Dear Steve,
Using the following input file, I get an error while using compute ke/atom, variable and fix ave_spatial commands. Some Lammps users have suggested their code using the same set of commands has worked, but it gives me an error: empty brackets, when I used the example posted in the listserv. The Dec-21-2009 version of Lammps was used.
However, the code works when used with July-14th version of lammps.
Thanks
Ganesh
######################################################
Example from listserv:
units metal
boundary p p p
lattice fcc 5.39
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
mass 1 39.948
timestep 0.002
replicate 2 1 1
pair_style lj/cut 13.0
pair_coeff 1 1 0.010324 3.405
thermo 1
velocity all create 90.0 87287
compute ke all ke/atom
variable temp atom c_ke[]/(1.58.67e-5)
fix 3 all ave/spatial 1 9 10 x lower 1.0 v_temp units
lattice file tmp.profile
fix NVE all nve
restart 10 rstrt_1 rstrt_2
run 100
#########################################*
Output:
Step Temp E_pair E_mol TotEng Press
0 90 -0.68283072 0 -0.60139683 -1407.71
1 89.979487 -0.68281216 0 -0.60139683 -1407.2306
ERROR: Empty brackets in input command
|
That is b/c the latest version of LAMMPS does not
use the empty bracket notation. They are not needed,
so they were dropped. The on-line manual, as well as
the doc pages in the later version you downloaded, should
reflect this.
Steve