diff --git a/examples/USER/mdi/Script.sh b/examples/USER/mdi/Script.sh index 6720c5964d..9e3f6e5f62 100644 --- a/examples/USER/mdi/Script.sh +++ b/examples/USER/mdi/Script.sh @@ -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 diff --git a/src/USER-MDI/README b/src/USER-MDI/README new file mode 100644 index 0000000000..ed61e24ab5 --- /dev/null +++ b/src/USER-MDI/README @@ -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