git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6670 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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
+The person who created these files is Christian Trott at the
-CalTech (ajaramil@wag.caltech.edu).  Contact him directly if you have
+University of Technology Ilmenau, Germany
+(christian.trott@tu-ilmenau.de).  Contact him directly if you have
 questions.
 
---------------------------------------
+The USER-CUDA package provides acceleration of various LAMMPS pair
-
+styles, fix styles, compute styles, and long-range Coulombics via PPPM
-Andres Jaramillo-Botero
+on NVIDIA GPUs.
-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.
 
+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.