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[lammps-users] problem for using fix nve & fix aveforce
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[lammps-users] problem for using fix nve & fix aveforce


From: Rouhollah Mirzaamiri <r.mirzaamiri@...24...>
Date: Wed, 28 Jun 2017 14:00:51 +0900

​Dear lammps developers,
In my simulation I need to use fix nve & fix aveforce for a group but this results in explosion of group and atom lost error.
Following is the concise form of the script showing the problem. ​
What is wrong with in the script?
Regards.
Rouhollah,

units metal
dimension 3
boundary p p s  
atom_style atomic
variable runstep_relax equal 10000
variable TIMESTEP equal 0.002 
variable lat_block equal 5.431 #Si
lattice diamond ${lat_block}  
region s_box block 0 10 0 5 0 10
create_box 1 s_box  
region UP block 0 10 0 5 3 8 
create_atoms 1 region UP
pair_style tersoff 
pair_coeff *   * SiC.tersoff Si
mass 1 28.0855 ## Si
compute new all temp
velocity all create 300 577625 temp new

fix 1 all nve 
fix 2 all aveforce 0.0 0.0 0.0

thermo 500
thermo_modify temp new
dump 10 all image  1000 image.*.jpg type type &
zoom 1.6 size 1024 768  adiam 1.5  axes yes 0.05 0.05 view 90 -90
timestep ${TIMESTEP} 
run ${runstep_relax}