diff --git a/examples/mdi/README b/examples/mdi/README index 849f98f9ce..5983c0f95e 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -85,7 +85,7 @@ the info is copied here: # -rho 0.75 0.1 # reduced density and random variation thereof, default = 0.75 0.1 # -delta 0.1 -# randomly perturb atoms initially by this distance, default 0.0 +# randomly perturb atoms initially by this distance, default 0.1 # -nsteps 100 # number of timesteps in dynamics runs, default = 100 # -temp 1.0 @@ -105,9 +105,9 @@ Run with TCP: 1 proc each --- -Run with TCP: 1 proc + 4 procs +Run with TCP: 2 proc + 4 procs -% python3 series_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" +% mpirun -np 2 python3 series_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021" % mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.series -in in.series diff --git a/examples/mdi/series_driver.py b/examples/mdi/series_driver.py index 4ee2c33a26..f8ee41b03f 100644 --- a/examples/mdi/series_driver.py +++ b/examples/mdi/series_driver.py @@ -55,7 +55,7 @@ mode = "eval" nx = ny = nz = 2 rho = 0.75 rhodelta = 0.1 -delta = 0.0 +delta = 0.1 nsteps = 100 tinitial = 1.0 tol = 0.001