surfe.xmo

来自「一个很好的分子动力学程序」· XMO 代码 · 共 38 行

XMD (Version 2.5.29 Nov 27 2000)

Not using pthread library.
Not using asm("finit"); patch in thread routines.
#######################################################################
#                                                                     #
#  Example: Calculate the surface energy of a 100 surface in Ni at 0K #
#                                                                     #
#######################################################################
#                                                                     #
#                                                                     #
#  METHOD                                                             #
#                                                                     #
#  Compare the energy of a lattice with no surface (repeating         #
#  boundary conditions in three directions) with the energy of a      #
#  lattice with one surface (repeating boundaries in two              #
#  direction, a free surface in the other).  The difference in        #
#  energy will be due to the surface energy.  Divide the energy       #
#  difference by the surface area to get the surface energy.          #
#                                                                     #
#                                                                     #
#######################################################################
#
#
#  Read in NiAl potential
#
read ../niai.txt
ERROR:  Cannot open file ../niai.txt.

TIME INFORMATION
   Ending   Time: 03/19/2001   13:41:09
   Elapsed  Time: 0 min 00 sec

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