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Questions tagged [lammps]

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

LAMMPS

Large-scale Atomic/Molecular Massively Parallel Simulator

LAMMPS is a classical molecular dynamics simulation code with a focus on materials modeling. It was designed to run efficiently on parallel computers. It was developed originally at Sandia National Laboratories, a US Department of Energy facility. The majority of funding for LAMMPS has come from the US Department of Energy (DOE). LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License Version 2 (GPLv2).

The LAMMPS website has a variety of information about the code. It includes links to an on-line version of this manual, a mailing list and online forum where users can post questions, and a GitHub site where all LAMMPS development is coordinated.

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How to debug a C++ program that takes input from a script in gdb

Background info: The C++ program(LAMMPS - an open source) takes in a input script that has all the commands to be executed. The executable is named "lmp_fedora", input script named "in.hit". The program's run command "./lmp_fedora < in.hit" My…
slin6174
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Can't Wrap Python around LAMMPS in Ubuntu 13.04

I've downloaded the 8-Jan13 version of LAMMPS tar-ball from the official website and I downloaded the Makefile.ubuntu file from the a website/tutorial (http://katter-world.blogspot.hk/2010/05/install-lammps-on-ubuntu.html) After executing make…
Flazer
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Package & library management & installation, and interface with cmake

I have a specific question which serves as context for a more general question. There is a scientific package called LAMMPS, and it is usually used as an executable. However, it supports use as a "library". To try to do things right, I put it in…
John Haberstroh
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LAMMPS Error - Incorrect args for pair coefficients

With only one atom type, I used: pair_style eam/fs pair_coeff * * /potentials/Zr_#2.eam.fs Zr But I keep getting the error: Incorrect args for pair coefficients. I am also sure that the path to the potential file is correct. How can I fix this?
user1147944
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I have an Error when trying to compile lammps using 'make mpi'

When I type 'make mpi' all the libraries are being compiled, but at the end this error msg is poping up. /usr/bin/ld: /home/sadgun/anaconda3/lib/libcurl.so: undefined reference to…
sadgun pulagam
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How can I build a composite structure(minerals) in the materials studio?

I wanna make a composite structure including two oxide minerals, in common surface in materials studio software. I can't build a comosite structure of two or multi minerals with a common surface. The modeled surface should be a composition of TiO2…
sharmin hashemi
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How to group atoms based on boorlen on LIGGGHTS

I am trying to put atoms that meet a certain boolean condition to a group called "inwardatom". This is the code: variable eatom2 atom "(v_DH>50e-6)&&(v_inOut<0)" group inwardatom variable eatom2 The error message says: ERROR: Illegal group command…
Alicia
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Unknown command error with labelmap command in lammps

I am writing a very basic lammps script for simulation of lennard-jones fluid. The code I used is the following: # Molecular Dynamics Simulation of a Lennard-Jones gas in 2D # Initialization of Boundary dimension 2 boundary p p p # Units…
Shoubhanik Nath
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ERROR: Unrecognized atom style 'granular' (C:\lammps-develop\src\atom.cpp:727) Last command: atom_style granular

I've being trying to run the code in LAMMPS, but it requires to have GRANULAR package to run it. I did this step by step: Downloaded Lammps zip from git hub. Used mkdir build_granular in Lammps folder moved to build_granular folder Run the code…
Михаил
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LAMMPS: Potential function coefficient settings

I'm a novice in lammps, I normally reproduce a case in Github（https://github.com/simongravelle/lammps-input-files/tree/main/interfaces/water-in-cnt）, in which a hybrid potential is used: pair_style hybrid airebo 2.5 1 1 lj/cut/tip4p/long 1 2 1 1…
吳海濱
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Fast way to delete specific lines in a data file with Python?

I'm working with dump files from simulations with the software Lammps, and the data files I get have nine lines of info for each timestep, which does not contain in data, but just informations. Therefore, I want to find a way to delete these lines,…
Morten jørgensen
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How to use ParaView to display this format file: xdmf with binary?

After using the lb/fluid module of lammps to calculate MD, I got the following files (fflow.xdmf fflow.raw), but I couldn't find the relevant opening solutions in the paraview manual. Several lines in the xdmf file (fflow.xdmf) look like this： ` …
Angel are helpless
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How do I separate ReaxFF data with changing headers so that the time dependence is maintained?

I have a ReaxFF species data file that I am trying to plot via python. I am able to get the data separated but can't figure out how to maintain a time dependence. The data is formatted in a .csv like below: Timestep No_Moles No_Specs …
Gabe Bjerke
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Generating structure data file compatible with atom style full

I am trying to use Reaxff potential to simulate Silicic acid reaction and for this I want to use atom_style full. Can any body help me with how to generate a structure file compatible with this atom style and potential? The structure data file of…
Hemangi
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How to Open .txt file in LAMMPS

I am trying to run an in.file in lammps, but I keep getting an error saying it cannot open the .txt file. The last command that it stops at is: 'molecule ID file.txt file2.txt file3.txt' The file it cannot open is file.txt, yet it is all spelled…
Cristhian Barba Garzon
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