diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index a0a1cd0286..7cfcd01a50 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -1,7 +1,7 @@ Using LAMMPS with the MDI library for code coupling =================================================== -..note:: +.. note:: This Howto doc page will eventually replace the :doc:`Howto client/server ` doc page. @@ -65,8 +65,8 @@ how the 2 codes are launched to communicate by MPI: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" \ - -in in.aimd : -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method MPI" + % mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method MPI" \ + -in in.aimd : -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method MPI" In this case LAMMPS runs on 2 processors (MPI tasks), ``pw.x`` runs on 16 processors. @@ -75,8 +75,8 @@ Here is how the 2 codes are launched to communicate by sockets: .. code-block:: bash -% mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" -in in.aimd -% mpirun -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" + % mpirun -np 2 lmp_mpi -mdi "-role DRIVER -name d -method TCP -port 8021" -in in.aimd + % mpirun -np 16 pw.x -in qe.in -mdi "-role ENGINE -name e -method TCP -port 8021 -hostname localhost" These commands could be issued in different windows on a desktop machine. Or in the same window, if the first command is ended with @@ -99,7 +99,7 @@ Examples scripts for using LAMMPS as an MDI engine are in the examples/mdi directory. See the README file in that directory for instructions on how to run the examples. -..note:: +.. note:: Work is underway to add commands that allow LAMMPS to be used as an MDI driver, e.g. for the AIMD example discussed above. Example @@ -109,7 +109,7 @@ instructions on how to run the examples. If LAMMPS is used as a stand-alone engine it should set up the system it will be modeling in its input script, then invoke the :doc:`mdi/engine ` command. This will put LAMMPS into -engine mode where it waits for messages and data from the driver. +"engine mode" where it waits for messages and data from the driver. When the driver sends an "EXIT" command, LAMMPS will exit engine mode and the input script will continue.