git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8614 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-08-11 19:30:13 +00:00
parent f699bd6ca8
commit 3fea520ef9
2 changed files with 17 additions and 13 deletions

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@ -180,6 +180,8 @@ with a C++ (or Fortran) compiler, as well as an output target that
ends in ".so", like libatc.o. As we or others create and contribute
these Makefiles, we will add them to the LAMMPS distribution.
</P>
<HR>
<A NAME = "py_3"></A><H4>11.3 Extending Python with MPI to run in parallel
</H4>
<P>If you wish to run LAMMPS in parallel from Python, you need to extend
@ -346,21 +348,21 @@ correctly.
<P>Note that any Python script (not just for LAMMPS) can be invoked in
one of several ways:
</P>
<P>% python foo.script
<PRE>% python foo.script
% python -i foo.script
% foo.script
</P>
</PRE>
<P>The last command requires that the first line of the script be
something like this:
</P>
<P>#!/usr/local/bin/python
<PRE>#!/usr/local/bin/python
#!/usr/local/bin/python -i
</P>
</PRE>
<P>where the path points to where you have Python installed, and that you
have made the script file executable:
</P>
<P>% chmod +x foo.script
</P>
<PRE>% chmod +x foo.script
</PRE>
<P>Without the "-i" flag, Python will exit when the script finishes.
With the "-i" flag, you will be left in the Python interpreter when
the script finishes, so you can type subsequent commands. As
@ -434,7 +436,7 @@ lmp.put_coords(x) # set all atom coords via x
</PRE>
<HR>
<P>IMPORTANT NOTE: Currenlty, the creation of a LAMMPS object does not
<P>IMPORTANT NOTE: Currently, the creation of a LAMMPS object does not
take an MPI communicator as an argument. There should be a way to do
this, so that the LAMMPS instance runs on a subset of processors if
desired, but I don't know how to do it from Pypar. So for now, it

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@ -176,6 +176,8 @@ with a C++ (or Fortran) compiler, as well as an output target that
ends in ".so", like libatc.o. As we or others create and contribute
these Makefiles, we will add them to the LAMMPS distribution.
:line
11.3 Extending Python with MPI to run in parallel :link(py_3),h4
If you wish to run LAMMPS in parallel from Python, you need to extend
@ -344,18 +346,18 @@ one of several ways:
% python foo.script
% python -i foo.script
% foo.script
% foo.script :pre
The last command requires that the first line of the script be
something like this:
#!/usr/local/bin/python
#!/usr/local/bin/python -i
#!/usr/local/bin/python -i :pre
where the path points to where you have Python installed, and that you
have made the script file executable:
% chmod +x foo.script
% chmod +x foo.script :pre
Without the "-i" flag, Python will exit when the script finishes.
With the "-i" flag, you will be left in the Python interpreter when
@ -429,7 +431,7 @@ lmp.put_coords(x) # set all atom coords via x :pre
:line
IMPORTANT NOTE: Currenlty, the creation of a LAMMPS object does not
IMPORTANT NOTE: Currently, the creation of a LAMMPS object does not
take an MPI communicator as an argument. There should be a way to do
this, so that the LAMMPS instance runs on a subset of processors if
desired, but I don't know how to do it from Pypar. So for now, it