[lammps-users] New User_Questions

Hi

I am a new user for LAMMPS and I am working on LAMMPS 2001 (fortran version).

I have a question about running LAMMPS:

I am using the university cluster to run the program.

As per the manual I setup all the files (Makefile) using the given commands like make “machine name” and I get the executable.

But now when i run the example program lj.nve or anything else the only thing i get is the time taken to run the simulation but not any of the output files like the log files.

I do get the log.lammps file but it contains just " LAMMPS 2001 (Nov 2001)".

So is there something that I am doing wrong?

Your help is highly appreciated.

MAyur Ostwal
University of Southern California

Mayur,

You might try explicitly specifying the entire path of
all of your output files in the input script and from
the command line. For example, from the command line,
you might type something like this:

lammps < /home/yourpath/lj.nve > /home/yourpath/out &

If you were using the new latest version of LAMMPS
(which I highly recommend), you could also direct the
log file to a specific path from the command line ---
I don't think this is possible with the old LAMMPS.

Paul

Hi

I want to use LAMMPS to simulate doped-Polyaniline (see the figure).

The procedure I am trying to employ is:

  1. Make a Initial structure (in a periodic simulation cell/box)
  2. Energy Minimization to get a realistic structure
  3. (NPT) dynamics at high pressure for 100 ps to arrive at a realistic density.
  4. Minimize (RELAX) the structure obtained from step 3.
  5. (NVT) dynamics for 500 ps with data acqisition (the positions and charges on each atom)
    at every 100ps.

So with regards to the abave problem I just wanted to know how to write the input file.
I read the LAMMPS manual but couuldnt figure it out as I am pretty new to MD simulations.

Any help will be highly appreciated.

Mayur OStwal