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From: | gerd |
Subject: | [ESPResSo-users] Error with salt.tcl |
Date: | Tue, 26 Apr 2011 10:11:02 +0200 |
User-agent: | Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.9.2.15) Gecko/20110309 Lightning/1.0b3pre Thunderbird/3.1.9 |
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 |
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