ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

fix formatting issues

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-05-15 18:12:16 -04:00
parent 7a8cd4694a
commit d8d1f398cd
1 changed files with 7 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
doc/src/Howto_mdi.rst
View File

@ -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 <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 <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.