mc.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.
#######################################################################
#                                                           15 Jun 99 #
#                                                                     #
#  Example:  Simple MC command example                                #
#                                                                     #
#######################################################################
#                                                                     #
#    The MC command performs the Metropolis algorithm on the atomic   #
#  configuration - displacing atoms at random according to the step   #
#  size given by the SIZE command, and then accepting or rejecting    #
#  that step according to the change in energy and the assigned       #
#  temperature.                                                       #
#                                                                     #
#  In this example we start with a perfect FCC Ni lattice, displace   #
#  the atoms using MC for 1000 steps so that they are no longer at    #
#  their perfect lattice positions, then use teh moecular dynamics    #
#  QUENCH command to relax the atoms back toward their perfect        #
#  positions.                                                         #
#                                                                     #
#######################################################################
#     The format of the MC command is                                 #
#                                                                     #
#         MC  nstep temp                                              #
#                                                                     #
#  where   nstep       is the number of MC steps to perform           #
#          temp        is the temperature of the algorithm            #
#                                                                     #
#  also needed is the SIZE command..                                  #
#                                                                     #
#         SIZE size                                                   #
#                                                                     #
#  where  size         is the Metropolis step size  (angstroms)       #
#                                                                     #
#######################################################################

read ../nial.txt
box 8 8 8
fill particle 4
fill go
***   Number new particles  2048
scale 3.52
write energy
EPOT  -7.136969522e-12
write cor mc.cor
#
#  Do Metropolis for 1000 steps at 800 K
#
size 1e-3
mc 1000 800
Number of Metropolis steps performed 1000.
Number of Metropolis steps accepted  835 (  0.83).
Estimated correlation length: 164.866086
write energy
EPOT  -7.129756173e-12
write cor +mc.cor
#
#  Set mass for following Quench
#  (You don't need to set the mass for MC command)
#
select all
***  NUMBER SELECTED 2048
# note - MASS1 is set in the  nial.txt  file
mass MASS1
#
#  Quench resulting configuration
#
dtime 3e-15
quench 1000
***   Current step is 2000
write energy
EPOT  -7.136969522e-12
write cor +mc.cor

TIME INFORMATION
   Ending   Time: 03/19/2001   13:40:33
   Elapsed  Time: 3 min 23 sec

DYNAMICS STATISTICS
   Number of MD Steps:                1000
   Number of Neighbor Searchs:           1
   Time spent on MD steps:             132 (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:             0