ERROR:Fix orient/fcc found self twice

Dear Steve:

  When using "fix orient/fcc" to calculate GB mobility ,i encountered some problems.Here is my script.

  ################################### Initiallize Simulation ##########################
  clear
  units metal
  dimension 3
  boundary p p p
  atom_style atomic
  atom_modify map array
   
  lattice fcc 4.05
  read_restart restart.atoms ### " restart.atoms" is a write_restart file from minimum GB energy
  pair_style eam/alloy
  pair_coeff * * Al99.eam.alloy Al Al
   
   neighbor 2.0 bin
   neigh_modify delay 10 check yes
############################### Induce boundary to move ##########################
                    
   reset_timestep 0
   fix 1 all orient/fcc 5 1 4.05 0.025 0.25 0.75 xi.vec chi.vec
   fix_modify 1 energy yes
   
   compute csym all centro/atom fcc
   compute eng all pe/atom
   compute eatoms all reduce sum c_eng
      
   thermo 50
   thermo_style custom step pe lx ly lz c_eatoms
   run 1000
       
   reset_timestep 0
   timestep 0.001
   dump 1 all custom 10 dump.boundary id type x y z c_csym c_eng
   write_restart dump.atoms

chi.vec (353 Bytes)

xi.vec (361 Bytes)

restart.atoms (21.2 KB)

Comments below.

Steve

Dear Steve:

When using "fix orient/fcc" to calculate GB mobility ,i encountered some problems.Here is my script.

################################### Initiallize Simulation ##########################
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array

lattice fcc 4.05
read_restart restart.atoms ### " restart.atoms" is a write_restart file from minimum GB energy
pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al Al

neighbor 2.0 bin
neigh_modify delay 10 check yes
############################### Induce boundary to move ##########################

reset_timestep 0
fix 1 all orient/fcc 5 1 4.05 0.025 0.25 0.75 xi.vec chi.vec
fix_modify 1 energy yes

compute csym all centro/atom fcc
compute eng all pe/atom
compute eatoms all reduce sum c_eng

thermo 50
thermo_style custom step pe lx ly lz c_eatoms
run 1000

reset_timestep 0
timestep 0.001
dump 1 all custom 10 dump.boundary id type x y z c_csym c_eng
write_restart dump.atoms
#########################################################################
Though the above script is wrong, i still want to know :
I. the reason for " ERROR:Fix orient/fcc found self twice " .

You shouldn't normally get this error. Is your system very small
or unusual in some other way? What do you mean
the script is wrong?

II. Should i use "fix nvt" command to control a specific temperature ?

You can but it could alter the forces that the fix is trying to apply.
Better to run fix nve until you are sure everything is stable
and working correctly.

III. How to control total time of "fix orient/fcc" command on all atoms ?

I don't know what this Q means.

Dear Steve:

Thanks for your response.

For question I:
the size of the simulation system is from calculation of GB energy, here is the region:
  Region box block 0 9.056075309 -54.33645185 54.33645185 0 4.05 units box,
  Is it too small ?
For question III:
I want to ask how to control the time of the "fix orient/fcc" force applied to atoms. As the paper mentioned, mobility is calculated from the slope of boundary position vs. time plot, so i need to know long the fix has run.

Sincerely,
L.Yang