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From: | Olaf Lenz |
Subject: | [ESPResSo-users] Fwd: QUERY on TIME STEPS |
Date: | Wed, 13 Nov 2013 11:51:39 +0100 |
If it is so then how can i calculate them?Hi,As Equilibration time steps and production steps are important in simulation.
My first query is:
How should i find out that my system has equilibrated after certain timesteps and how can i know
that these timesteps are enough for a system to get equilibrated?
My second query is:
I would like to know whether this script tells about the production time steps?
If this script doesn't give idea about production time steps then how can i include production steps?
set n_solute 100
set n_solvent 2500
set box_l 200
setmd box_l $box_l $box_l $box_l
setmd periodic 1 1 1
for {set i 0} { $i < 100 } {incr i} {
set posx [expr $box_l*[t_random]]
set posy [expr $box_l*[t_random]]
set posz [expr $box_l*[t_random]]
set vx [gauss_random]
set vy [gauss_random]
set vz [gauss_random]
part $i pos $posx $posy $posz type 0 v $vx $vy $vz q -25 mass 1
}
set density 1.0
for {set i 100} { $i < 2600 } {incr i} {
set posx [expr $box_l*[t_random]]
set posy [expr $box_l*[t_random]]
set posz [expr $box_l*[t_random]]
set vx [gauss_random]
set vy [gauss_random]
set vz [gauss_random]
part $i pos $posx $posy $posz type 1 v $vx $vy $vz q 1 mass 1
}
setmd time_step 0.006
setmd skin 0.4
set temp 2.493
set gamma 1
thermostat langevin $temp $gamma
# WCA POTENTIAL
set sig 1.0
set eps 1.0
set cut [expr 1.2246*$sig]
set shift [expr 0.25*$eps]
inter 0 0 lennard-jones $eps $sig $cut $shift
inter 1 0 lennard-jones $eps $sig $cut $shift
inter 1 1 lennard-jones $eps $sig $cut $shift
inter coulomb 0.718 p3m tunev2 accuracy 1e-3
set inter_steps 100000
for {set cap 20} {$cap < 200} {incr cap 10} {
set temp [expr [analyze energy kinetic]/(1.5*[setmd n_part ])]
puts "t=[setmd time] E=[analyze energy total] T=$temp"
inter ljforcecap $cap;
integrate $inter_steps
}
inter ljforcecap 0
set g [open "analysis.data" "w"]
set n_part [expr ($n_solute + $n_solvent)]
for {set i 0} { $i < 3350 } {incr i} {
puts "step $i ftime=[setmd time] energy=[analyze energy total]"
puts "temp = [expr [analyze energy kinetic]/(1.5*[setmd n_part])]"
integrate 300
set f [open "config_$i" "w"]
blockfile $f write tclvariable {box_l density}
blockfile $f write variable box_l
blockfile $f write particles {id pos type v f q mass}
set temp [expr [analyze energy kinetic]/(1.5*[setmd n_part ])]
puts $f " \ { energy [analyze energy total] $temp}"
puts $g " [analyze energy kinetic] [analyze pressure total] [analyze energy total] $temp"
close $f
}
close $gThank you,With regardsUday
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