Lammps with Python

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1

Hello
.
I have one query that if i compile Lammps with python ,then can I get an user interface as the picture shown in the Lammps manual,where I am using lammps in a dual core processor not a parallel computing system?In such case what instruction I have to follow ,as I am a new Lammps user so if you help me by giving the details command for ubuntu and tell me what the actual step I have to follow,I really would be thankful to you.please help.If I get interface then would it be necessary to install pizza.py separately ? Waiting for your response .

thanks in advance.

2

Hello
.
I have one query that if i compile Lammps with python

   Lammps with python?
LAMMPS is written in C++. Pizza.py (and moltemplate) are written in
python (among others..)

,then can I get an
user interface as the picture shown in the Lammps manual,

  Interface ?
  Really ?

I am using
lammps in a dual core processor not a parallel computing system?In such case
what instruction I have to follow ,as I am a new Lammps user so if you help
me by giving the details command for ubuntu and tell me what the actual step
I have to follow,I really would be thankful to you.please help.If I get
interface then would it be necessary to install pizza.py separately ?

  Instructions and a makefile for how to compile LAMMPS (for ubuntu
linux with MPI support) are located here:
http://lammps.sandia.gov/threads/msg28935.html

  You would need to install several packages first.
In ubuntu this can be done in a single line in the terminal:

sudo apt-get install mpich2 build-essential fftw-dev gfortran g++

(again, that command should fit on one line)

  Compile LAMMPS by entering the "src/" subdirectory, copying the
makefile to the "MAKE/" subdirectory, and typing

make yes-shock #<--I'm assuming you need this package
make ubuntu

  After it is compiled, (and after you have copied the lmp_ubuntu file
to somewhere in your PATH), you can run lammps in parallel using both
cores using a command like:

mpirun -np 2 lmp_ubuntu -i YOUR_INPUT_SCRIPT

  pizza.py must be installed separately.

I hope this helps.

3

Hello
.
I have one query that if i compile Lammps with python

   Lammps with python?

yes, there is python wrapper:

http://lammps.sandia.gov/doc/Section_python.html

LAMMPS is written in C++. Pizza.py (and moltemplate) are written in
python (among others..)

,then can I get an
user interface as the picture shown in the Lammps manual,

  Interface ?
  Really ?

there is no real GUI, but using the python interface
(and TkInter) one can do custom demos with a GUI
using tools like VMD or atomeye or pizza.py as a backend.

axel

4

Hello
.
I have one query that if i compile Lammps with python ,then can I get an

you are making your life needlessly miserable by trying to use
the python interface. start with a regular serial lammps executable.
using the python interface requires intimate knowledge of how
lammps works without the python wrapper.

user interface as the picture shown in the Lammps manual,where I am using
lammps in a dual core processor not a parallel computing system?In such case

dual core is still parallel. but for learning purposes you can
also compile and use the serial version.

what instruction I have to follow ,as I am a new Lammps user so if you help
me by giving the details command for ubuntu and tell me what the actual step
I have to follow,I really would be thankful to you.please help.If I get

just read the documentation. it explains how to compile lammps in
great detail. if you don't understand what is written there, you should
contact/find somebody local that *does* understand this and learn
from this person how to compile software. this is not a lammps
specific thing and will be extremely helpful to you in the future.

interface then would it be necessary to install pizza.py separately ?

there is no GUI for LAMMPS. pizza.py is independent. you don't
have to use it.

axel.