Example: AMS as a pipe workerΒΆ

Download Pipe_AMSonAMS.run

#!/bin/sh
# This example runs two separate AMS processes communicating over AMSPipe. One of them is the PipeWorker
# calculating Lennard-Jones energies and the other as the PipeMaster drives the MD simulation.

export NSCM=1
export NSCM_AMSEXTERNAL=1

cat - > worker.in << eor
Task Pipe

Engine LennardJones
    Rmin 3.81637
    Eps 3.785e-4
    Cutoff 12.0
EndEngine
eor

"$ADFBIN/ams" << eor
RNGSeed -538839488 972444872 -468448621 535232319 -953628259 777353319 -1036072 387155213

Task MolecularDynamics

MolecularDynamics
    nSteps 200
    TimeStep 5.0
    Thermostat Type=NHC Temperature=298.15 Tau=100
    Trajectory SamplingFreq=20
    InitialVelocities Type=random Temperature=200
End

System
    Atoms
        Ar 0.0 0.0 0.0
        Ar 1.605 0.9266471820493496 2.605
    End
    Lattice
        3.21 0.0 0.0
        1.605 2.779941546148048 0.0
        0.0 0.0 5.21
    End
    SuperCell 4 4 4
End

Engine Pipe
    WorkerCommand "$ADFBIN/ams" < ../../worker.in > worker.out 2>&1
EndEngine
eor

echo "Worker output:"
cat ams.results/*/worker.out