Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
L
lammps
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container Registry
Model registry
Operate
Environments
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
multiscale
lammps
Commits
5c588814
Commit
5c588814
authored
12 years ago
by
sjplimp
Browse files
Options
Downloads
Patches
Plain Diff
git-svn-id:
svn://svn.icms.temple.edu/lammps-ro/trunk@8673
f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent
2e7bd336
No related branches found
No related tags found
No related merge requests found
Changes
4
Hide whitespace changes
Inline
Side-by-side
Showing
4 changed files
doc/Section_python.html
+12
-11
12 additions, 11 deletions
doc/Section_python.html
doc/Section_python.txt
+12
-11
12 additions, 11 deletions
doc/Section_python.txt
doc/Section_start.html
+1
-1
1 addition, 1 deletion
doc/Section_start.html
doc/Section_start.txt
+1
-1
1 addition, 1 deletion
doc/Section_start.txt
with
26 additions
and
24 deletions
doc/Section_python.html
+
12
−
11
View file @
5c588814
...
@@ -58,12 +58,13 @@ operations within LAMMPS, such as running a simulation for a
...
@@ -58,12 +58,13 @@ operations within LAMMPS, such as running a simulation for a
reasonable number of timesteps, then the overhead cost of invoking
reasonable number of timesteps, then the overhead cost of invoking
LAMMPS thru Python will be negligible.
LAMMPS thru Python will be negligible.
</P>
</P>
<P>
Before using LAMMPS from a Python script, you have to do two things.
<P>
Before using LAMMPS from a Python script, you need to do two things.
You need to set two environment variables. And you need to build
You need to build LAMMPS as a dynamic shared library, so it can be
LAMMPS as a dynamic shared library, so it can be loaded by Python.
loaded by Python. And you need to tell Python how to find the library
Both these steps are discussed below. If you wish to run LAMMPS in
and the Python wrapper file python/lammps.py. Both these steps are
parallel from Python, you also need to extend your Python with MPI.
discussed below. If you wish to run LAMMPS in parallel from Python,
This is also discussed below.
you also need to extend your Python with MPI. This is also discussed
below.
</P>
</P>
<P>
The Python wrapper for LAMMPS uses the amazing and magical (to me)
<P>
The Python wrapper for LAMMPS uses the amazing and magical (to me)
"ctypes" package in Python, which auto-generates the interface code
"ctypes" package in Python, which auto-generates the interface code
...
@@ -131,7 +132,7 @@ python/lammps.py file.
...
@@ -131,7 +132,7 @@ python/lammps.py file.
</P>
</P>
<P>
You can invoke install.py from the python directory as
<P>
You can invoke install.py from the python directory as
</P>
</P>
<PRE>
% python install.py
<B>
libdir
</B>
<B>
pydir
</B>
<PRE>
% python install.py
[
libdir
] [
pydir
]
</PRE>
</PRE>
<P>
The optional libdir is where to copy the LAMMPS shared library to; the
<P>
The optional libdir is where to copy the LAMMPS shared library to; the
default is /usr/local/lib. The optional pydir is where to copy the
default is /usr/local/lib. The optional pydir is where to copy the
...
@@ -146,12 +147,12 @@ non-standard locations, such as within your own user space, you will
...
@@ -146,12 +147,12 @@ non-standard locations, such as within your own user space, you will
need to set your PYTHONPATH and LD_LIBRARY_PATH environment variables
need to set your PYTHONPATH and LD_LIBRARY_PATH environment variables
accordingly, as above.
accordingly, as above.
</P>
</P>
<P>
If the install
y
.py script does not allow you to copy files into system
<P>
If the install.py script does not allow you to copy files into system
directories, prefix the python command with "sudo". If you do this,
directories, prefix the python command with "sudo". If you do this,
make sure that the Python that root runs is the same as the Python you
make sure that the Python that root runs is the same as the Python you
run. E.g. you may need to do something like
run. E.g. you may need to do something like
</P>
</P>
<PRE>
% sudo /usr/local/bin/python install.py
<B>
libdir
</B>
<B>
pydir
</B>
<PRE>
% sudo /usr/local/bin/python install.py
[
libdir
] [
pydir
]
</PRE>
</PRE>
<P>
You can also invoke install.py from the make command in the src
<P>
You can also invoke install.py from the make command in the src
directory as
directory as
...
@@ -275,8 +276,8 @@ If the load fails, the most common error to see is
...
@@ -275,8 +276,8 @@ If the load fails, the most common error to see is
<PRE>
OSError: Could not load LAMMPS dynamic library
<PRE>
OSError: Could not load LAMMPS dynamic library
</PRE>
</PRE>
<P>
which means Python was unable to load the LAMMPS shared library. This
<P>
which means Python was unable to load the LAMMPS shared library. This
typically occurs if the system can't find the LAMM
M
PS shared library
typically occurs if the system can't find the LAMMPS shared library
or
or
one of the auxiliary shared libraries it depends on.
one of the auxiliary shared libraries it depends on.
</P>
</P>
<P>
Python (actually the operating system) isn't verbose about telling you
<P>
Python (actually the operating system) isn't verbose about telling you
why the load failed, so carefully go through the steps above regarding
why the load failed, so carefully go through the steps above regarding
...
...
This diff is collapsed.
Click to expand it.
doc/Section_python.txt
+
12
−
11
View file @
5c588814
...
@@ -55,12 +55,13 @@ operations within LAMMPS, such as running a simulation for a
...
