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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 24 Nov 2017 12:51:07 -0500

On Fri, Nov 24, 2017 at 11:19 AM, <pmoreira@...527...> wrote:


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 (

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

​you don't say which LAMMPS version you are using. the online documentation always refers to the latest patch version of LAMMPS and thus may document features, that don't exist in older versions of LAMMPS.



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

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Dr. Axel Kohlmeyer  akohlmey@...92......
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.