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#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2019- The GROMACS Authors
# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
#
# GROMACS is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public License
# as published by the Free Software Foundation; either version 2.1
# of the License, or (at your option) any later version.
#
# GROMACS is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
# Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with GROMACS; if not, see
# https://www.gnu.org/licenses, or write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# If you want to redistribute modifications to GROMACS, please
# consider that scientific software is very special. Version
# control is crucial - bugs must be traceable. We will be happy to
# consider code for inclusion in the official distribution, but
# derived work must not be called official GROMACS. Details are found
# in the README & COPYING files - if they are missing, get the
# official version at https://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.
"""Test the utilities in the gmxapi.runtime module."""
import logging
import gmxapi.utility
from gmxapi.runtime import (
scoped_resources,
BaseContext,
ResourceRequirements,
ResourceAssignment,
)
try:
from mpi4py import MPI
rank_number = MPI.COMM_WORLD.Get_rank()
comm_size = MPI.COMM_WORLD.Get_size()
except ImportError:
rank_number = 0
comm_size = 1
rank_tag = ""
MPI = None
else:
rank_tag = "rank{}:".format(rank_number)
logger = logging.getLogger()
def test_no_requested_comm():
"""Indicate multiple subtasks, but don't request any comm resources."""
base = BaseContext.instance()
assert base.communicator().Get_rank() == rank_number
assert base.communicator().Get_size() == comm_size
assignment = None
# Indicate multiple subtasks, but don't request any comm resources.
for num_tasks in range(1, comm_size + 1):
requirements = ResourceRequirements(
communication=tuple({} for _ in range(num_tasks))
)
with scoped_resources(base, requirements=requirements) as assignment:
assert assignment._base_comm_size == base.communicator().Get_size()
assert assignment.base_rank() == base.communicator().Get_rank()
assert set(assignment._group_ids) == set(range(num_tasks))
group_id = assignment._group_ids[rank_number]
assert group_id >= 0
assert group_id < num_tasks
roots = assignment._roots
assert len(set(roots) - {None}) == num_tasks
assert set(roots) - {None} == set(range(num_tasks))
if rank_number == 0:
assert group_id == 0
if rank_number == comm_size - 1:
assert group_id == num_tasks - 1
if assignment.is_subtask_root():
_count = 1
else:
_count = 0
num_roots = base.communicator().allreduce(_count)
assert num_roots == num_tasks
assert not assignment.subtask_id()
assert not assignment.subtask_rank()
assert set(assignment._group_ids) == set(range(num_tasks))
assert isinstance(assignment, ResourceAssignment)
message = " ".join(
[
f"*{rank}*" if rank == assignment.base_rank() else f"{rank}"
for rank in range(comm_size)
]
)
logger.info(message)
def test_no_ensemble_comm():
"""Indicate multiple subtasks, but don't request an ensemble comm."""
base = BaseContext.instance()
for num_tasks in range(1, comm_size + 1):
requirements = ResourceRequirements(
communication=tuple({"subtask_comm": True} for _ in range(num_tasks))
)
with scoped_resources(base, requirements=requirements) as assignment:
if assignment.subtask_rank() == 0:
assert assignment.is_subtask_root()
subtasks = base.communicator().allgather(assignment.subtask_id())
subtasks = set(subtasks) - {None}
assert subtasks == set(range(num_tasks))
subtask_communicator = assignment.communicator()
if assignment.subtask_rank() is not None:
assert subtask_communicator.Get_rank() == assignment.subtask_rank()
_count = 1
else:
_count = 0
total = base.communicator().allreduce(_count)
if gmxapi.utility.config()["gmx_mpi_type"] == "library":
assert total == comm_size
else:
if subtask_communicator:
assert subtask_communicator.Get_size() == 1
assert total == num_tasks
if assignment.subtask_id():
total = subtask_communicator.allreduce(_count)
if gmxapi.utility.config()["gmx_mpi_type"] == "library":
assert total >= 1
assert total <= comm_size - (num_tasks - 1)
else:
assert total == 1
assert assignment.subtask_rank() == 0
def test_no_subtask_comm():
"""Indicate multiple subtasks, but don't request subtask comms."""
base = BaseContext.instance()
for num_tasks in range(1, comm_size + 1):
requirements = ResourceRequirements(
communication=tuple({"ensemble_comm": 1} for _ in range(num_tasks))
)
with scoped_resources(base, requirements=requirements) as assignment:
assert not assignment.subtask_id()
assert not assignment.subtask_rank()
assert assignment._resource_id is not None
labels = base.communicator().allgather(assignment._resource_id)
assert len(set(labels)) == 1
if assignment.is_subtask_root():
assert assignment.ensemble_communicator()
if assignment.ensemble_communicator():
assert assignment.ensemble_communicator().Get_size() == num_tasks
assert assignment.is_subtask_root()
assert (
assignment._group_ids[rank_number]
== assignment.ensemble_communicator().Get_rank()
)
_count = 1
assert assignment.ensemble_communicator().allreduce(_count) == num_tasks
else:
_count = 0
total = base.communicator().allreduce(_count)
assert total == num_tasks
def test_assign_ensemble():
"""Indicate an ensemble of subtasks with all resources."""
base = BaseContext.instance()
# for num_tasks in range(3, 4):
for num_tasks in range(1, comm_size + 1):
requirements = ResourceRequirements(
communication=tuple(
{"ensemble_comm": 2, "subtask_comm": True} for _ in range(num_tasks)
)
)
with scoped_resources(base, requirements=requirements) as assignment:
subtask_rank = assignment.subtask_rank()
if subtask_rank is not None:
subtask_comm = assignment.communicator()
assert subtask_comm.Get_rank() == subtask_rank
assert subtask_comm.Get_size() > subtask_rank
if subtask_rank == 0:
assert bool(assignment.ensemble_communicator())
if assignment.ensemble_communicator():
assert subtask_rank == 0
assert (
assignment.subtask_id()
== assignment.ensemble_communicator().Get_rank()
)
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