The hang is cause because your interactions are bogus which is because your input geometry is bogus.
Two things stand out that could be seen by just checking the output and your files.
- your system is reporting a net charge of 23112.000 (it comes with a big fat WARNING in the log file).
for Kspace the system should be neutral or nearly neutral. for such a large net charge the results are likely garbage
- when you look at your data file there are all atom coordinates given 4 times with different charges. that is VERY wrong.
as a consequence of item 2) you get NaN for forces and energies since those diverge at a distance of zero.
axel.
Thank you so much, Dr.
I will fix the net charges and the atom coordinates.
Rgds
TK
The hang is cause because your interactions are bogus which is because your input geometry is bogus.
Two things stand out that could be seen by just checking the output and your files.
- your system is reporting a net charge of 23112.000 (it comes with a big fat WARNING in the log file).
for Kspace the system should be neutral or nearly neutral. for such a large net charge the results are likely garbage
- when you look at your data file there are all atom coordinates given 4 times with different charges. that is VERY wrong.
as a consequence of item 2) you get NaN for forces and energies since those diverge at a distance of zero.
axel.