csi.xmo

一个很好的分子动力学程序

XMD (Version 2.5.29 Nov 27 2000)

Not using pthread library.
Not using asm("finit"); patch in thread routines.
#######################################################################
#                                                                     #
#  Example:  Using Tersoff's C-Si potential                           #
#                                                                     #
#######################################################################
#                                                                     #
#    This file gives an example of how to create a C-Si diamond       #
#  structure and how to load the Tersoff C-Si potential.  It reads    #
#  the potential information the file /cmd/CSi.pot.                   #
#                                                                     #
#    Note that the DTIME command, and the values for the constants    #
#  C, Si, MassC and MassSi are set in the /cmd/CSi.pot file.          #
#                                                                     #
#    This input file requires XMD version 2.2.1 or later              #
#                                                                     #
#######################################################################

#  Allocate space for particles.
allocate 1000 12000
WARNING:  Allocate command is now obsolete.

#  Switch on Tersoff C-Si potential
potential set tersoff

   Tersoff's Silicon-Carbon potential
   reference:
   "Modeling solid-state chemistry:  Interatomic potentials
   for multicomponent systems",
   J. Tersoff, Phys Rev. B 39 (8), 5566-5568 (15 March 1989)


#  Set up some useful constants for this potential
calc  C=1
calc  Si=2
calc  MassC=12.01
calc  MassSi=28.086
calc  A0=4.32
calc  DTIME=0.8e-15

#  Form diamond unit cell
box 2 2 2
particle  8
dup  1  1 0 0
dup  1  0 1 0
dup  1  0 0 1

#  Scale to the unit cell length of diamond CSi
scale 4.32

#  Set particle masses
select type C
***  NUMBER SELECTED 32
mass MassC
select type Si
***  NUMBER SELECTED 32
mass MassSi

#  Set simulation step size
dtime DTIME

#  Instruct XMD to save energy every CMD step in file csi.e
esave 1 csi.e

#  Initialize velocities to 1000K
itemp 1000

#  Set clamp off (adiabatic simulation)
clamp off

# Equilibrate particles for 500 step
cmd 500
***   Current step is 500

TIME INFORMATION
   Ending   Time: 03/19/2001   13:37:09
   Elapsed  Time: 0 min 01 sec

DYNAMICS STATISTICS
   Number of MD Steps:                 500
   Number of Neighbor Searchs:          46
   Time spent on MD steps:               1 (secs)
   Time spent on Neighbor Search:        0 (secs)

ERROR STATISTICS
   Number of Fatal Errors:               0
   Number of Unknown Command Errors:     0
   Number of Misc. Warnings:             1   <=======  !!!