Hi all,
I am getting an illegal NEB command error message even when its in the correct format. Please find below my lammps input script and the initial and final configurations attached. Any help would be appreciated…
Input Script:
Name of the script - Example
units metal
atom_style atomic
boundary p p p
#--------Reading Configuration----------
read_data configforrunwithoutOatoms.txt
#–Masses–##
mass 1 28.0855
mass 2 15.9994
#------interaction coefficients e,sigma,cutouff----------
pair_style tersoff
pair_coeff * * SiO.tersoff Si O
#initial minimization to relax surface
#minimize 1.0e-6 1.0e-4 1000 10000
#reset_timestep 0
group moving id <> 1 408
group adatom id == 408
group fixed id <> 409 965
#----initial velocity-----
timestep 0.0005
neighbor 0.7 bin
neigh_modify every 1 delay 0 check yes
fix 1 moving neb 1.0
fix 2 fixed setforce 0.0 0.0 0.0
#------output files-------------------------------
thermo_style custom step pe etotal
thermo 1
variable u uloop 5
dump 1 moving atom 10 dump.moving.$u
dump 2 all atom 10 dump.all.$u
min_style quickmin
neb 1.0e-5 1.0e-3 1000 1000 1 coords.final Error: Illegal NEB command.
Regards,
Saketh.
configforrunwithoutOatoms.txt (28.9 KB)
coords.final (11.3 KB)
Hi all,
I am getting an illegal NEB command error message even when its in the correct format. Please find below my lammps input script and the initial and final configurations attached. Any help would be appreciated…
Input Script:
Name of the script - Example
units metal
atom_style atomic
boundary p p p
#--------Reading Configuration----------
read_data configforrunwithoutOatoms.txt
#–Masses–##
mass 1 28.0855
mass 2 15.9994
#------interaction coefficients e,sigma,cutouff----------
pair_style tersoff
pair_coeff * * SiO.tersoff Si O
#initial minimization to relax surface
#minimize 1.0e-6 1.0e-4 1000 10000
#reset_timestep 0
group moving id <> 1 408
group adatom id == 408
group fixed id <> 409 965
#----initial velocity-----
timestep 0.0005
neighbor 0.7 bin
neigh_modify every 1 delay 0 check yes
fix 1 moving neb 1.0
fix 2 fixed setforce 0.0 0.0 0.0
#------output files-------------------------------
thermo_style custom step pe etotal
thermo 1
variable u uloop 5
dump 1 moving atom 10 dump.moving.$u
dump 2 all atom 10 dump.all.$u
min_style quickmin
neb 1.0e-5 1.0e-3 1000 1000 1 coords.final Error: Illegal NEB command.
Regards,
Saketh.
------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2
_______________________________________________ lammps-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/lammps-users
configforrunwithoutOatoms.txt (28.9 KB)
coords.final (11.3 KB)
Hi all,
I am getting an illegal NEB command error message even when its in the
correct format. Please find below my lammps input script and the initial and
final configurations attached. Any help would be appreciated..
is your LAMMPS version up-to-date? it doesn't look like it
i don't get this error message, however, there are two
unrelated errors in your input:
1) you didn't disable atom sorting
2) you didn't tell LAMMPS to create an atom map
both are explained in the neb command documentation.
cheers,
axel.
Dr.Kohlmeyer,
Thanks for the reply. I updated the lammps version,disabled atom sorting. I get an error Cannot use neb with a single replica. I tried running the simulation with 1 node, 2 processors and 1 node, 1processor but get the same error.
Regards,
Saketh.
Dr.Kohlmeyer,
Thanks for the reply. I updated the lammps version,disabled atom sorting. I
get an error Cannot use neb with a single replica. I tried running the
simulation with 1 node, 2 processors and 1 node, 1processor but get the same
error.
yes. of course. that is what the error message tells you.
please re-read the documentation about the -partition flag.
axel.