Dear all:
I am trying to apply a single step pure shear strain to a binary Lennard-Jones glass and then do CG energy minimization on it. However, I found dump_modify errors and I don’t know why. If I delete the bolded line (dump_modify…), the code will work! My LAMMPS version is lammps-10Aug15.
Best,
Meng
Code:
units lj
atom_style atomic
boundary p p p
read_data config.dat
mass 1 1.0
mass 2 1.0
pair_style lj/sf 2.5 # Define Interactive Potential
pair_coeff 1 1 1.0 1.0 2.5 # Define L-J parameters: atom atom epsilon sigma cutoff
pair_coeff 1 2 1.5 0.80 2.0 # Be very CAREFUL!!!The cutoff = rc * sigma
pair_coeff 2 2 0.5 0.88 2.2
dump 1 all xyz 1 movie.xyz
dump_modify 1 format line "%d %g %g %g"
thermo 1
thermo_style custom step temp epair press vol
thermo_modify format float “%20.15g”
min_style cg
minimize 0 1.0e-10 1000 100000
fix 1 all deform 1 z scale 1.00010000500016667 y scale 0.99990000499983334
run 1
unfix 1
min_style cg
minimize 1.0e-10 1.0e-10 1000 100000
Error:
ERROR: Illegal dump_modify command (…/dump.cpp:868)
Dear all:
I am trying to apply a single step pure shear strain to a binary
Lennard-Jones glass and then do CG energy minimization on it. However, I
found dump_modify errors and I don’t know why. If I delete the bolded line
(dump_modify...), the code will work! My LAMMPS version is lammps-10Aug15.
please always compare with the manual for your specific LAMMPS version.
the syntax below works for the current version of LAMMPS, which is also
what is shown online at lammps.sandia.gov.
as far as i can tell, the syntax for the dump_modify format command was
changed in august 2016.
axel.
BTW: the first conversion specifier should be "%s" instead of "%d". the
first column in xyz format is always a string.
Hi, Axel:
Thanks for the reply. Changing “%d” to “%s” did not fix the problem. As you pointed out, this could be due to the version of LAMMPS. I’ll update to the newest version and try again.
Best,
Meng
Hi, Axel:
Thanks for the reply. Changing “%d” to “%s” did not fix the problem.
of course not. that will only matter when you use the correct syntax for
dump_modify format.
As you pointed out, this could be due to the version of LAMMPS. I’ll
update to the newest version and try again.
i am certain that it is due to the different syntax between different
LAMMPS versions.
btw: "%s %g %g %g" is the default setting for dump xyz.
axel.