I have a system where one of the molecules is a large chain of beads (>2000) connected by harmonic bonds. I am using tabulated potentials, harmonic, angle and dihedral potentials. To simulate this system I am using 16 processors but I would like to increase the number of processors. I tried to increase it, but the problem of bond broken is always there.
I found a similar problem in the mail list: http://fias.uni-frankfurt.de/pipermail/espresso/2009-November/000483.html but, I don't know how to use the "catch" command suggested in that post and how to print the distance between the offending particles. I read the user guide and the tcl command: if {[catch {set ?? } errmsg]} { puts "Failed - $errmsg" } else { puts "Succeeded and result is $doubled" } but I couldn't figure out how to use with ESPResSo. Any guidance would be greatly appreciated.
Besides, I tried the option of increase the r_cut in harmonic bond: lappend bonded_parms [list 27 harmonic 110.0 1.0 2.0] I tried with r_cut=2.0 and even with r_cut=5.0 but still the same problem. Any suggestion?
Thanks a lot for your time and help.
Cheers,
Salvador
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[ESPResSo] cacth command & Bond Broken,
Salvador Herrera Velarde<=