# -*-shell-script-*-
# Silicon bulk, thermal expansion by Parrinello-Rahman MD
#setnolog
setoverwrite
dirname = runs/si-expans-fixbox
#------------------------------------------------------------
# Read in MEAM potential
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
ntypes = 1  ename0 = "Siz  " #leave spaces to be compatible with fortran
rcut = 6  kode0 = "library"
readMEAM
NIC = 200 NNM = 200
#--------------------------------------------
# Create Perfect Lattice Configuration
#
latticestructure = diamond-cubic
latticeconst = 5.430949821 #(A) for Si
makecnspec = [ 1 0 0  3
               0 1 0  3
               0 0 1  3 ]
makecrystal
#-------------------------------------------------------------
# Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 2.8285 #for Si
atomcolor = orange bondcolor = red backgroundcolor = gray70
#plot_color_bar = [ 1 -4.85 -4.50 ] 
plotfreq = 10  rotateangles = [ 0 0 0 1.25 ] #[ 0 -90 -90 1.5 ]
#openwin  alloccolors rotate saverot eval plot
#sleep quit
#------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
conj_fixbox = 0
conj_fixboxvec = [ 0 1 1
                   1 0 1
                   1 1 0 ]
#relax eval
#------------------------------------------------------------
# MD simulation (NPE)
T_OBJ = 300 #Kelvin

totalsteps = 1000000   equilsteps = 0  timestep = 0.0001 # (ps)

# NPE simulation, no thermal stat
usenosehoover = 0  vt2 = 2e28  

# Parrinello-Rahman, but box remain rectangular
fixbox = 1
fixboxvec = [ 0 1 1
              1 0 1
              1 1 0 ]

# Use current H as reference (H0)
saveH
# or to directly set H0
#H0 = [ 21.7238 0 0
#       0 21.7238 0
#       0 0 21.7238 ]

atommass = 28.0855 # (g/mol)
wallmass = 100 #28 #14380   # atommass * NP
srand48bytime  DOUBLE_T = 1  initvelocity 

integrator_type = 1 #0: Gear6, 1: Velocity Verlet
saveprop = 1 savepropfreq = 100 openpropfile
savecn = 1 savecnfreq = 10000 openintercnfile writeall = 1 
plotfreq = 20

run

finalcnfile = si100.cn  writecn

sleep
quit