@@ -55,12 +55,13 @@ operations within LAMMPS, such as running a simulation for a
reasonable number of timesteps, then the overhead cost of invoking
reasonable number of timesteps, then the overhead cost of invoking
LAMMPS thru Python will be negligible.
LAMMPS thru Python will be negligible.
Before using LAMMPS from a Python script, you have to do two things.
Before using LAMMPS from a Python script, you need to do two things.
You need to set two environment variables. And you need to build
You need to build LAMMPS as a dynamic shared library, so it can be
LAMMPS as a dynamic shared library, so it can be loaded by Python.
loaded by Python. And you need to tell Python how to find the library
Both these steps are discussed below. If you wish to run LAMMPS in
and the Python wrapper file python/lammps.py. Both these steps are
parallel from Python, you also need to extend your Python with MPI.
discussed below. If you wish to run LAMMPS in parallel from Python,
This is also discussed below.
you also need to extend your Python with MPI. This is also discussed
below.
The Python wrapper for LAMMPS uses the amazing and magical (to me)
The Python wrapper for LAMMPS uses the amazing and magical (to me)
"ctypes" package in Python, which auto-generates the interface code
"ctypes" package in Python, which auto-generates the interface code
...
@@ -127,7 +128,7 @@ python/lammps.py file.
...
@@ -127,7 +128,7 @@ python/lammps.py file.
You can invoke install.py from the python directory as
You can invoke install.py from the python directory as
% python install.py [libdir] [pydir] :pre
% python install.py
\
[libdir
\
]
\
[pydir
\
] :pre
The optional libdir is where to copy the LAMMPS shared library to; the
The optional libdir is where to copy the LAMMPS shared library to; the
default is /usr/local/lib. The optional pydir is where to copy the
default is /usr/local/lib. The optional pydir is where to copy the
...
@@ -142,12 +143,12 @@ non-standard locations, such as within your own user space, you will
...
@@ -142,12 +143,12 @@ non-standard locations, such as within your own user space, you will
need to set your PYTHONPATH and LD_LIBRARY_PATH environment variables
need to set your PYTHONPATH and LD_LIBRARY_PATH environment variables
accordingly, as above.
accordingly, as above.
If the install
y
.py script does not allow you to copy files into system
If the install.py script does not allow you to copy files into system
directories, prefix the python command with "sudo". If you do this,
directories, prefix the python command with "sudo". If you do this,
make sure that the Python that root runs is the same as the Python you
make sure that the Python that root runs is the same as the Python you
run. E.g. you may need to do something like
run. E.g. you may need to do something like
% sudo /usr/local/bin/python install.py [libdir] [pydir] :pre
% sudo /usr/local/bin/python install.py
\
[libdir
\
]
\
[pydir
\
] :pre
You can also invoke install.py from the make command in the src
You can also invoke install.py from the make command in the src
directory as
directory as
...
@@ -271,8 +272,8 @@ If the load fails, the most common error to see is
...
@@ -271,8 +272,8 @@ If the load fails, the most common error to see is
OSError: Could not load LAMMPS dynamic library :pre
OSError: Could not load LAMMPS dynamic library :pre
which means Python was unable to load the LAMMPS shared library. This
which means Python was unable to load the LAMMPS shared library. This
typically occurs if the system can't find the LAMM
M
PS shared library
typically occurs if the system can't find the LAMMPS shared library
or
or
one of the auxiliary shared libraries it depends on.
one of the auxiliary shared libraries it depends on.
Python (actually the operating system) isn't verbose about telling you
Python (actually the operating system) isn't verbose about telling you
why the load failed, so carefully go through the steps above regarding
why the load failed, so carefully go through the steps above regarding
...
...
This diff is collapsed.
Click to expand it.
doc/Section_start.html
+
1
−
1
View file @
5c588814
...
@@ -850,7 +850,7 @@ should be the file /usr/local/lib/libmpich.so.
...
@@ -850,7 +850,7 @@ should be the file /usr/local/lib/libmpich.so.
the environment variable LD_LIBRARY_PATH. So you may wish to copy the
the environment variable LD_LIBRARY_PATH. So you may wish to copy the
file src/liblammps.so or src/liblammps_g++.so (for example) to a place
file src/liblammps.so or src/liblammps_g++.so (for example) to a place
the system can find it by default, such as /usr/local/lib, or you may
the system can find it by default, such as /usr/local/lib, or you may
wish to add the
lammps
src directory to LD_LIBRARY_PATH, so that the
wish to add the
LAMMPS
src directory to LD_LIBRARY_PATH, so that the
current version of the shared library is always available to programs
current version of the shared library is always available to programs
that use it.
that use it.
</P>
</P>
...
...
This diff is collapsed.
Click to expand it.
doc/Section_start.txt
+
1
−
1
View file @
5c588814
...
@@ -844,7 +844,7 @@ The operating system finds shared libraries to load at run-time using
...
@@ -844,7 +844,7 @@ The operating system finds shared libraries to load at run-time using
the environment variable LD_LIBRARY_PATH. So you may wish to copy the
the environment variable LD_LIBRARY_PATH. So you may wish to copy the
file src/liblammps.so or src/liblammps_g++.so (for example) to a place
file src/liblammps.so or src/liblammps_g++.so (for example) to a place
the system can find it by default, such as /usr/local/lib, or you may
the system can find it by default, such as /usr/local/lib, or you may
wish to add the
lammps
src directory to LD_LIBRARY_PATH, so that the
wish to add the
LAMMPS
src directory to LD_LIBRARY_PATH, so that the
current version of the shared library is always available to programs
current version of the shared library is always available to programs
that use it.
that use it.
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment