X], shape[Dim.Y], 1), dtype=dtype)
+        Ezxhalo = np.empty((1, shape[Dim.Y], shape[Dim.Z]), dtype=dtype)
+
+        x_offset = self.neighbours[Dim.X][Dir.POS] != -1
+        y_offset = self.neighbours[Dim.Y][Dir.POS] != -1
+        z_offset = self.neighbours[Dim.Z][Dir.POS] != -1
+        Exzhalo = np.empty((shape[Dim.X], shape[Dim.Y] + y_offset, 1), dtype=dtype)
+        Eyxhalo = np.empty((1, shape[Dim.Y], shape[Dim.Z] + z_offset), dtype=dtype)
+        Ezyhalo = np.empty((shape[Dim.X] + x_offset, 1, shape[Dim.Z]), dtype=dtype)
+
+        blocking_requests: List[MPI.Request] = []
+        requests: List[MPI.Request] = []
+
+        if self.neighbours[Dim.X][Dir.NEG] != -1:
+            requests += [
+                self.comm.Isend(Hxslice[0, :, :], self.neighbours[Dim.X][Dir.NEG], self.H_TAG),
+                self.comm.Isend(Ezslice[0, :, :], self.neighbours[Dim.X][Dir.NEG], self.EZ_TAG),
+            ]
+        if self.neighbours[Dim.X][Dir.POS] != -1:
+            blocking_requests.append(
+                self.comm.Irecv(Ezxhalo, self.neighbours[Dim.X][Dir.POS], self.EZ_TAG),
+            )
+            requests += [
+                self.comm.Irecv(Hxhalo, self.neighbours[Dim.X][Dir.POS], self.H_TAG),
+                self.comm.Irecv(Eyxhalo, self.neighbours[Dim.X][Dir.POS], self.EY_TAG),
+            ]
+        if self.neighbours[Dim.Y][Dir.NEG] != -1:
+            requests += [
+                self.comm.Isend(
+                    np.ascontiguousarray(Hyslice[:, 0, :]),
+                    self.neighbours[Dim.Y][Dir.NEG],
+                    self.H_TAG,
+                ),
+                self.comm.Isend(
+                    np.ascontiguousarray(Exslice[:, 0, :]),
+                    self.neighbours[Dim.Y][Dir.NEG],
+                    self.EX_TAG,
+                ),
+            ]
+        if self.neighbours[Dim.Y][Dir.POS] != -1:
+            blocking_requests.append(
+                self.comm.Irecv(Exyhalo, self.neighbours[Dim.Y][Dir.POS], self.EX_TAG),
+            )
+            requests += [
+                self.comm.Irecv(Hyhalo, self.neighbours[Dim.Y][Dir.POS], self.H_TAG),
+                self.comm.Irecv(Ezyhalo, self.neighbours[Dim.Y][Dir.POS], self.EZ_TAG),
+            ]
+        if self.neighbours[Dim.Z][Dir.NEG] != -1:
+            requests += [
+                self.comm.Isend(
+                    np.ascontiguousarray(Hzslice[:, :, 0]),
+                    self.neighbours[Dim.Z][Dir.NEG],
+                    self.H_TAG,
+                ),
+                self.comm.Isend(
+                    np.ascontiguousarray(Eyslice[:, :, 0]),
+                    self.neighbours[Dim.Z][Dir.NEG],
+                    self.EY_TAG,
+                ),
+            ]
+        if self.neighbours[Dim.Z][Dir.POS] != -1:
+            blocking_requests.append(
+                self.comm.Irecv(Eyzhalo, self.neighbours[Dim.Z][Dir.POS], self.EY_TAG),
+            )
+            requests += [
+                self.comm.Irecv(Hzhalo, self.neighbours[Dim.Z][Dir.POS], self.H_TAG),
+                self.comm.Irecv(Exzhalo, self.neighbours[Dim.Z][Dir.POS], self.EX_TAG),
+            ]
+
+        if len(blocking_requests) > 0:
+            blocking_requests[0].Waitall(blocking_requests)
+
+        logger.debug(f"Initial halo exchanges complete")
+
+        if self.neighbours[Dim.X][Dir.POS] != -1:
+            Ezslice = np.concatenate((Ezslice, Ezxhalo), axis=Dim.X)
+        if self.neighbours[Dim.Y][Dir.POS] != -1:
+            Exslice = np.concatenate((Exslice, Exyhalo), axis=Dim.Y)
+        if self.neighbours[Dim.Z][Dir.POS] != -1:
+            Eyslice = np.concatenate((Eyslice, Eyzhalo), axis=Dim.Z)
+
+        if self.neighbours[Dim.X][Dir.NEG] != -1:
+            requests.append(
+                self.comm.Isend(Eyslice[0, :, :], self.neighbours[Dim.X][Dir.NEG], self.EY_TAG),
+            )
+        if self.neighbours[Dim.Y][Dir.NEG] != -1:
+            requests.append(
+                self.comm.Isend(
+                    np.ascontiguousarray(Ezslice[:, 0, :]),
+                    self.neighbours[Dim.Y][Dir.NEG],
+                    self.EZ_TAG,
+                ),
+            )
+        if self.neighbours[Dim.Z][Dir.NEG] != -1:
+            requests.append(
+                self.comm.Isend(
+                    np.ascontiguousarray(Exslice[:, :, 0]),
+                    self.neighbours[Dim.Z][Dir.NEG],
+                    self.EX_TAG,
+                ),
+            )
+
+        if len(requests) > 0:
+            requests[0].Waitall(requests)
+
+        logger.debug(f"All halo exchanges complete")
+
+        if self.neighbours[Dim.X][Dir.POS] != -1:
+            Eyslice = np.concatenate((Eyslice, Eyxhalo), axis=Dim.X)
+            Hxslice = np.concatenate((Hxslice, Hxhalo), axis=Dim.X)
+        if self.neighbours[Dim.Y][Dir.POS] != -1:
+            Ezslice = np.concatenate((Ezslice, Ezyhalo), axis=Dim.Y)
+            Hyslice = np.concatenate((Hyslice, Hyhalo), axis=Dim.Y)
+        if self.neighbours[Dim.Z][Dir.POS] != -1:
+            Exslice = np.concatenate((Exslice, Exzhalo), axis=Dim.Z)
+            Hzslice = np.concatenate((Hzslice, Hzhalo), axis=Dim.Z)
+
+        # Calculate field values at points (comes from averaging field
+        # components in cells)
+        calculate_snapshot_fields(
+            self.nx,
+            self.ny,
+            self.nz,
+            config.get_model_config().ompthreads,
+            self.outputs["Ex"],
+            self.outputs["Ey"],
+            self.outputs["Ez"],
+            self.outputs["Hx"],
+            self.outputs["Hy"],
+            self.outputs["Hz"],
+            Exslice,
+            Eyslice,
+            Ezslice,
+            Hxslice,
+            Hyslice,
+            Hzslice,
+            self.snapfields["Ex"],
+            self.snapfields["Ey"],
+            self.snapfields["Ez"],
+            self.snapfields["Hx"],
+            self.snapfields["Hy"],
+            self.snapfields["Hz"],
+        )
+
+    def write_hdf5(self, pbar: tqdm):
+        """Writes snapshot file in HDF5 (.h5) format.
+
+        Args:
+            pbar: Progress bar class instance.
+        """
+
+        f = h5py.File(self.filename, "w", driver="mpio", comm=self.comm)
+
+        f.attrs["gprMax"] = __version__
+        # TODO: Output model name (title) and grid name? in snapshot output
+        # f.attrs["Title"] = G.title
+        f.attrs["nx_ny_nz"] = self.global_size
+        f.attrs["dx_dy_dz"] = self.step * self.grid_dl
+        f.attrs["time"] = self.time * self.grid_dt
+
+        for key in ["Ex", "Ey", "Ez", "Hx", "Hy", "Hz"]:
+            if self.outputs[key]:
+                dset = f.create_dataset(key, self.global_size)
+                # TODO: Is there a better way to do this slice?
+                start = self.offset
+                stop = start + self.size
+                dset[start[0] : stop[0], start[1] : stop[1], start[2] : stop[2]] = self.snapfields[
+                    key
+                ]
+                pbar.update(n=self.snapfields[key].nbytes)
+
+        f.close()
+
+
+def htod_snapshot_array(snapshots: List[Snapshot], queue=None):
     """Initialises arrays on compute device to store field data for snapshots.
 
