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Merged
merged 1 commit into from
Mar 2, 2023
Merged

close connection #98

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3 changes: 3 additions & 0 deletions pylammpsmpi/mpi/lmpmpi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -499,6 +499,9 @@ def _gather_data_from_all_processors(data):
input_dict = None
input_dict = MPI.COMM_WORLD.bcast(input_dict, root=0)
if input_dict["c"] == "close":
if MPI.COMM_WORLD.rank == 0:
socket.close()
context.term()
job.close()
break
output = select_cmd(input_dict["c"])(input_dict["d"])
Expand Down
11 changes: 9 additions & 2 deletions pylammpsmpi/utils/lammps.py
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Original file line number Diff line number Diff line change
Expand Up @@ -30,13 +30,14 @@ def __init__(
self._oversubscribe = oversubscribe
self._cmdargs = cmdargs
self._socket = None
self._context = None

def start_process(self):
executable = os.path.join(
os.path.dirname(os.path.abspath(__file__)), "../mpi", "lmpmpi.py"
)
context = zmq.Context()
self._socket = context.socket(zmq.PAIR)
self._context = zmq.Context()
self._socket = self._context.socket(zmq.PAIR)
port_selected = self._socket.bind_to_random_port("tcp://*")
cmds = ["mpiexec"]
if self._oversubscribe:
Expand Down Expand Up @@ -677,10 +678,16 @@ def close(self):
self._send(command="close")
try:
self._process.kill()
self._process.stdout.close()
self._process.stdin.close()
self._process.wait()
self._socket.close()
self._context.term()
except AttributeError:
pass
self._process = None
self._socket = None
self._context = None

# TODO
def __del__(self):
Expand Down