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
<https://github.com/votca/votca/tree/master/csg-tutorials/hexane/ibi_all>),
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?
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
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