Hello,
I am attempting to do GCMC on a polymer system with water being inserted.
When a water is inserted the simulation becomes unstable and I get the error message:
“”"
Step Temp Press PotEng KinEng Atoms v_nO v_nH
0 297.62141 -71.008921 1166.1107 10400.98 11725 0 0
1 297.12709 -29.136886 1082.2245 10383.706 11725 0 0
2 296.85775 9.3326485 1212.4179 10374.293 11725 0 0
3 296.92174 32.484891 1342.1923 10376.529 11725 0 0
4 296.99596 49.855091 1437.9496 10379.123 11725 0 0
5 296.8001 27.978762 1140.4088 10372.278 11725 0 0
6 296.54874 63.07453 1043.9781 10363.494 11725 0 0
7 296.72826 173.58665 1220.5131 10369.768 11725 0 0
8 297.49449 305.27531 1358.7909 10396.545 11725 0 0
9 298.43804 426.50561 1483.5556 10429.519 11725 0 0
10 299.03887 497.2876 1571.2183 10450.517 11725 0 0
11 -nan -nan 1452.2767 -nan 11731 0 0
12 -nan -nan -nan -nan 11731 2 4
ERROR on proc 0: Non-numeric positions - simulation unstable (…/nbin.cpp:121)
“”"
I’ve attached my current input file.
I have tried to change the timestep to something smaller (0.1), played with tfac_insert.
I can supply more information and data files if needed.
Thanks for the help,
Stacey
GAFF_Sim.in (2.02 KB)