Simulation of Argon

This is a description

## Configure system type ###

# use mass in grams/mole, distance in Angstroms, time in picoseconds, energy in eV and so on
units           metal
# apply periodic boundary conditions (PBCs) in x-, y-, and z-direction
boundary        p p p
# define the per-atom attributes tag, type, x, v, f, image, mask
atom_style      atomic

Sphinx code block

## Define system parameters ###

region          myRegion block 0 17.0742 0 17.0742 0 17.0742
create_box      1        myRegion

## Read input file and assign types and elementary groups ###

labelmap            atom      1      Ar
read_dump       argon.xyz 0      x    y      z box no add yes format xyz
set                 atom      1*108  type 1
mass            1         39.948
group           Ar        type   1
velocity        all       create 900  132465

## Read a restart file if required ###

# read_restart    Ar_1.restart

## Define forcefield for simulation ###

pair_style      quip
pair_coeff      * * ../gap/SOAP_500.xml "Potential xml_label=GAP_2025_2_21_60_23_19_51_451" 18

## Set Timestep ###

timestep        0.001

## Define thermostat or other ensemble ### minimize 1.0e-4 1.0e-6 100 1000 <– geometry optimization

fix             myThermostat all nvt temp 85.0 85.0 $(50*dt)

## Compute system parameters ###

compute         myTemp all temp

### Define dump files ###

dump            myDump1 all     custom  100 Ar_full.lammpstraj id                  type element x y z vx vy vz fx fy fz
dump_modify     myDump1 element Ar
dump_modify     myDump1 sort    id
# dump_modify     myDump1 append  yes

dump            myDump2         all     xyz 10                 Ar_Trajectories.xyz
dump_modify     myDump2         element Ar
# dump_modify     myDump2         append  yes

log             log.argon       append

## Define restart file dump ###

restart             1000 Ar_1.restart A_2.restart

## Define thermo output for log dump and run the simulations ###

thermo          1
thermo_style    custom step time temp density press
run             100000