puts [code_info]

require_feature "LENNARD_JONES"        on

##These parameters define the system
set temperature        0.723441   ;#temperature in reduced units
set n_part             1372          ;#number of particles
set reduced_density    0.8442   
set sigma              1.0
set lj1_sig            1.0
set lj_epsilon         1.0     
set lj1_cut      [expr 2.5*$lj1_sig]
set kb_t         [expr $temperature * $lj_epsilon]


set time_step              0.003
set skin                   0.2

integrate set nvt

##For dpd
thermostat dpd $kb_t 1.0 1.3

#############################################################
#  Lennard Jones Parameters                                 #
#############################################################

set sigma   1.0
set cut [expr 1/$lj1_cut]

set V [expr $n_part / ($reduced_density * $lj1_sig * $lj1_sig * $lj1_sig)]
set L [expr pow($V,1.0/3.0)]



# set up global parameters
setmd box_l     $L $L $L
setmd time_step $time_step
setmd skin      $skin

puts "box_l: $L V: $V"
setmd periodicity 1 1 1

#############################################################
#  Interaction Setup                                        #
#############################################################

inter 0 0 lennard-jones $lj_epsilon $lj1_sig $lj1_cut auto 0  

# Place particles randomly
for { set i 0 } { $i < $n_part } { incr i } {
    part $i pos [expr rand()*$L] [expr rand()*$L] [expr rand()*$L]
    part $i type 0
}


#exec zcat config_initial.gz >  config_initial
set f [open "config_initial" r]
while {[blockfile $f read auto] != "eof" } {}
close $f


######################################################################
inter ljforcecap 0
setmd time 0
set max_step    5000000
set int_step   1




    
for { set step 0 } { $step <= $max_step } { incr step $int_step } {   
  

  set p_tensor_full [analyze stress_tensor];
  set total [lindex $p_tensor_full 0]
  

  set p_tensor [analyze stress_tensor total]  
  puts "$total\n $p_tensor\n"
 
  integrate  $int_step
}

exit