[ESPResSo-users] Error with salt.tcl

[gerd]

Hallo everybody,

can you help me, i am a beginner.

My first script stops with the
error-message:

P3M tune parameters: Accuracy goal = 1.00000e-02
System: box_l = 6.586337560083495, # charged part = 200 Sum[q_i^2] = 200.0
failed to tune P3M parameters to required accuracy
    while executing
"inter coulomb 10.0  p3m tunev2   accuracy 1e-02  mesh 32"
    (file "salt.tcl" line 21)

Computer :

Linux cray 2.6.36-gentoo-r5 #8 Sat Jan 29 18:24:19 CET 2011 i686 Intel(R) Celeron(R) CPU 430 @ 1.80GHz GenuineIntel GNU/Linux

          OS : Gentoo-Linux + X11 + Tcl / Tk
Espresso : 3.0.0

What is wrong ?


Thanks

Gerhard Gössl  Isny im Allgäu


My script:   salt.tcl

set n_part 200 ; set density 0.7
set box_l [expr pow($n_part/$density,1./3.)]
setmd box_l $box_l $box_l $box_l
setmd periodic 1 1 1
set q 1; set type 0
for {set i 0} { $i < $n_part } {incr i} {
set posx [expr $box_l*[t_random]]
set posy [expr $box_l*[t_random]]
set posz [expr $box_l*[t_random]]
set q [expr -$q]; set type [expr 1-$type]
part $i pos $posx $posy $posz q $q type $type
}
setmd time_step 0.01; setmd skin 0.4
set temp 1; set gamma 1
thermostat langevin $temp $gamma
set sig 1.0; set cut [expr 1.12246*$sig]
set eps 1.0; set shift [expr 0.25*$eps]
inter 0 0 lennard-jones $eps $sig $cut $shift 0
inter 1 0 lennard-jones $eps $sig $cut $shift 0
inter 1 1 lennard-jones $eps $sig $cut $shift 0
inter coulomb 10.0  p3m tunev2   accuracy 1e-02  mesh 32
if { [regexp "ROTATION" [code_info]] } {
set deg_free 6
} else { set deg_free 3 }
set integ_steps 200
for {set i 0} { $i < 20 } { incr i} {
set temp [expr [analyze energy kinetic]/(($deg_free/2.0)*$n_part)]
puts "t=[setmd time] E=[analyze energy total], T=$temp"
integrate $integ_steps
}
for {set cap 20} {$cap < 200} {incr cap 20} {
puts "t=[setmd time] E=[analyze energy total]"
inter ljforcecap $cap; integrate $integ_steps
}
inter ljforcecap 0
set f [open "config_$i" "w"]
blockfile $f write tclvariable {box_l density}
blockfile $f write variable box_l
blockfile $f write particles {id pos type}
close $f