units		real
dimension	3
boundary	p p p
atom_style      atomic

newton		on
timestep	1.0

read_data	methanol.data

velocity	all create 300.0 16802 dist gaussian

pair_style	table spline 15000

pair_coeff	1 1 lammps_nb_MET-MET.table nb_METMET 12.0

neigh_modify	delay 0 every 1 check yes one 10000
neighbor	12.0 bin

thermo		500
thermo_style	custom step temp pe etotal press vol

variable STEP equal step
variable TEMP equal temp
## volume from cubic angstroms to cubic nm
variable VOL equal vol/1000.0
## pressure from atm to bar
variable PRESS equal press*1.01325
variable PXX equal pxx*1.01325
variable PYY equal pyy*1.01325
variable PZZ equal pzz*1.01325
variable PXY equal pxy*1.01325
variable PXZ equal pxz*1.01325
variable PYZ equal pyz*1.01325
## energy from kcal/mol to kJ/mol
variable KE equal ke*4.184
variable PE equal pe*4.184
variable UVDW equal evdwl*4.184


#####     SPECIAL COMMANDS FOR FIX_BOCS     #####
#       ID group-ID style_name thermostat T_init T_end T_couple barostat P_start P_end  P_couple pmatch_basis avg_vol     N_sites N_coeffs coeff1      coeff2
fix 	1  all      bocs       temp       300.0  300.0 100.0    cgiso    0.986   0.986  1000.0   analytic     66476.015   968     2        245030.10   8962.20 

# Report the modified pressure
thermo_modify 	press 1_press



## Uncomment to save some data from simulation to files
#fix             print_temp all print 500 "${STEP} ${TEMP}" file temp.dat screen no
#fix             print_vol all print 500 "${STEP} ${VOL}" file vol.dat screen no
#fix             print_press all print 500 "${STEP} ${PRESS}" file press.dat screen no
#fix             print_ke all print 500 "${STEP} ${KE}" file kinetic_E.dat screen no
#fix             print_pe all print 500 "${STEP} ${PE}" file potential_E.dat screen no
#fix             print_ve all print 500 "${STEP} ${UVDW}" file vdw_E.dat screen no
#fix             print_press_tens all print 500 "${STEP} ${PXX} ${PYY} ${PZZ} ${PXY} ${PXZ} ${PYZ}" file press_tens.dat screen no
#fix		print_PV_eos all print 500 "${VOL} ${PRESS}" file pv_eos.dat screen no

## Prints a configuration to dump.txt every 500 steps
#dump		1 all custom 500 dump.txt id type x y z fx fy fz

# Write restart files to continue simulations
#restart 10000 state1.restart state2.restart

## Run for this many steps
run_style       verlet
run 10000