debugging plugin mode
This commit is contained in:
Steve Plimpton
@ -99,7 +99,7 @@ the info is copied here:
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Run with TCP: 1 proc each
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% python3 series_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021"
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% python3 series_driver.py -mdi "-role DRIVER -name series -method TCP -port 8021"
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% lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.series -in in.series
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@ -107,7 +107,7 @@ Run with TCP: 1 proc each
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Run with TCP: 2 proc + 4 procs
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% mpirun -np 2 python3 series_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021"
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% mpirun -np 2 python3 series_driver.py -mdi "-role DRIVER -name series -method TCP -port 8021"
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% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.series -in in.series
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@ -115,12 +115,19 @@ Run with TCP: 2 proc + 4 procs
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Run with MPI: 1 proc each
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% mpirun -np 1 python3 series_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.series -in in.series
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% mpirun -np 1 python3 series_driver.py -mdi "-role DRIVER -name series -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.series -in in.series
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---
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Run with MPI: 2 procs + 3 procs
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% mpirun -np 2 python3 series_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 3 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.series -in in.series
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% mpirun -np 2 python3 series_driver.py -mdi "-role DRIVER -name series -method MPI" : -np 3 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.series -in in.series
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---
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Run in plugin mode: 1 proc
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% python3 series_driver.py -plugin lammps -mdi "-role DRIVER -name series -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.series -in in.series"
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mpiexec -n 1 python3 plugin_driver.py --plugin_name "lammps" --mdi "-role DRIVER -name driver -method LINK -plugin_path /home/sjplimp/lammps/git/src" --plugin_command_line "foo -in in.series"
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@ -1,10 +1,20 @@
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# MDI driver to perform a series of independent calculations
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# using LAMMPS as an engine
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# using LAMMPS as a standalone engine
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# Syntax: python3 series_driver.py switch arg switch arg ...
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# possible switches:
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# -mdi "-role DRIVER ..."
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# required switch
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# example for stand-alone mode:
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# -mdi "-role DRIVER -name sequence -method TCP -port 8021"
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# example for plugin mode:
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# -mdi "-role DRIVER -name sequemce -method LINK
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# -plugin_path /home/sjplimp/lammps/src/"
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# -plugin name
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# name of plugin library, only when using plugin mode
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# -plugin_args arglist
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# args to add when launching plugin library, only when using plugin mode
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# enclose arglist in quotes if multiple words
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# -n 10
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# number of calculations to perform, default = 1
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# -mode eval/run/min
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@ -15,7 +25,7 @@
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# -rho 0.75 0.1
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# reduced density and random variation thereof, default = 0.75 0.1
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# -delta 0.1
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# randomly perturb atoms initially by this distance, default 0.0
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# randomly perturb atoms initially by this distance, default 0.1
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# -nsteps 100
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# number of timesteps in dynamics runs, default = 100
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# -temp 1.0
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@ -36,102 +46,17 @@ def error(txt=None):
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if txt: raise Exception(txt)
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raise Exception("Syntax: python3 series_driver.py switch arg switch arg ...")
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# send a LAMMPS input script command to MDI engine
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# loop over all the tasks to exchange MDI Sends/Receives with the engine
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# for standalone mode, this is called by main program below
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# for plugin mode, this is a callback function invoked by MDI
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def send_command(cmd):
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mdi.MDI_Send_Command("NBYTES",mdicomm)
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mdi.MDI_Send(len(cmd),1,mdi.MDI_INT,mdicomm)
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mdi.MDI_Send_Command("COMMAND",mdicomm)
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mdi.MDI_Send(cmd,len(cmd)+1,mdi.MDI_CHAR,mdicomm)
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def perform_tasks(world,mdicomm,dummy):
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# parse command-line args
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print("PT start",world,mdicomm,dummy)
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args = sys.argv[1:]
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narg = len(args)
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mdiarg = 0
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ncalc = 1
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mode = "eval"
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nx = ny = nz = 2
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rho = 0.75
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rhodelta = 0.1
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delta = 0.1
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nsteps = 100
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tinitial = 1.0
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tol = 0.001
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seed = 12345
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iarg = 0
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while iarg < narg:
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if args[iarg] == "-mdi":
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if iarg+2 > narg: error()
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mdiarg = iarg + 1
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iarg += 2
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elif args[iarg] == "-n":
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if iarg+2 > narg: error()
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ncalc = int(args[iarg+1])
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iarg += 2
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elif args[iarg] == "-mode":
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if iarg+2 > narg: error()
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mode = args[iarg+1]
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if mode != "eval" and mode != "run" and mode != "min": error()
