On Mon, Jan 2, 2023 at 7:51 AM Saeed Norouzi <[email protected]> wrote: > > Dear VOTCA Users, > > I am trying to use ibi for bonded interaction (bond,angle, and dihedral). The > problem is when I am using bond distribution we do not have data for some > ranges (like for bond distribution in this tutorial), so during the iteration > some bonds length is bigger or smaller than the table outer or inner cutoff > and I get error in LAMMPS. does anyone has idea what can I do for this error? > is there any option in VOTCA to replace the zeros in the probability for > bonds with some small values so I can increase the table cutoff or I should > do it manually? There are interaction-specific properties inverse.lamps.table_begin and inverse.lamps.table_end that you can set for each interaction that can be smaller/ larger than VOTCA's min and max (the area where IBI is performed) . VOTCA will then do an extrapolation for that extra area.
Christoph > > I am using LAMMPS for my ibi and here is an error I have currently. > > Per MPI rank memory allocation (min/avg/max) = 7.672 | 7.674 | 7.676 Mbytes > Step Time TotEng PotEng Volume Density Temp Press > 0 0 963.12455 -1360.1188 151186.66 1.029793 > 600 -1094.7381 > 2000 20 928.00314 -1457.0206 151186.66 1.029793 > 615.95537 -1217.8225 > 4000 40 942.24742 -1472.8241 151186.66 1.029793 > 623.71551 917.70274 > 6000 60 925.95597 -1483.2126 151186.66 1.029793 > 622.19103 3122.7127 > 8000 80 921.17567 -1446.9757 151186.66 1.029793 > 611.59792 1398.679 > 10000 100 972.68412 -1498.2288 151186.66 1.029793 > 638.13709 3228.6631 > 12000 120 968.92421 -1504.366 151186.66 1.029793 > 638.75105 2570.6902 > 14000 140 973.39445 -1546.9816 151186.66 1.029793 > 650.91141 -2645.2069 > 16000 160 826.48486 -1573.7195 151186.66 1.029793 > 619.87591 164.50872 > ERROR on proc 20: Bond length > table outer cutoff: type 3 length 4.4888905 > (src/MOLECULE/bond_table.cpp:605) > Last command: run 50000 > > > Best regards > Saeed > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/de34c1df-ca77-466b-a29d-3af382daed5en%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5LqWxmX2BZL%2BfOYOCQ-MEQVHZon-c2jpu%3DkByywUZGAA%40mail.gmail.com.
