#13 initial energies for total nonbond and 2-body nonbond

[freesky]

The output file showed bugs as follows,

Initial Energies for Box 1
Total molecules in this box 150
Molecules of type 1 : 150
Molecules of type 2 : 0
total vibration 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 179351.372 [K] 356.40989 [kcal/mol]
regular 179351.372 [K] 356.40989 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion -287948.119 [K] -572.21506 [kcal/mol]
regular -287948.119 [K] -572.21506 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond ** [K] ** [kcal/mol]
intramolecular -11880.197 [K] -23.60852 [kcal/mol]
2-body nonbond** [K] ** [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -34381.392 [K] -68.32325 [kcal/mol]
total coulombic -1561910.690 [K] -3103.85367 [kcal/mol]
real space -1835930.168 [K] -3648.38952 [kcal/mol]
intramolec. 42195.628 [K] 83.85182 [kcal/mol]
intermolec. -1878125.796 [K] -3732.24134 [kcal/mol]
self -5768360.454 [K] -11462.97728 [kcal/mol]
correction 6007478.370 [K] 11938.15619 [kcal/mol]
recip sum 34901.563 [K] 69.35694 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 44714847201111.8203 [K] 88858052777.098007 [kcal/mol]

and what's the cause of such bugs?

[freesky]

the Output File

[Marcus Martin]

This is not really a bug, merely a formatting issue as your total nonbonded energy is just extremely high.

Almost certainly, this is a simulation from a starting structure that has a fair number of overlaps. Running a few hundred cycles of translation moves should result in a dramatic lowering of the nonbonded energies down to where the formatting statements are not overwhelmed.

Marcus