# -*-shell-script-*-
# Silicon bulk, lattice constant and cohesive energy


#*******************************************
# Definition of procedures
#*******************************************
proc initmd { n } { 
#MD++ setnolog
MD++ setoverwrite
MD++ dirname  = "runs/si-sw.ncpu$n"
MD++ {
#
NIC = 200 NNM = 200
#--------------------------------------------
# Create Perfect Lattice Configuration
#
crystalstructure = diamond-cubic
#latticeconst = 4.50
latticeconst = 5.430949821 #(A) for Si
#latticestructure = body-centered-cubic
#latticeconst = 3.1903995085 #(A) for Si
#latticesize = [ 1 0 0  10
#                0 1 0  10
#                0 0 1  60 ]
latticesize = [ 1 0 0  4
                0 1 0  4
                0 0 1  4 ]
#makecrystal
} }

#------------------------------------------------------------
proc readmeam-baskes { } { MD++ {
#Read in MEAM potential (Baskes format)
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
} }

#------------------------------------------------------------
proc readmeam { } { MD++ {
#Read in MEAM potential (MD++ format)
potfile = "/home/caiwei/Codes/MD++/potentials/MEAMDATA/meamdata.Siz" readMEAM
} }

#-------------------------------------------------------------
proc openwindow { } { MD++ {
# Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 2.8285 #for Si
atomcolor = orange bondcolor = red backgroundcolor = gray70
plotfreq = 10  rotateangles = [ 0 0 0 1.25 ]
openwin  alloccolors rotate saverot eval plot
} }
#end of proc openwindow

#--------------------------------------------
proc exitmd { } { MD++ quit }
#end of proc exitmd

#--------------------------------------------
proc relax_freebox { } { MD++ {
# Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 10000
conj_fixbox = 0  conj_fixboxvec = [ 0 1 1
                                    1 0 1
                                    1 1 0 ]
relax
} }
#end of proc relax_freebox

#--------------------------------------------
proc relax_fixbox { } { MD++ {
# Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
conj_fixbox = 1  
relax
} }
#end of proc relax_fixbox

#--------------------------------------------
proc setup_md { } { MD++ {     
T_OBJ = 300 #Kelvin
equilsteps = 0  timestep = 0.0001 # (ps)
atommass = 28.0855 # (g/mol)
#atomTcpl = 200.0 boxTcpl = 20.0
DOUBLE_T = 0
randseed = 12345 srand48 #srand48bytime
#initvelocity 
#ensemble_type   = "NVE"     #NVE, NVT, NPH, NPT
#ensemble_type   = "NVT"     #NVE, NVT, NPH, NPT
#ensemble_type   = "NPH"     #NVE, NVT, NPH, NPT
ensemble_type   = "NPT"     #NVE, NVT, NPH, NPT
integrator_type = "Gear6" #Gear6, VVerlet
#integrator_type = "VVerlet" #Gear6, VVerlet
implementation_type = 0     #NVT-Verlet 0: implicit
saveprop = 1 savepropfreq = 100 openpropfile #run
savecn = 0 savecnfreq = 20 openintercnfile
plotfreq = 1
#usenosehoover = 0  #now specified in ensemble_type
vt2 = 2e28  #1e28 2e28 5e28
#fixbox = 1 (not used any more)
wallmass = 2e3     # atommass * NP = 14380
boxdamp = 1e-3     # optimal damping for 216 atoms and wallmass 1e-3
saveH # Use current H as reference (H0), needed for specifying stress
stress = [ 0 0 0
           0 0 0
           0 0 0 ]
} }
#end of proc setup_md

#--------------------------------------------
# for diagnosis purposes
proc printfile {fname} { puts [read [open $fname r]] }

proc index3 { ID coord } {
    set ind.x 1; set ind.y 2; set ind.z 3
    expr { $ID * 3 + [set ind.$coord] - 1 }
}

proc MD++_GetVector { name ID coord } {
    MD++_Get $name [index3 $ID $coord]
}

proc MD++_PrintVar { name {unit \?} {fmt %11.4e} } {
    puts "$name\t= [format $fmt [MD++_Get  $name]] (in $unit)"
}

