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Add USER-MDI README file

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taylor-a-barnes
2021-04-27 13:25:11 -04:00
parent a731c43000
commit 64fa70f8d2
2 changed files with 20 additions and 12 deletions
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12
examples/USER/mdi/Script.sh
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@ -14,15 +14,3 @@ wait
python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" &
mpiexec -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out &
wait
# MPI, running LAMMPS on one proc
mpiexec -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \
-n 1 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in
# MPI, running LAMMPS on two procs
mpirun -n 1 python driver.py -mdi "-name driver -role DRIVER -method MPI" : \
-n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method MPI -out lammps.out" -in lammps.in

20
src/USER-MDI/README Normal file
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@ -0,0 +1,20 @@
The USRE-MDI package adds an mdi_engine command which enables LAMMPS
to operate as a MolSSI Driver Interface (MDI) engine, responding to
commands from an external MDI driver.
It uses the MDI Library, which is available at
https://github.com/MolSSI-MDI/MDI_Library. The MDI Library is
developed and maintained by Taylor Barnes at the Molecular Sciences
Software Institute (MolSSI).
For more information about using MDI with LAMMPS, see the LAMMPS
documentation for the mdi_engine command and the mdi/engine fix.
For general purpose information about MDI, see the MDI Library
documentation:
https://molssi-mdi.github.io/MDI_Library/html/index.html
The MDI Library is required in order to use this package, and can be
built using the Install.py file in lib/mdi. For example:
python Install.py -m gcc
python Install.py -m icc