RSICC CODE PACKAGE PSR-137
1. NAME AND TITLE
MARLOWE: Computer Simulation of Atomic Collisions in Crystalline Solids (Version 15b).
Oak Ridge National Laboratory, Oak Ridge, Tennessee.
3. CODING LANGUAGE AND COMPUTER
Fortran 90 and C; UNIX and Linux systems; Windows 95/98/ME/NT/2000/XP , Mac OS X (Darwin) (P00137MNYCP08).
4. NATURE OF PROBLEM SOLVED
The MARLOWE program simulates atomic collisions in crystalline targets using the binary collision approximation. It follows out the consequences of launching an energetic atomic projectile, from either an external beam or an interior site, into a target. The targets may have many material regions, each with its own arbitrary (triclinic) crystal structure and with many kinds of atoms. The program follows the slowing-down of the primary particle and, if desired, that of all target particles which are displaced from their lattice sites, until they either leave the target or fall below a selected low kinetic energy. All cascades may be initiated in undamaged material or damage may be accumulated from one cascade to another; cascades may be run in groups of a selected size. The User's Guide contains a detailed listing of changes in Version 15 and a summary of changes in earlier versions.
Version 15b of MARLOWE, dated 5 December 2002, includes some error corrections for the previous release. The new package includes Version 3 of TABULA, a program which uses MARLOWE interatomic potential energy functions to tabulate the classical elastic scattering integrals and related data.
News about Marlowe will be posted on the developer's website from time-to-time http://www.ssd.ornl.gov/Programs/Marlowe/Marlowe.htm.
5. METHOD OF SOLUTION
The particle trajectories are constructed as series of binary encounters between the projectiles and the initially stationary target atoms. Elastic scattering is governed by one of several interatomic potentials. The interactions which bind atoms into crystals are modelled by including binding energies between atoms and their original lattice sites as well as binding to the entire crystal. Inelastic (electron excitation) effects are included in a low-energy (< ~25 keV/amu) approximation.
Provision is made for users to supply alternative interatomic potential functions, inelastic energy-loss functions, initialization procedures, and analysis procedures. The program is documented in a detailed User's Guide in HTML format, as well as in the scientific literature.
6. RESTRICTIONS OR LIMITATIONS
As distributed, MARLOWE and TABULA are limited to five chemically distinct kinds of atoms. MARLOWE is limited to 32767 displaced atoms in a single cascade. These and most other program limits are readily altered, depending on the problem requirements and the machine size available.
7. TYPICAL RUNNING TIME
MARLOWE running times depend very strongly on the problem studied, but can range from a few minutes to many hours, depending on the initial projectile mass and kinetic energy, whether or not full cascades are generated, the masses of the target atoms, and the number of cascades generated. TABULA running times are very short, typically a few seconds. A set of 21 test problems is supplied and requires less than three minutes on a 166MHz Pentium PC.
8. COMPUTER HARDWARE REQUIREMENTS
The current versions of MARLOWE, TABULA, and MPP can be run on UNIX and UNIX-like systems, including IBM RS/6000 AIX, DEC Alpha Digital Unix, Sun SunOS5, Mac OS X (Darwin) and Pentiums under Linux and Windows systems. They can easily be adapted to other operating systems as long as a suitable Fortran compiler is available.
9. COMPUTER SOFTWARE REQUIREMENTS
MARLOWE and TABULA are designed to be highly portable. The programs are written in Fortran 77, fully compatible with the Fortran 90 standard, and have been used for many years on many different computers. The codes run under UNIX , Linux, Windows 95/98/ME/NT/2000/XP, and Mac OS X 10.2 (Darwin 6.0). systems. Some procedures written in C are included in the Unix version. Compilers are required on all computers. No executables are included. The GNU f77 compiler can be used on most systems. Marlowe15B was tested at RSICC on the following systems:
Micron P3 650 mHz running Windows 2000 with GNU77 2;
Dell PowerEdge 2300 running Redhat Linux Version 7.0 with GNU77 2.96;
IBM 44P 270 running AIX 4.3.3 with XLF 7.1;
IBM 43P-260 running AIX 4.3.3 with XLF 6.1;
SUN UltraSparc 60 running SunOS 5.6 with GNU77 5.23.
M. T. Robinson, "MARLOWE Binary Collision Cascade Simulation Program, Version 15b, A Guide for Users" (December 5, 2002).
M. T. Robinson, "Computer Simulation Studies of High-Energy Collision Cascades," Phys. Rev. B, 67, 396-400 (1992).
M. T. Robinson, "The Temporal Development of Collision Cascades in the Binary-Collision Approximation," Nucl. Instrum. Methods in Phys. Rev. B48, 408-413 (1990).
M. T. Robinson, "Slowing-Down Time of Energetic Atomic in Solids," Phys. Rev. B, 40, 16, 10717-10726 (1989).
11. CONTENTS OF CODE PACKAGE
The package is distributed on SS/Mode CD-R disk containing the source, scripts, test problems, and documentation files. No executables are included in this package.
The MARLOWE distribution is available in a GNU compressed tar file intended for UNIX environments and a self-extracting, compressed Windows file. An accompanying file, HowTo15b.txt, provides brief installation instructions and other information.
12. DATE OF ABSTRACT
March 1984; updated September 1986, November 1988, June 1989; February 1991, June 1992, February 1995, October 1996, January 1997, April 1998, July 2000, November 2001, June 2002, March 2003.
KEYWORDS: DISPLACEMENT CROSS SECTIONS; RADIATION DAMAGE; WORKSTATION; MICROCOMPUTER