Dear all
Please tell me what’s wrong with this problem, it is giving lost atom 10976 current 7422,i have tried every thing like, thermo_modify lost ignore tried dt **small to large,changed velocity ,**but got same, lost atom T will be 750 only dont have to change this value.
Please put valuable suggestion,
Thanks in advance
Sample LAMMPS input script for viscosity of Glassy CuZr alloy
variable T equal 750
variable V equal vol
variable dt equal 0.01
variable p equal 2 # correlation length
variable s equal 50 # sample interval
variable d equal $p*$s # dump interval
convert from LAMMPS real units to SI
variable kB equal 1.3806504e-23 # [J/K/ Boltzmann
variable atm2Pa equal 101325.0
variable A2m equal 1.0e-10
variable ps2s equal 1.0e-12
variable convert equal {atm2Pa}*{atm2Pa}{ps2s}*{A2m}{A2m}*{A2m}
setup problem
units metal
echo both
atom_style atomic
dimension 3
boundary p p p
region box block 0 50 0 50 0 50 units box
create_box 2 box
lattice fcc 3.61 orient x 10 0 0 orient y 0 10 0 orient z 0 0 10
region cu block 0 50 0 50 0 50 units box
create_atoms 1 region cu units box
set region cu type/fraction 2 0.5 12393
pair_style eam/fs
pair_coeff * * …/…/…/…/…/potentials/CuZr_mm.eam.fs Cu Zr
run_style verlet
timestep ${dt}
thermo $d
thermo_style custom step temp pe etotal press vol
equilibration and thermalization
velocity all create $T 102486 mom yes rot yes dist gaussian
fix NVT all nvt temp $T $T 10 drag 0.2
run 8000
viscosity calculation, switch to NVE if desired
#unfix NVT
#fix NVE all nve
reset_timestep 0
variable pxy equal pxy
variable pxz equal pxz
variable pyz equal pyz
fix SS all ave/correlate $s $p $d &
v_pxy v_pxz v_pyz type auto file Cu5Zr5.dat ave running
variable scale equal {convert}/({kB}$T)$V*s*{dt}
variable v11 equal trap(f_SS[3]){scale}
variable v22 equal trap(f_SS[4])*{scale}
variable v33 equal trap(f_SS[5])${scale}
thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
run 100000
variable v equal (v_v11+v_v22+v_v33)/3.0
variable ndens equal count(all)/vol
print “average viscosity: $v [Pa.s/ @ T K, {ndens} /A^3”
Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India