Hi all,
I am using lammps for MD simulations, and when I want to compute stress/tally, lammps shows me an error that " compute stress/tally used with incompatible pair stayle" and my pair style is eam. I was wondering if you could please help me to find an approach to solve this problem.
Thanks,
Elham
#set dimension and boundry condition
dimension 3
boundary p p p
#set units type,atom type and neigborhood
units metal
atom_style atomic
##neigh_modify every 1
#create big box
lattice fcc 3.52
region big sphere 0.0 0.0 0.0 100.0 units lattice
create_box 1 big
#create main atoms
region eli sphere 0.0 0.0 0.0 25.0 side in
create_atoms 1 region eli
group e1 region eli
#create second atoms
region hap sphere 50.5 0.0 0.0 25.0 side in
create_atoms 1 region hap
group e2 region hap
#create third atoms
region cap sphere 25.0 50.0 0.0 25.0 side in
create_atoms 1 region cap
group e3 region cap
#add all the nanoparticles
group all union e1 e2 e3
#set the mass of atoms
mass 1 58.69
##mass 2 58.69
##mass 3 58.69
#set the velocity of atoms
velocity all create 1000 4928459 rot yes mom yes
#define the eam
pair_style eam
pair_coeff * * Ni_u3.eam
##pair_coeff 1 1 0.7 2.517 ##For LJ
#Specify build neighborlist, use cutoff+0.3 A
neighbor 2 bin
#Frequency to rebuild neighborlist
neigh_modify every 1 delay 0 check yes
fix pip all nvt temp 1000 1000 0.005
minimize 1.0e-6 1.0e-8 1000 1000
#set timestep
timestep 0.0005 #0.5 femtosecond
compute nan all stress/tally all
#specify values to show in run
thermo 1000
thermo_style custom step temp pe ke etotal
dump Nidump all atom 1000 nano-3sphere-temp1400.dump
dump Ni all local c_nan 1000 nano1-sphere-temp1400.stress
###dump 1 all custom 1 sphere11_temp1000.txt id type x y z
#specify the method of calculation
run 60000