dvc_lammps_nvt_npt/templates/npt.lmp

#############################
### Configure system type ###
#############################

units           metal
boundary        p p p
atom_style      charge

################################
### Define system parameters ###
################################

region          myRegion block 0.0 32.65 0.0 32.65 0.0 32.65
create_box      2 myRegion

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

# We start from a xyz file

read_dump       {{ input_trajectory }} 0 x y z box no add yes format xyz
set             atom 1*500 type 1
set             atom 501*1000 type 2
mass            1  22.989
mass            2  35.453
set     atom 1*500 charge 1
set     atom 501*1000 charge -1
group           Na type 1
group           Cl type 2

velocity       all create {{ temperature }} 132465

########################################
### Define forcefield for simulation ###
########################################

kspace_style pppm 1.0e-4

# order: A, rho, sigma, C, D
pair_style born/coul/long 10.0
pair_style born/coul/long 10.0 8.
pair_coeff 1 1 0.26370336 0.31699740062 2.340 1.048573120 0.49932058
pair_coeff 1 2 0.21096269 0.31699740062 2.755 6.990487130 8.67580800
pair_coeff 2 2 0.15822202 0.31699740062 3.170 72.40147522 145.42710039

# ***************************************** #
# *********** Run NPT Simulation ********** #
# ***************************************** #

timestep    {{ timestep }}
fix         myBarostat all npt temp {{ temperature }} {{ temperature }} $(50*dt) iso {{ pressure }} {{ pressure }} $({{ barostat_factor }}*dt)

# Compute the pressure.
compute         myTemp all temp

# Set the dump file to dump every {{ dump_interval }} time steps.
dump            myDump1 all custom {{ dump_interval }} {{ dump_file }} id type element x y z
dump_modify     myDump1 element Na Cl
dump_modify     myDump1 sort id
dump_modify     myDump1 append yes

log             {{ log_file }} append

# Define the output and run.
thermo          {{ thermo_intervall }}
thermo_style    custom step time temp density press
run             {{ steps }}