regarding simulation

nikhilesh_jaladi · May 2, 2018, 9:29am

i took the advises given for my code. i have changed the units to metal. now i am just trying to simulate gold particles at the start and end of my channel. i am getting the following error. for some reason th eam file is not detected can anyone help me with the error.

below is the reference and error

this the code
clear
log data.85K_heating.log
units metal
boundary p p p
atom_style atomic
region box block 0 150 0 6 0 6
create_box 1 box
region 1 block 0 1 0 6 0 6
region 2 block 149 150 0 6 0 6

Create Au atoms

lattice fcc 4.08
create_atoms 1 region 1
create_atoms 1 region 2
mass 1 196.966
pair_style eam
pair_coeff * * Au_u3.eam
velocity all create 85.0 1 dist gaussian
neighbor 2.5 bin
neigh_modify every 2 delay 10
fix 1 all npt temp 85.0 85.0 25.0 iso 20.0 20.0 100000.0
minimize 1.0e-4 1.0e-6 1000 10000
timestep 5
run_style verlet
thermo 500
dump 85Kheat all custom 5000 heating_sim_85K.dim.*lammpstrj x y z
thermo_style custom step pe press temp vol ke etotal density
run 100000

akohlmey · May 2, 2018, 7:22pm

Well, did you put the potential file where LAMMPS looks for it?

nikhilesh_jaladi · May 2, 2018, 10:10pm

Yes, I did.

akohlmey · May 2, 2018, 10:20pm

Yes, I did.

prove it!
what i see in your screenshot tells a different story.

axel.

nikhilesh_jaladi · May 3, 2018, 10:14am

i have placed th eam file where i have saved the code

it still gives me the same error.

akohlmey · May 3, 2018, 12:04pm

yes, because all paths are considered relative to the working directory of the executable unless they start with a / and then have to be a full path.
in your first screenshot you were launching LAMMPS in your home directory, and that is not where you put your input or the potential file.
now, when launching LAMMPS, you did pass the relative path to the input file, but inside the input file, there is no path, so LAMMPS will try too find the EAM file in the current folder (or in the folder pointed to by the LAMMPS_POTENTIALS environment variable).

anyway, it is considered good practice to launch LAMMPS in the same folder, where you place your input deck. if you do this, the error message will magically go away.

axel.