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iarg += 2
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elif args[iarg] == "-size":
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if iarg+4 > narg: error()
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nx = int(args[iarg+1])
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ny = int(args[iarg+2])
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nz = int(args[iarg+3])
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if nx <= 0 or ny <= 0 or nz <= 0: error()
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iarg += 4
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elif args[iarg] == "-rho":
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if iarg+3 > narg: error()
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rho = float(args[iarg+1])
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rhodelta = float(args[iarg+2])
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if rho-rhodelta <= 0.0: error()
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iarg += 3
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elif args[iarg] == "-delta":
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if iarg+2 > narg: error()
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delta = float(args[iarg+1])
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if delta < 0.0: error()
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iarg += 2
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elif args[iarg] == "-nsteps":
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if iarg+2 > narg: error()
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nsteps = int(args[iarg+1])
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if nsteps < 0: error()
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iarg += 2
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elif args[iarg] == "-temp":
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if iarg+2 > narg: error()
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tinitial = float(args[iarg+1])
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if tinitial < 0.0: error()
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iarg += 2
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elif args[iarg] == "-tol":
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if iarg+2 > narg: error()
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tol = float(args[iarg+1])
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if tol < 0.0: error()
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iarg += 2
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elif args[iarg] == "-seed":
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if iarg+2 > narg: error()
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seed = int(args[iarg+1])
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if seed <= 0: error()
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iarg += 2
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else: error()
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if not mdiarg: error()
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# initialize MDI Library
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mdi.MDI_Init(args[mdiarg])
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# MPI communicator for just the driver
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world = mdi.MDI_MPI_get_world_comm()
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me = world.Get_rank()
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nprocs = world.Get_size()
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# connect to engine
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mdicomm = mdi.MDI_Accept_Communicator()
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# allocate vectors for per-atom types, coords, vels, forces
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natoms = nx * ny * nz
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@ -163,8 +88,10 @@ for icalc in range(ncalc):
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# send simulation box to engine
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vec = [xhi-xlo,0.0,0.0] + [0.0,yhi-ylo,0.0] + [0.0,0.0,zhi-zlo]
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print("PRE-CELL",mdicomm)
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mdi.MDI_Send_command(">CELL",mdicomm)
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mdi.MDI_Send(vec,9,mdi.MDI_DOUBLE,mdicomm)
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print("POST-CELL")
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# create atoms on perfect lattice
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@ -226,8 +153,10 @@ for icalc in range(ncalc):
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# request potential energy
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print("PRE-PE")
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mdi.MDI_Send_command("<PE",mdicomm)
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print("POST-PE")
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pe = mdi.MDI_Recv(1,mdi.MDI_DOUBLE,mdicomm)
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pe = world.bcast(pe,root=0)
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@ -266,5 +195,128 @@ for icalc in range(ncalc):
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if me == 0: print(line)
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# send EXIT command to engine
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# in plugin mode, removes the plugin library
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mdi.MDI_Send_command("EXIT",mdicomm)
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# return needed for plugin callback mode
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return 0
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# ------------------------
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# main program
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# ------------------------
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args = sys.argv[1:]
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narg = len(args)
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# defaults for command-line args
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mdiarg = ""
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plugin = ""
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plugin_args = ""
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ncalc = 1
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mode = "eval"
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nx = ny = nz = 2
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rho = 0.75
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rhodelta = 0.1
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delta = 0.1
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nsteps = 100
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tinitial = 1.0
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tol = 0.001
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seed = 12345
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# parse command-line args
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iarg = 0
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while iarg < narg:
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if args[iarg] == "-mdi":
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if iarg+2 > narg: error()
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mdiarg = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-plugin":
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if iarg+2 > narg: error()
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plugin = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-plugin_args":
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if iarg+2 > narg: error()
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plugin_args = args[iarg+1]
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iarg += 2
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elif args[iarg] == "-n":
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if iarg+2 > narg: error()
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ncalc = int(args[iarg+1])
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iarg += 2
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elif args[iarg] == "-mode":
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if iarg+2 > narg: error()
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mode = args[iarg+1]
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if mode != "eval" and mode != "run" and mode != "min": error()
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iarg += 2
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elif args[iarg] == "-size":
