def test_nodes():
port_num = 9001
mdi_driver_options = "-role DRIVER -name driver -method TCP -port " + str(
port_num)
# Get the number of nodes
#driver_proc = subprocess.Popen([sys.executable, "min_driver.py", "-command", "<NNODES",
# "-nreceive", "1", "-rtype", "MDI_INT",
# "-mdi", mdi_driver_options],
# stdout=subprocess.PIPE, stderr=subprocess.PIPE, cwd="./drivers")
# Run LAMMPS as an engine
mdi_engine_options = "-role ENGINE -name TESTCODE -method TCP -hostname localhost -port " + str(
port_num)
working_dir = "../../user/mdi_tests/test1"
user_path = os.environ['USER_PATH']
os.system("rm -rf ./_work")
os.system("cp -r " + str(working_dir) + " _work")
engine_path = str(user_path) + "/lammps/src/lmp_mdi"
engine_proc = subprocess.Popen(
[engine_path, "-mdi", mdi_engine_options, "-in", "lammps.in"],
stdout=subprocess.PIPE,
stderr=subprocess.PIPE,
cwd="./_work")
# Convert the driver's output into a string
#driver_tup = driver_proc.communicate()
#driver_out = format_return(driver_tup[0])
#driver_err = format_return(driver_tup[1])
#print("CHECK_MDI_NODES.PY")
#print(" Driver out: " + str(driver_out))
#print(" Driver err: " + str(driver_err))
mdi.MDI_Init(mdi_driver_options, None)
comm = mdi.MDI_Accept_Communicator()
nnodes = mdi.MDI_Get_NNodes(comm)
print("NNodes: " + str(nnodes))
nodes = [mdi.MDI_Get_Node(inode, comm) for inode in range(nnodes)]
print("Nodes: " + str(nodes))
for node in nodes:
ncommands = mdi.MDI_Get_NCommands(node, comm)
commands = [
mdi.MDI_Get_Command(node, icommand, comm)
for icommand in range(ncommands)
]
print("Commands: " + str(commands))
mdi.MDI_Send_Command("EXIT", comm)
engine_tup = engine_proc.communicate()
engine_out = format_return(engine_tup[0])
engine_err = format_return(engine_tup[1])
iarg += 2
elif args[iarg] == "-seed":
if iarg + 2 > narg: error()
seed = int(args[iarg + 1])
if seed <= 0: error()
iarg += 2
else:
error()
if not mdiarg: error()
mdi.MDI_Init(mdiarg)
# LAMMPS engine is a stand-alone code
# world = MPI communicator for just this driver
# invoke perform_tasks() directly
if not plugin:
world = mdi.MDI_MPI_get_world_comm()
mdicomm = mdi.MDI_Accept_Communicator()
perform_tasks(world, mdicomm, None)
# LAMMPS engine is a plugin library
# launch plugin
# MDI will call back to perform_tasks()
if plugin:
world = MPI.COMM_WORLD
plugin_args += " -mdi \"-role ENGINE -name LMP -method LINK\""
mdi.MDI_Launch_plugin(plugin, plugin_args, world, perform_tasks, None)
else:
error()
if not mdiarg: error()
# LAMMPS engines are stand-alone codes
# world = MPI communicator for just this driver
# invoke perform_tasks() directly
if not plugin:
mdi.MDI_Init(mdiarg)
world = mdi.MDI_MPI_get_world_comm()
# connect to 2 engines, determine which is MM vs QM
mdicomm1 = mdi.MDI_Accept_Communicator()
mdicomm2 = mdi.MDI_Accept_Communicator()
mdi.MDI_Send_command("<NAME", mdicomm1)
name1 = mdi.MDI_Recv(mdi.MDI_NAME_LENGTH, mdi.MDI_CHAR, mdicomm1)
name1 = world.bcast(name1, root=0)
mdi.MDI_Send_command("<NAME", mdicomm2)
name2 = mdi.MDI_Recv(mdi.MDI_NAME_LENGTH, mdi.MDI_CHAR, mdicomm2)
name2 = world.bcast(name2, root=0)
if name1 == "MM" and name2 == "QM":
mm_comm = mdicomm1
qm_comm = mdicomm2
elif name1 == "QM" and name2 == "MM":
mm_comm = mdicomm2
qm_comm = mdicomm1
mpi_task_comm = mpi_world.Split(color, key)
task_rank = mpi_task_comm.Get_rank()
else:
mpi_task_comm = None
task_rank = 0
# Check if this connection uses the LIBRARY method
method = mdi.MDI_LIB
niterations = 10
for iiteration in range(niterations):
# Create and connect to a library instance that spans the MPI task communicator
MDIEngine("-role ENGINE -name MM -method LIBRARY -driver_name driver",
mpi_task_comm)
comm = mdi.MDI_Accept_Communicator()
# Create and connect to a library instance that spans MPI_COMM_WORLD
MDIEngine("-role ENGINE -name unsplit -method LIBRARY -driver_name driver",
mpi_world)
comm_unsplit = mdi.MDI_Accept_Communicator()
# Communicate with the library instance that spans the MPI task communicator
mdi.MDI_Send_Command("<NATOMS", comm)
natoms = mdi.MDI_Recv(1, mdi.MDI_INT, comm)
if world_rank == 0:
print("NATOMS: " + str(natoms))
mdi.MDI_Send_Command("EXIT", comm)
# Communicate with the library instance that spans MPI_COMM_WORLD
mdi.MDI_Send_Command("<NATOMS", comm_unsplit)