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change to tests

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This commit is contained in:
Steve Plimpton
2022-03-22 11:11:43 -06:00
parent 194751e800
commit 1ee40f8f8f
2 changed files with 4 additions and 4 deletions
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6
examples/mdi/README
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@ -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

2
examples/mdi/series_driver.py
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@ -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