Dear LAMMPS,
The following gives an error:
dump 2 all custom 100 dump.epair tag mol epair
I tried running this with only args tag and mol and that works. Has epair changed to something else?
(epair = per-atom pairwise energy)
thanks,
Joyce
Hi Joyce,
The following gives an error:
dump 2 all custom 100 dump.epair tag mol epair
I tried running this with only args tag and mol and that works. Has
epair changed to something else?
The epair keyword was introduced on November 10th, and your version might
be older than that. The LAMMPS update page says
"IMPORTANT NOTE: This patch changes the input script syntax for a couple of
the keywords used with the dump custom and thermo_style custom commands. I
changed the keyword names to make the two commands consistent. Thus, for
thermo_style custom, the eng keyword is changed to etotal. And for dump
custom, the eng keyword is changed to epair and there is a new keyword
etotal. Neither command now accepts the eng keyword since it is
insufficiently descriptive."
Hope this helps,
Lutz
Joyce,
The command hasn’t changed. Works fine for me in the script below. Do you have the latest version of LAMMPS?
Perhaps the command is not relevant in the context of your script. You may want to post your script.
Paul
3d Lennard-Jones melt
variable x index 20
variable y index 20
variable z index 20
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
dump 2 all custom 100 dump.epair tag epair
run 100