     Args:
@@ -274,7 +612,7 @@ def htod_snapshot_array(G, queue=None):
     """
 
     # Get dimensions of largest requested snapshot
-    for snap in G.snapshots:
+    for snap in snapshots:
         if snap.nx > Snapshot.nx_max:
             Snapshot.nx_max = snap.nx
         if snap.ny > Snapshot.ny_max:
@@ -304,7 +642,7 @@ def htod_snapshot_array(G, queue=None):
     # 4D arrays to store snapshots on GPU, e.g. snapEx(time, x, y, z);
     # if snapshots are not being stored on the GPU during the simulation then
     # they are copied back to the host after each iteration, hence numsnaps = 1
-    numsnaps = 1 if config.get_model_config().device["snapsgpu2cpu"] else len(G.snapshots)
+    numsnaps = 1 if config.get_model_config().device["snapsgpu2cpu"] else len(snapshots)
     snapEx = np.zeros(
         (numsnaps, Snapshot.nx_max, Snapshot.ny_max, Snapshot.nz_max),
         dtype=config.sim_config.dtypes["float_or_double"],

reframe_tests/src/snapshot_tests/whole_domain.in

@@ -0,0 +1,9 @@
+#title: Hertzian dipole in free-space
+#domain: 0.100 0.100 0.100
+#dx_dy_dz: 0.001 0.001 0.001
+#time_window: 3e-9
+
+#waveform: gaussiandot 1 1e9 myWave
+#hertzian_dipole: z 0.050 0.050 0.050 myWave
+
+#snapshot: 0 0 0 0.100 0.100 0.100 0.01 0.01 0.01 2e-9 snapshot_3.h5

reframe_tests/src/snapshot_tests/whole_domain_2d.in

@@ -0,0 +1,9 @@
+#title: Hertzian dipole in free-space
+#domain: 0.100 0.100 0.001
+#dx_dy_dz: 0.001 0.001 0.001
+#time_window: 3e-9
+
+#waveform: gaussiandot 1 1e9 myWave
+#hertzian_dipole: z 0.050 0.050 0 myWave
+
+#snapshot: 0 0 0 0.100 0.100 0.001 0.01 0.01 0.01 2e-9 snapshot_3.h5