diff --git a/src/USER-CUDA/README b/src/USER-CUDA/README index c1c2453ecc..c98ef03271 100644 --- a/src/USER-CUDA/README +++ b/src/USER-CUDA/README @@ -1,80 +1,16 @@ The files in this directory are a user-contributed package for LAMMPS. -The person who created these files is Andres Jaramillo-Botero at -CalTech (ajaramil@wag.caltech.edu). Contact him directly if you have +The person who created these files is Christian Trott at the +University of Technology Ilmenau, Germany +(christian.trott@tu-ilmenau.de). Contact him directly if you have questions. --------------------------------------- - -Andres Jaramillo-Botero -California Institute of Technology (Caltech) -Chemistry and Chemical Engineering, 139-74 -1200 E. California Blvd., Pasadena, CA 91125 -Phone: (626) 395-3591 -e-mail: ajaramil@wag.caltech.edu - -Co-Authors: -Julius Su (jsu@wag.caltech.edu) -William A. Goddard III (wag@wag.caltech.edu) - -PACKAGE DESCRIPTION: - -Contains a LAMMPS implementation of the electron Force Field (eFF) -currently under development at Caltech, as described in -A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III, JCC, -2010. The eFF potential was first introduced by Su and Goddard, in -2007. - -eFF can be viewed as an approximation to QM wave packet dynamics and -Fermionic molecular dynamics, combining the ability of electronic -structure methods to describe atomic structure, bonding, and chemistry -in materials, and of plasma methods to describe nonequilibrium -dynamics of large systems with a large number of highly excited -electrons. We classify it as a mixed QM-classical approach rather than -a conventional force field method, which introduces QM-based terms (a -spin-dependent repulsion term to account for the Pauli exclusion -principle and the electron wavefunction kinetic energy associated with -the Heisenberg principle) that reduce, along with classical -electrostatic terms between nuclei and electrons, to the sum of a set -of effective pairwise potentials. This makes eFF uniquely suited to -simulate materials over a wide range of temperatures and pressures -where electronically excited and ionized states of matter can occur -and coexist. - -The necessary customizations to the LAMMPS core are in place to -enable the correct handling of explicit electron properties during -minimization and dynamics. - -INSTALLATION: - -via a normal LAMMPS package installation: make yes-user-eff - -OTHERS FILES INCLUDED: - -User examples are under examples/USER/eff -eFF tools are under tools/eff - -ACKNOWLEDGMENTS: - -Thanks to Steve Plimpton and Aidan Thompson for their input on the -LAMMPS architecture and for their help in customizing some of the -required LAMMPS core modules. - -Version 01/2010: Special thanks to: -- Hai Xiao (Caltech) for reviewing the fixed-core implementation and - providing useful insights to improve it, and for his work on the effective core pseudopotential. -- Vaclav Cvicek (Caltech) for thoroughly revising the units, for finding a bug in the - fix_langevin_eff radial scaling factors, and for suggesting changes to clean-up the code. -- Patrick Theofanis (Caltech) for providing an optimized set of parameters for the Si ECP - (default) and for providing basic cases. -- Qi An (Caltech) for providing feedback on usage, application cases, and testing. - -VERSION NOTES: -01/2010: Added support for fixed-core and effective core pseudopotentials [ECP] -(useful for C, Al, Si, O and other elements). Cleaned up the code to make it -easier to maintain, revised support for real units, upgraded post-processing -and visualization tools, added support for "compute pair eff" to allow thermo -prints with the different eFF energy components (eke, epauli, ecoul and errestrain), -fixed radial scaling factors in the eff langevin thermostat. +The USER-CUDA package provides acceleration of various LAMMPS pair +styles, fix styles, compute styles, and long-range Coulombics via PPPM +on NVIDIA GPUs. +It's use is documented in this file: +lammps/doc/Section_accelerate.html +Examples input scripts that use the USER-CUDA package are provided in +lammps/examples/USER/cuda.