(no subject)

Hi All.

First of all , i would like to apologise u all for being naive, Specially Mr.Steve, Mr. Carlos, Mr. Axel… I didnt noe the wherezbouts of these all Sir. I am posting my i/p script again, infact complete… :slight_smile:

******To find Critical Resolved Shear Stress for pure Cu with one edge dislocation

I am defining the atom coordinates, and input them to LAMMPS, and performing energy minimization. What i see is that the simulation box is continously increasing in size when i am using fix 1 all box/relax iso 0.0 command, while the atoms seem to be where they are. Can someone help please…??? I am attaching the i/p file.

units		metal
boundary	p p p

atom_style	atomic

lattice	        fcc 3.615 orient x 1 1 0 orient y -1 1 1 orient z 1 -1 2

###53100 atoms
	###1 atom types

###-36	241	 xlo xhi
###-55	222	 ylo yhi
###-37	71	 zlo zhi

read_data    data.edgedislocation

pair_style      eam

pair_coeff      Cu_u3.eam

region       lower block INF INF INF -45 INF INF units box

region       upper block INF INF  212  INF INF INF units box 
region       left block  INF -26 INF INF INF INF INF units box
region       right block 231 INF INF INF INF INF  units box  

group        boundary union lower upper left right

group        mobile subtract all boundary

compute         2 all centro/atom fcc

dump            2 all cfg 1000 edge.* id type xs ys zs c_2
thermo          100
thermo_style    custom step  temp pe etotal press vol atoms lx ly lz

min_style      cg

fix           1 all box/relax   iso 0.0
fix            2 boundary setforce 0.0 0.0 0.0

minimize        1e-5 1e-5 10000 10000

This is by no means "complete". A complete post is one that contains
*ALL* necessary input files and information, including the input
script, data file, information on force field and LAMMPS version. All
you have provided is the first. Since no one can run this input
script without the "data.edgedislocation", it is not complete.