[lammps-users] Error message: Illegal create_atoms command

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1

Hi,

I am trying to equilibrate a core of Ag atoms first in the first run (using
metal units) and then introducing a few Cu atoms at specified coordinates and
asking LAMMPS to do a second run.

But I am getting an error message after the first set of run is successfully
over and the second run is about to begin:

ERROR: Illegal create_atoms command

I have given part of my input file below. Could you please check what mistake
I might be doing while creating atoms of type 2 or setting their velocities. I
have omitted part of my input for 1st run part, but given the full part of the
second run. NOTE: I am running LAMMPS with this input file in one go.

units metal
boundary p p p
processors 1 1 1
......
...... (ommitted lines)
dump 1 all custom 1000 ./run_13/dump_multi_13_*_.out tag type x y z
timestep 0.001
run 5000000

create_atoms 2 single 13.00 7.00 7.00
set atom 442 vx -.003000 vy 0.000000 vz 0.000000

create_atoms 2 single 12.20 10.00 7.00
set atom 443 vx -.002598 vy -.001500 vz 0.000000

create_atoms 2 single 10.00 12.20 7.00
set atom 444 vx -.001500 vy -.002598 vz 0.000000

group copper type 2

fix 4 all rdf 100 ./run12_13/rdf_13.out 100 1 2

run 5000000

Your help would be very much appreciated.

Thanks very much.
Sourav

2

Hi Sourav,
I see nothing wrong with the command, but note that in the patches pages says that on Jun 22
"The syntax of the create_atoms command was changed. "
so you may be using the new syntax with and older lammps version. I would check that.
vale

3

Hi Valeria.

Thanks very much for your suggestion.

I am using 12 Feb 2007 version. I will try upgrading the version.

Thanks,
Sourav

Hi Sourav,
I see nothing wrong with the command, but note that in the patches
pages says that on Jun 22
"The syntax of the create_atoms command was changed. "
so you may be using the new syntax with and older lammps version. I
would check that.
vale

______________________________

Valeria Molinero
Assistant Professor of Chemistry
University of Utah
315 South 1400 East Rm 2020
Salt Lake City, UT 84112-0850
on campus: 324 INSCC
(801) 585-9618; fax (801)-581-4353
[email protected]...

> Hi,
>
> I am trying to equilibrate a core of Ag atoms first in the first
> run (using
> metal units) and then introducing a few Cu atoms at specified
> coordinates and
> asking LAMMPS to do a second run.
>
> But I am getting an error message after the first set of run is
> successfully
> over and the second run is about to begin:
>
> ERROR: Illegal create_atoms command
>
> I have given part of my input file below. Could you please check
> what mistake
> I might be doing while creating atoms of type 2 or setting their
> velocities. I
> have omitted part of my input for 1st run part, but given the full
> part of the
> second run. NOTE: I am running LAMMPS with this input file in one go.
>
> units metal
> boundary p p p
> processors 1 1 1
> ......
> ...... (ommitted lines)
> dump 1 all custom 1000 ./run_13/dump_multi_13_*_.out tag

type x y z

4

Other than insuring the initial box you created allowed for
2 atom types, your syntax is OK.

Steve