#!/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