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if iarg+4 > narg: error()
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nx = int(args[iarg+1])
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ny = int(args[iarg+2])
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nz = int(args[iarg+3])
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if nx <= 0 or ny <= 0 or nz <= 0: error()
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iarg += 4
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elif args[iarg] == "-rho":
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if iarg+3 > narg: error()
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rho = float(args[iarg+1])
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rhodelta = float(args[iarg+2])
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if rho-rhodelta <= 0.0: error()
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iarg += 3
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elif args[iarg] == "-delta":
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if iarg+2 > narg: error()
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delta = float(args[iarg+1])
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if delta < 0.0: error()
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iarg += 2
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elif args[iarg] == "-nsteps":
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if iarg+2 > narg: error()
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nsteps = int(args[iarg+1])
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if nsteps < 0: error()
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iarg += 2
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elif args[iarg] == "-temp":
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if iarg+2 > narg: error()
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tinitial = float(args[iarg+1])
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if tinitial < 0.0: error()
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iarg += 2
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elif args[iarg] == "-tol":
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if iarg+2 > narg: error()
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tol = float(args[iarg+1])
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if tol < 0.0: error()
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iarg += 2
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elif args[iarg] == "-seed":
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if iarg+2 > narg: error()
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seed = int(args[iarg+1])
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if seed <= 0: error()
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iarg += 2
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else: error()
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if not mdiarg: error()
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# LAMMPS engine is a stand-alone code
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# world = MPI communicator for just this driver
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# invoke perform_tasks() directly
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if not plugin:
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mdi.MDI_Init(mdiarg)
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world = mdi.MDI_MPI_get_world_comm()
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# connect to engine
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mdicomm = mdi.MDI_Accept_Communicator()
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perform_tasks(world,mdicomm,None)
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# LAMMPS engine is a plugin library
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# launch plugin
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# MDI will call back to perform_tasks()
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print("PRE PLUGIN");
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if plugin:
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mdi.MDI_Init(mdiarg)
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world = MPI.COMM_WORLD
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plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\""
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print("PRE LAUNCH",plugin_args)
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mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None)
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@ -34,7 +34,7 @@ make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (usi
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# settings
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version = "1.2.9"
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version = "1.3.0"
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url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
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# known checksums for different MDI versions. used to validate the download.
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@ -54,6 +54,8 @@ command-line argument, which must be provided by the MDI driver.
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int MDI_Plugin_init_lammps()
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{
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printf("LMP PLUGIN init\n");
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// initialize MDI
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int mdi_argc;
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@ -69,6 +71,8 @@ int MDI_Plugin_init_lammps()
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// find the -in argument
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printf("LMP PLUGIN init %d %s %s\n",mdi_argc,mdi_argv[0],mdi_argv[1]);
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int iarg = 0;
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char *filename;
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bool found_filename = false;
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@ -93,6 +97,8 @@ int MDI_Plugin_init_lammps()
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// create and run a LAMMPS instance
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printf("LMP PLUGIN init %d %s %s\n",mdi_argc,mdi_argv[0],mdi_argv[1]);
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void *lmp = nullptr;
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if (lammps_config_has_mpi_support() > 0)
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lmp = lammps_open(mdi_argc, mdi_argv, mpi_world_comm, nullptr);
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@ -174,6 +174,8 @@ void MDIEngine::mdi_engine(int narg, char **arg)
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MDI_Accept_communicator(&mdicomm);
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if (mdicomm <= 0) error->all(FLERR,"Unable to connect to MDI driver");
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printf("ENG post accept MDI comm\n");
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// endless engine loop, responding to driver commands
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mode = DEFAULT;
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@ -235,6 +237,8 @@ void MDIEngine::engine_node(const char *node)
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{
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int ierr;
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printf("ENG ENODE %s\n",node);
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// do not process commands if engine and driver request are not the same
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strncpy(node_engine,node,MDI_COMMAND_LENGTH);
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@ -249,9 +253,13 @@ void MDIEngine::engine_node(const char *node)
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// read the next command from the driver
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// all procs call this, but only proc 0 receives the command
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printf("ENG PRE-RECV %d\n",mdicomm);
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ierr = MDI_Recv_command(mdicmd,mdicomm);
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if (ierr) error->all(FLERR,"MDI: Unable to receive command from driver");
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printf("ENG POST-RECV %s\n",mdicmd);
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// broadcast command to the other MPI tasks
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MPI_Bcast(mdicmd,MDI_COMMAND_LENGTH,MPI_CHAR,0,world);
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