proc MD++_PrintMatrix { name {unit \?} {fmt %11.4e} } {
    puts "$name\t= [format $fmt [MD++_Get $name 0]] [format $fmt [MD++_Get $name 1]] [format $fmt [MD++_Get $name 2]]  (in $unit)"
    puts      "\t  [format $fmt [MD++_Get $name 3]] [format $fmt [MD++_Get $name 4]] [format $fmt [MD++_Get $name 5]]"
    puts      "\t  [format $fmt [MD++_Get $name 6]] [format $fmt [MD++_Get $name 7]] [format $fmt [MD++_Get $name 8]]"
}

proc MD++_PrintArray { name {unit \?} {i0 0} {i1 5} {fmt %11.4e} } {
    for {set ID $i0} {$ID < $i1} {incr ID 1} {
        puts "$name\($ID\)= [format $fmt [MD++_Get  $name $ID]] [expr {$ID==$i0?"(in $unit)":" "}]"
    }
}

proc MD++_PrintVectorArray { name {unit \}?} {i0 0} {i1 0} {fmt %11.4e} } {
    for {set ID $i0} {$ID < $i1} {incr ID 1} {
        puts "$name\($ID\)= ([format $fmt [MD++_GetVector $name $ID x]]\
                           [format $fmt [MD++_GetVector $name $ID y]]\
                           [format $fmt [MD++_GetVector $name $ID z]])\
                           [expr {$ID==$i0?"(in $unit)":" "}]"
    }
}
# end of diagnosis procs

    



#*******************************************
# Main program starts here
#*******************************************
set ncpu [ MD++_Get numDomains ]
if { $ncpu < 1 } { set ncpu 1 }
puts "ncpu = $ncpu"

initmd $ncpu 

#readmeam
#readmeam-baskes

MD++ makecrystal 
#MD++ srand48bytime randomposition
#MD++ finalcnfile = rand.cn writecn
#MD++ { input = [ 2 2 0.04 ] redefinepbc }

setup_md
MD++ initvelocity writeall = 1 finalcnfile = perf-randvel.cn writecn #quit

#MD++ incnfile = ../si-meam-lammps/rand.cn readcn
#MD++ incnfile = relaxed.cn readcn
MD++ incnfile = perf-randvel.cn readcn
#MD++ fixallatoms

#MD++ eval quit
#MD++ { totalsteps = 100 multieval }

#openwindow
#relax_fixbox

set neval 10000
puts "ncpu = $ncpu  neval = $neval"
MD++ {output_fmt = "curstep EPOT KATOM Tinst HELM HELMP TSTRESS_xx TSTRESS_yy TSTRESS_zz H_11 H_22 H_33"}

if { 1 } {
if { $ncpu == 1 } {
        MD++ totalsteps = $neval  run   eval
        MD++ finalcnfile = final.cn writecn        
        MD++ eval
} else {
        MD++ nXdoms = 1 nYdoms = 1 nZdoms = $ncpu Partition_Domains
        MD++ Broadcast_MEAM_Param Broadcast_Atoms
        MD++ totalsteps = $neval run_parallel
        MD++ finalcnfile = final_parallel.cn writecn        
        MD++ eval_parallel
}
}

if { 0 } {
set neval 1 
if { $ncpu == 1 } {
        # single CPU run
        MD++ totalsteps = $neval multieval
        #for { set x 1 } { $x <= $neval } { incr x } {
        #    MD++ eval
        #}
} else {
        # multi CPU run
        MD++ nXdoms = 1 nYdoms = 1 nZdoms = $ncpu Partition_Domains
        MD++ Broadcast_MEAM_Param Broadcast_Atoms

        for { set x 1 } { $x <= $neval } { incr x } {
            MD++ eval_parallel
        }
}
}

MD++_PrintVectorArray SR "no unit" 0 10 "%21.14e"
puts "---"
MD++_PrintArray EPOT_IND "eV" 0 10 "%21.14e"
puts "---"
MD++_PrintVectorArray F  "eV/A" 0 10 "%21.14e"
puts "---"
MD++_PrintMatrix VIRIAL  "eV"  "%21.14e"
puts "---"
MD++_PrintVar EPOT "eV" "%21.14e"

if { $ncpu == 1 }   {
        MD++ quit
} else {
        MD++ quit_all
}        
