def initialize(args=None):
R""" Initialize the execution context
Args:
args (str): Arguments to parse. When *None*, parse the arguments passed on the command line.
:py:func:`hoomd.context.initialize()` parses the command line arguments given, sets the options and initializes MPI and GPU execution
(if any). By default, :py:func:`hoomd.context.initialize()` reads arguments given on the command line. Provide a string to :py:func:`hoomd.context.initialize()`
to set the launch configuration within the job script.
:py:func:`hoomd.context.initialize()` can be called more than once in a script. However, the execution parameters are fixed on the first call
and *args* is ignored. Subsequent calls to :py:func:`hoomd.context.initialize()` create a new :py:class:`SimulationContext` and set it current. This
behavior is primarily to support use of hoomd in jupyter notebooks, so that a new clean simulation context is
set when rerunning the notebook within an existing kernel.
Example::
from hoomd import *
context.initialize();
context.initialize("--mode=gpu --nrank=64");
context.initialize("--mode=cpu --nthreads=64");
"""
global exec_conf, msg, options, current, _prev_args
if exec_conf is not None:
if args != _prev_args:
msg.warning(
"Ignoring new options, cannot change execution mode after initialization.\n"
)
current = SimulationContext()
return current
_prev_args = args
options = hoomd.option.options()
hoomd.option._parse_command_line(args)
# output the version info on initialization
msg.notice(1, _hoomd.output_version_info())
# ensure creation of global bibliography to print HOOMD base citations
cite._ensure_global_bib()
_create_exec_conf()
current = SimulationContext()
return current
def initialize(args=None):
R""" Initialize the execution context
Args:
args (str): Arguments to parse. When *None*, parse the arguments passed on the command line.
:py:func:`hoomd.context.initialize()` parses the command line arguments given, sets the options and initializes MPI and GPU execution
(if any). By default, :py:func:`hoomd.context.initialize()` reads arguments given on the command line. Provide a string to :py:func:`hoomd.context.initialize()`
to set the launch configuration within the job script.
:py:func:`hoomd.context.initialize()` can be called more than once in a script. However, the execution parameters are fixed on the first call
and *args* is ignored. Subsequent calls to :py:func:`hoomd.context.initialize()` create a new :py:class:`SimulationContext` and set it current. This
behavior is primarily to support use of hoomd in jupyter notebooks, so that a new clean simulation context is
set when rerunning the notebook within an existing kernel.
Example::
from hoomd import *
context.initialize();
context.initialize("--mode=gpu --nrank=64");
"""
global exec_conf, msg, options, current, _prev_args
if exec_conf is not None:
if args != _prev_args:
msg.warning("Ignoring new options, cannot change execution mode after initialization.\n");
current = SimulationContext();
return current
_prev_args = args;
options = hoomd.option.options();
hoomd.option._parse_command_line(args);
# output the version info on initialization
msg.notice(1, _hoomd.output_version_info())
# ensure creation of global bibliography to print HOOMD base citations
cite._ensure_global_bib()
_create_exec_conf();
current = SimulationContext();
return current
def initialize(args=None, device=None):
R""" Initialize the execution context
Args:
args (str): Arguments to parse. When *None*, parse the arguments passed on the command line.
device (:py:mod:`hoomd.device`): device to use for running the simulations
:py:func:`hoomd.context.initialize()` parses the command line arguments given, sets the options and initializes MPI and GPU execution
(if any). By default, :py:func:`hoomd.context.initialize()` reads arguments given on the command line. Provide a string to :py:func:`hoomd.context.initialize()`
to set the launch configuration within the job script.
:py:func:`hoomd.context.initialize()` can be called more than once in a script. However, the execution parameters are fixed on the first call
and *args* is ignored. Subsequent calls to :py:func:`hoomd.context.initialize()` create a new :py:class:`SimulationContext` and set it current. This
behavior is primarily to support use of hoomd in jupyter notebooks, so that a new clean simulation context is
set when rerunning the notebook within an existing kernel.
Example::
from hoomd import *
context.initialize();
context.initialize("--mode=gpu --nrank=64");
context.initialize("--mode=cpu --nthreads=64");
world = MPI.COMM_WORLD
comm = world.Split(world.Get_rank(), 0)
c = comm.Communicator(mpi_comm=comm)
hoomd.context.initialize(device=device.GPU(communicator=c))
"""
global options, current
options = hoomd.option.options()
hoomd.option._parse_command_line(args)
current = SimulationContext(device)
# ensure creation of global bibliography to print HOOMD base citations
cite._ensure_global_bib()
return current
def initialize(args=None, memory_traceback=False, mpi_comm=None):
R""" Initialize the execution context
Args:
args (str): Arguments to parse. When *None*, parse the arguments passed on the command line.
memory_traceback (bool): If true, enable memory allocation tracking (*only for debugging/profiling purposes*)
mpi_comm: Accepts an mpi4py communicator. Use this argument to perform many independent hoomd simulations
where you communicate between those simulations using your own mpi4py code.
