262 lines
9.7 KiB
Bash
262 lines
9.7 KiB
Bash
# Run all the examples
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LAMMPS=lmp_mpi
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#LAMMPS=${HOME}/compile/lammps/build-test/lmp
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BINPATH=${HOME}/compile/lammps/git/src
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#BINPATH=${HOME}/compile/lammps/build-test
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# -------------------------------------------------
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# -------------------------------------------------
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# Example 1 = run ab initio MD (AIMD)
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# ---
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# Run without MDI
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${LAMMPS} -log log.aimd.alone.1 -in in.aimd.alone
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# ---
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# Run with TCP: 1 proc each
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${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver &
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${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine
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# ---
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# Run with TCP: 3 procs + 4 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver &
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mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine
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# ---
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# Run with MPI: 1 proc each
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mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine
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# ---
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# Run with MPI: 3 procs + 4 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine
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# ---
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# Run in plugin mode: 1 proc
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${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin
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mv log.aimd.engine.plugin log.aimd.engine.plugin.1
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# ---
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# Run in plugin mode: 3 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin
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mv log.aimd.engine.plugin log.aimd.engine.plugin.3
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# -------------------------------------------------
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# -------------------------------------------------
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# Example 2 = run LAMMPS, compute QM forces on snapshots from a long run
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# ---
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# Run without MDI
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${LAMMPS} -log log.snapshot.alone.1 -in in.snapshot.alone
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mv dump.snapshot.alone dump.snapshot.alone.1
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# ---
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# Run with TCP: 1 proc each
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${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver &
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${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine
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mv dump.snapshot.driver dump.snapshot.driver.tcp.1
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# ---
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# Run with TCP: 3 procs + 4 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver &
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mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine
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mv dump.snapshot.driver dump.snapshot.driver.tcp.4
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# ---
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# Run with MPI: 1 proc each
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mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine
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mv dump.snapshot.driver dump.snapshot.driver.mpi.1
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# ---
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# Run with MPI: 3 procs + 4 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine
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mv dump.snapshot.driver dump.snapshot.driver.mpi.4
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# ---
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# Run in plugin mode: 1 proc
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${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin
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mv log.snapshot.engine.plugin log.snapshot.engine.plugin.1
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mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1
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# ---
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# Run in plugin mode: 3 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin
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mv log.snapshot.engine.plugin log.snapshot.engine.plugin.3
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mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3
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# -------------------------------------------------
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# -------------------------------------------------
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# Example 3 = run LAMMPS, compute QM forces on series of independent systems
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# ---
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# Run without MDI
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${LAMMPS} -log log.series.alone.1 -in in.series.alone
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mv dump.series.alone dump.series.alone.1
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# ---
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# Run with TCP: 1 proc each
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${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver &
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${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine
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mv dump.series.driver dump.series.driver.tcp.1
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# ---
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# Run with TCP: 3 procs + 4 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver &
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mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine
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mv dump.series.driver dump.series.driver.tcp.4
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# ---
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# Run with MPI: 1 proc each
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mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine
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mv dump.series.driver dump.series.driver.mpi.1
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# ---
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# Run with MPI: 3 procs + 4 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine
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mv dump.series.driver dump.series.driver.mpi.4
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# ---
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# Run in plugin mode: 1 proc
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${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.series.driver.plugin.1 -in in.series.driver.plugin
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mv log.series.engine.plugin log.series.engine.plugin.1
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mv dump.series.driver.plugin dump.series.driver.plugin.1
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# ---
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# Run in plugin mode: 3 procs
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mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.series.driver.plugin.3 -in in.series.driver.plugin
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mv log.series.engine.plugin log.series.engine.plugin.3
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mv dump.series.driver.plugin dump.series.driver.plugin.3
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# -------------------------------------------------
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# -------------------------------------------------
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# Example 4 = Python driver runs a sequence of unrelated LAMMPS calculations
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# ---
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# Run with TCP: 1 proc each
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python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" &
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${LAMMPS} -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python
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# ---
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# Run with TCP: 2 proc + 4 procs
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mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" &
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mpirun -np 4 ${LAMMPS} -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python
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# ---
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# Run with MPI: 1 proc each
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mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 ${LAMMPS} -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python
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# ---
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# Run with MPI: 2 procs + 4 procs
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mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 ${LAMMPS} -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python
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# ---
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# Run in plugin mode: 1 proc
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python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path ${BINPATH}" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python
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# ---
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# Run in plugin mode: 3 procs
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mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path ${BINPATH}" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python
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# -------------------------------------------------
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# -------------------------------------------------
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# Example 5 = run AIMD with Python driver code and 2 LAMMPS instances as engines
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# ---
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# Run with TCP: 1 proc each
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python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.1 &
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${LAMMPS} -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm &
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${LAMMPS} -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm
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# ---
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# Run with TCP: 2 procs + 2 procs + 3 procs
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mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.2 &
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mpirun -np 2 ${LAMMPS} -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm &
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mpirun -np 3 ${LAMMPS} -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm
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# ---
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# Run with MPI: 1 proc each
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mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 ${LAMMPS} -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 ${LAMMPS} -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1
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# ---
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# Run with MPI: 2 procs + 2 procs + 3 procs
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mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 ${LAMMPS} -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 ${LAMMPS} -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2
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