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Kinetic Monte Carlo Simulator

License: GNU General Public License v2.0

C 0.42% C++ 98.02% Python 0.72% Shell 0.41% Makefile 0.27% Forth 0.16%

spparks's Introduction

This is the SPPARKS (11 Nov 2009) software package.

SPPARKS stands for Stochastic Parallel PARticle Kinetic Simulator.

Copyright (2009) Sandia Corporation.  Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software.  This software is distributed under
the GNU General Public License.

NOTE: In special cases, by request, SPPARKS can also be released under
the GNU Lesser General Public License or LGPL, not the GPL.  This is
the case if you have a README.LGPL and LICENSE.LGPL file.  If not,
this is a GPL version of SPPARKS.

----------------------------------------------------------------------

SPPARKS is a kinetic Monte Carlo (KMC) code designed to run
efficiently on parallel computers using both KMC and Metropolis Monte
Carlo algorithms.  It was developed at Sandia National Laboratories, a
US Department of Energy facility, with funding from the DOE.  It is an
open-source code, distributed freely under the terms of the GNU Public
License (GPL).

The developers of SPPARKS are Steve Plimpton, Aidan Thompson, and Alex
Slepoy.  They can be contacted at [email protected],
[email protected], and [email protected].  The SPPARKS
WWW Site at http://www.cs.sandia.gov/~sjplimp/spparks.html has more
information about the code and its uses.

This SPPARKS distribution includes the following files and
directories:

README			   this file
LICENSE			   the GNU General Public License (GPL)
doc			   documentation
examples		   simple test problems
src			   source files
tools			   auxiliary tools

Point your browser at any of these files to get started:

doc/Manual.html	           the SPPARKS manual
doc/Section_intro.html	   hi-level introduction to SPPARKS
doc/Section_start.html	   how to build and use SPPARKS

spparks's People

Contributors

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Stargazers

avatar Janex avatar Qiao avatar Mason avatar SG_Slash avatar Minseok Kim avatar avatar avatar kevintandi avatar avatar avatar Julian Toumey avatar ciphorg avatar avatar Ruan Yang avatar Ian avatar Shohei Ogawa avatar kangsgo avatar Jesse Carter avatar Abel_Ding avatar Richard Otis avatar Kosti avatar Sinan avatar avatar Rodolfo Oliveira avatar

Watchers

avatar James Cloos avatar Derek Gaston avatar avatar avatar MOOSE Build avatar Sebastian Schunert avatar Oana Marin avatar Fande Kong avatar Wen Jiang avatar Jesse Carter avatar Zhufeng Hou avatar avatar avatar

Forkers

yfzhang910 kgourgou xyuan krazykoder yipenggao krishnan120492 gvtheen ruher ecnuitaa xjhuster siu-ruitaowu

spparks's Issues

Spparks setting barrier and energy for defect diffusion

Hi, all

I have a question about how to set barriers in SPPARKS for running KMC for defect diffusion. It confuses me in the SPPARKS documentation that the identification of coordination number of participating sites? for example, the barrier command "barrier dstyle I J Q", if in a FCC structure and I have a vacancy at site 1 (256 sites in total), how should I set barriers for neighboring sites of vacancy? Also, should I specify the barriers for the other site? i.g., occupied sites excepts the neighboring sites of the vacancy? And, the command "ecoord" for setting energy for sites, is the same as barriers?

Thanks for any help

WJ

issues with running spparks

I was successful to build the executables spk_mpi and spk_serial

but when I run the test file in.potts with the command

mpirun -np 24 ./spk_mpi < in.potts in the potss direcectory I keep getting this error messge

k_mpi (No such file or directory)
[proxy:0:[email protected]] HYDU_create_process (../../../../src/pm/hydra/utils/launch/launch.c:74): execvp error on file ./spk_mpi (No such file or directory)
[proxy:0:[email protected]] HYDU_create_process (../../../../src/pm/hydra/utils/launch/launch.c:74): execvp error on file ./spk_mpi (No such file or directory)
[proxy:0:[email protected]] HYDU_create_process (../../../../src/pm/hydra/utils/launch/launch.c:74): execvp error on file ./spk_mpi (No such file or directory)
[proxy:0:[email protected]] HYDU_create_process (../../../../src/pm/hydra/utils/launch/launch.c:74): execvp error on file ./spk_mpi (No such file or directory)
[proxy:0:[email protected]] HYDU_create_process (../../../../src/pm/hydra/utils/launch/launch.c:74): execvp error on file ./spk_mpi (No such file or directory)
[proxy:0:[email protected]] HYDU_create_process (../../../../src/pm/hydra/utils/launch/launch.c:74): execvp error on file ./spk_mpi (No such file or directory)

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