:py:func:`hoomd.context.initialize()` parses the command line arguments given, sets the options and initializes MPI and GPU execution
(if any). By default, :py:func:`hoomd.context.initialize()` reads arguments given on the command line. Provide a string to :py:func:`hoomd.context.initialize()`
to set the launch configuration within the job script.
:py:func:`hoomd.context.initialize()` can be called more than once in a script. However, the execution parameters are fixed on the first call
and *args* is ignored. Subsequent calls to :py:func:`hoomd.context.initialize()` create a new :py:class:`SimulationContext` and set it current. This
behavior is primarily to support use of hoomd in jupyter notebooks, so that a new clean simulation context is
set when rerunning the notebook within an existing kernel.
Example::
from hoomd import *
context.initialize();
context.initialize("--mode=gpu --nrank=64");
context.initialize("--mode=cpu --nthreads=64");
world = MPI.COMM_WORLD
comm = world.Split(world.Get_rank(), 0)
hoomd.context.initialize(mpi_comm=comm)
"""
global mpi_conf, exec_conf, msg, options, current, _prev_args
if mpi_conf is not None or exec_conf is not None:
if args != _prev_args:
msg.warning("Ignoring new options, cannot change execution mode after initialization.\n");
current = SimulationContext();
return current
_prev_args = args;
options = hoomd.option.options();
hoomd.option._parse_command_line(args);
# Check to see if we are built without MPI support and the user used mpirun
if (not _hoomd.is_MPI_available() and not options.single_mpi
and ( 'OMPI_COMM_WORLD_RANK' in os.environ
or 'MV2_COMM_WORLD_LOCAL_RANK' in os.environ
or 'PMI_RANK' in os.environ
or 'ALPS_APP_PE' in os.environ)
):
print('HOOMD-blue is built without MPI support, but seems to have been launched with mpirun');
print('exiting now to prevent many sequential jobs from starting');
raise RuntimeError('Error launching hoomd')
# create the MPI configuration
mpi_conf = _create_mpi_conf(mpi_comm, options)
# set options on messenger object
msg = _create_messenger(mpi_conf, options)
# output the version info on initialization
msg.notice(1, _hoomd.output_version_info())
# ensure creation of global bibliography to print HOOMD base citations
cite._ensure_global_bib()
# create the parallel execution configuration
exec_conf = _create_exec_conf(mpi_conf, msg, options);
# set memory tracing option
exec_conf.setMemoryTracing(memory_traceback)
current = SimulationContext();
return current
def initialize(args=None, memory_traceback=False, mpi_comm=None):
R""" Initialize the execution context
Args:
args (str): Arguments to parse. When *None*, parse the arguments passed on the command line.
memory_traceback (bool): If true, enable memory allocation tracking (*only for debugging/profiling purposes*)
mpi_comm: Accepts an mpi4py communicator. Use this argument to perform many independent hoomd simulations
where you communicate between those simulations using your own mpi4py code.
:py:func:`hoomd.context.initialize()` parses the command line arguments given, sets the options and initializes MPI and GPU execution
(if any). By default, :py:func:`hoomd.context.initialize()` reads arguments given on the command line. Provide a string to :py:func:`hoomd.context.initialize()`
to set the launch configuration within the job script.
:py:func:`hoomd.context.initialize()` can be called more than once in a script. However, the execution parameters are fixed on the first call
and *args* is ignored. Subsequent calls to :py:func:`hoomd.context.initialize()` create a new :py:class:`SimulationContext` and set it current. This
behavior is primarily to support use of hoomd in jupyter notebooks, so that a new clean simulation context is
set when rerunning the notebook within an existing kernel.
Example::
from hoomd import *
context.initialize();
context.initialize("--mode=gpu --nrank=64");
context.initialize("--mode=cpu --nthreads=64");
world = MPI.COMM_WORLD
comm = world.Split(world.Get_rank(), 0)
hoomd.context.initialize(mpi_comm=comm)
"""
global exec_conf, msg, options, current, _prev_args
if exec_conf is not None:
if args != _prev_args:
msg.warning("Ignoring new options, cannot change execution mode after initialization.\n");
current = SimulationContext();
return current
_prev_args = args;
options = hoomd.option.options();
hoomd.option._parse_command_line(args);
# Check to see if we are built without MPI support and the user used mpirun
if (not _hoomd.is_MPI_available() and not options.single_mpi
and ( 'OMPI_COMM_WORLD_RANK' in os.environ
or 'MV2_COMM_WORLD_LOCAL_RANK' in os.environ
or 'PMI_RANK' in os.environ
or 'ALPS_APP_PE' in os.environ)
):
print('HOOMD-blue is built without MPI support, but seems to have been launched with mpirun');
print('exiting now to prevent many sequential jobs from starting');
raise RuntimeError('Error launching hoomd')
# output the version info on initialization
msg.notice(1, _hoomd.output_version_info())
# ensure creation of global bibliography to print HOOMD base citations
cite._ensure_global_bib()
exec_conf = _create_exec_conf(mpi_comm);
# set memory tracing option
exec_conf.setMemoryTracing(memory_traceback)
current = SimulationContext();
return current