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[lammps-users] Lammps read data and the data file
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[lammps-users] Lammps read data and the data file


From: melika_ bm85 <melika_bm85@...16...>
Date: Mon, 21 Aug 2017 15:34:02 +0000 (UTC)

Dear Lammps users,
I want to use my own trajectory that I have created in lammps via the read_data command. I do it and my code suns with no problem but when I look at the trajectory dump file at step 0 after the run, I see that the atoms are not placed according to the data file I have given lammps as the initial trajectory. It seems to be placing atoms in the simulation box by default. Here is my lammps code and I have also attached the trajectory file that I am using as input for the read_data command. I would really appreciate any help. I cannot figure out what my problem is.
my code:
units metal
dimension 3
boundary p p p
atom_style atomic
lattice fcc 4.08
read_data ref-spatial-traj-1300K.in
pair_style eam
pair_coeff * * auu6.txt
neighbor 0.3 bin
neigh_modify delay 5
compute csym all centro/atom fcc 
compute peratom all pe/atom 
reset_timestep 0
thermo 1000
timestep 0.001
thermo_style custom step temp pe lx ly lz press pxx pyy pzz 
min_style cg
minimize 1e-15 1e-15 10000 100000
reset_timestep 0
velocity all create 1300 4928459 mom yes rot yes dist gaussian
fix 1 all npt temp 1300 1300 1 tri 1 1 10 drag 1
dump trajectory all xyz 5000 dump.xyz
dump 1 all custom 250 dump.tensile.atom id type xs ys zs 
run 200000
unfix 1
fix 2 all nvt temp 1300 1300 1 drag 1
compute myRDF all rdf 1000
fix radi all ave/time 1 10000 10000 c_myRDF[*] file tmp.rdf mode vector
run 200000

Attachment: ref-spatial-traj-1300K.in
Description: Binary data