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[lammps-users] Fix adapt with eam/fs
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[lammps-users] Fix adapt with eam/fs


From: pmoreira@...527...
Date: Fri, 24 Nov 2017 14:19:26 -0200


 Dear,

I am trying to run LAMMPS using fix_adapt applied to the pair eam/fs. However, I have obtained the following returning:

ERROR: Fix adapt pair style param not supported (../fix_adapt.cpp:309)

As much as I understood, the message says this specific parameter is not programmed into the corresponding pair style. However, the Lammps documentations show the opposite (http://lammps.sandia.gov/doc/fix_adapt.html).

Can anyone appoint what have I done wrong? My input is below.

Pedro Moreira

##########

#--------------------------- General Variables -------------------------------
# Simulation variables
variable        T       equal 273.15         # Simulation temperature (K).

# Time variables (ps).
variable        dt      equal 1.0            # Timestep in fs.
variable        Tdamp   equal 0.1     # Temperature damp parameteri.

# ---------- Initialize Simulation ---------------------

units           metal
boundary        p p p
atom_style      atomic

# ---------- Create Atoms ---------------------

## define crystal structure and lattice constant a0;
## define direction vectors, i.e., set x=[100], y=[010], z=[001] and origin point.

lattice          bcc 2.8665 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 &
                 origin 0.1 0.1 0.1
region           box block 0 18 0 18 0 18
create_box       1 box
create_atoms     1 box

# ---------- Define Interatomic Potential ---------------------

pair_style eam/fs ## set interatomic potential style to be EAM
pair_coeff       * * Fe_5.eam.fs Fe     ## read in interatomic potential file
neighbor         0.3 bin                ## define parameters for neighbor list
neigh_modify     delay 5                ## define parameters for neighbor list

# ---------- Run setup ---------------------
# Thermo output.
thermo_style      custom step temp ke pe etotal
thermo            100

# Integrator & thermostat.
fix               f1 all nve

# Output variables.
variable          step    equal step

#------------------------- Running the simulation -----------------------------

velocity          all create ${T} 177981 mom yes rot yes dist gaussian

variable          prefactor equal stride(0,1.0,0.1)
fix               f2 all adapt 1000 pair eam/fs scale * * v_prefactor

fix               f4 all print 100 "${step} ${prefactor} ${etotal}" &
                  screen no file fix_dat.dat title ' step prefactor etotal '
run               10000