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From: | Markus Gusenbauer |
Subject: | [ESPResSo-users] Correct usage of virtual sites |
Date: | Fri, 16 May 2014 15:50:07 +0200 |
User-agent: | Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.4.0 |
Dear users, has someone of you experience with the usage of virtual sites and especially VIRTUAL_SITES_COM? I created a minimum tcl-script but it is not working. I have a cube that is bonded with a simple FENE potential, right in the center is a virtual site. After integration the virtual site position is NaN. Any ideas what could be the problem? Thanks, Markus Here is the tcl: setmd time_step 0.1 setmd skin 0.2 thermostat off setmd box_l 20 20 20 part 0 pos 10 10 10 mol 0 part 1 pos 12 10 10 mol 0 part 2 pos 12 10 12 mol 0 part 3 pos 10 10 12 mol 0 part 4 pos 10 12 10 mol 0 part 5 pos 12 12 10 mol 0 part 6 pos 12 12 12 mol 0 part 7 pos 10 12 12 mol 0 part 8 pos 11 11 11 virtual 1 mol 0 inter 0 fene 10.0 0.1 2.0 part 0 bond 0 1 part 1 bond 0 2 part 2 bond 0 3 part 3 bond 0 0 part 4 bond 0 5 part 5 bond 0 6 part 6 bond 0 7 part 7 bond 0 4 part 0 bond 0 4 part 1 bond 0 5 part 2 bond 0 6 part 3 bond 0 7 analyze set 0 "0 1 2 3 4 5 6 7 8" set cycle 0 while { $cycle<10 } { puts "$cycle: vs pos=[part 8 print pos]" integrate 1 incr cycle } puts "\ncode_info: [code_info]" And the output: 0: vs pos=11.0 11.0 11.0 1: vs pos=-NaN -NaN -NaN 2: vs pos=-NaN -NaN -NaN 3: vs pos=-NaN -NaN -NaN 4: vs pos=-NaN -NaN -NaN 5: vs pos=-NaN -NaN -NaN 6: vs pos=-NaN -NaN -NaN 7: vs pos=-NaN -NaN -NaN 8: vs pos=-NaN -NaN -NaN 9: vs pos=-NaN -NaN -NaN code_info: ESPResSo-3.2.0 { Compilation status { FFTW } { CUDA } { VIRTUAL_SITES_COM } } |
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