formeam.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 FORMULA option with EAM potential model            #
#                                                                     #
#######################################################################
#    The FORMULA option allows you to build up a potential table      #
#  by specifying the actual formula for your function, rather         #
#  than entering a table of values.                                   #
#     This example also demonstrates the use of the POTENTIAL EVAL    #
#  command available with the EAM potential model.                    #
#                                                                     #
#######################################################################
#     The format of the potential command is                          #
#                                                                     #
#               POTENTIAL PAIR  type1 type2 ntable r0 rn  FORMULA     #
#               POTENTIAL DENS        type  ntable r0 rn  FORMULA     #
#               POTENTIAL EMBED       type  ntable r0 rn  FORMULA     #
#                                                                     #
#  where   type1  is the first  atom type of the pair potential       #
#          type2  is the second atom type of the pair potential       #
#          type   is the type for the embedding function or electron  #
#                 density.                                            #
#          ntable is the number of entries in the potential table     #
#          r0     is the radius corresponding to the table beginning  #
#          rn     is the radius corresponding to the table end        #
#                                                                     #
#######################################################################
#
#
#  Choose pair potential model
#
POTENTIAL SET EAM 2
#
#  Set parameters for "quartic" pair potential function
#
CALC Ro    = 1.67
CALC RC    = 3.40
CALC DEPTH = 1
#
#  Produce potential using formula for quartic potential
#
EUNIT erg
POTENTIAL FORMULA PAIR  1 2   100  0  3.40 
#
#  Evaluate resulting potential function
#
CALC r = 0
repeat 21
   POTENTIAL EVAL PAIR 1 2  0 r
   CALC r = r + 0.170
end
        7.193760e+00
        5.179615e+00
        3.530957e+00
        2.206384e+00
        1.166736e+00
        3.750890e-01
        -2.032430e-01
        -6.007080e-01
        -8.475166e-01
        -9.716420e-01
        -9.988179e-01
        -9.525419e-01
        -8.540727e-01
        -7.224323e-01
        -5.744040e-01
        -4.245332e-01
        -2.851282e-01
        -1.662590e-01
        -7.575747e-02
        -1.921909e-02
        -6.056074e-18

TIME INFORMATION
   Ending   Time: 03/19/2001   13:37:10
   Elapsed  Time: 0 min 00 sec

ERROR STATISTICS
   Number of Fatal Errors:               0
   Number of Unknown Command Errors:     0
   Number of Misc. Warnings:             0