diff --git a/examples/USER/mdi/Script.sh b/examples/USER/mdi/Script.sh index 4894f82e2a..6720c5964d 100644 --- a/examples/USER/mdi/Script.sh +++ b/examples/USER/mdi/Script.sh @@ -1,6 +1,7 @@ #!/bin/bash # sample launch scripts + # TCP, running LAMMPS on one proc python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & @@ -8,6 +9,20 @@ python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & wait +# TCP, running LAMMPS on two procs + +python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & +mpiexec -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & +wait + + # MPI, running LAMMPS on one proc -mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : -n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI" +mpiexec -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \ + -n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in + + +# MPI, running LAMMPS on two procs + +mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \ + -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in diff --git a/examples/USER/mdi/driver.py b/examples/USER/mdi/driver.py index fd478b92b7..934f6f7be1 100644 --- a/examples/USER/mdi/driver.py +++ b/examples/USER/mdi/driver.py @@ -1,6 +1,13 @@ import sys import mdi +use_mpi4py = False +try: + from mpi4py import MPI + use_mpi4py = True +except: + pass + # Initialize the MDI Library mdi.MDI_Init(sys.argv[2])