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#4 compute ackland/atom?

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nobody
None
5
2008-03-18
2008-03-18
Anonymous
No

The following error happens in the script:

compute rede ouro coord/atom 2.6
compute rede1 ouro ackland/atom
ERROR: Invalid compute style

Error compute ackland/atom.

script:

clear
# inicialização
echo both
# 3d Au
units metal
dimension 3
boundary p p p
atom_style atomic
pair_style eam/fs/opt

# Atom Definition

atom_modify map array
lattice bcc 2.87
region box block -3.0 3.0 -3.0 3.0 -3.0 3.0
create_box 1 box
region ouro block -2.0 2.0 -2.0 2.0 -2.0 2.0
create_atoms 1 box
mass 1 55.845
group ouro region ouro

# Settings

timestep 0.002
pair_coeff * * Fe_mm.eam.fs Fe
fix ouro all nvt 100.0 100.0 0.002 drag 0.2
compute rede ouro coord/atom 2.6
compute rede1 ouro ackland/atom
dump rede ouro custom 100 rede.atom c_rede
dump rede1 ouro custom 100 rede.atom1 c_rede1
thermo 100
#Run
run 40000

email zennersilva@gmail.com

Discussion

  • compute ackland/atom?

     
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  • Steve Plimpton
    Steve Plimpton
    2009-03-23

    If your LAMMPS problem/question is still current, please post your
    message to the LAMMPS mailing list (also on SourceForge), not to the
    SourceForge "bug tracker". None of the LAMMPS developers read the bug
    tracker, only the mailing list.

    Info on the LAMMPS mailing list is available on this page:

    lammps.sandia.gov/mail.html

    Thanks,
    Steve