Performing an MD run at 100K after equilibration on a perovskite system shows me the error 445(r_14 > neigh%cutoff in dihedrals_forces)
I tried increasing the rvdw cutoff value to almost half of the minimum cell length but I see no success. I don’t know what is going wrong here.
I have attached the CONTROL FIELD CONFIG OUTPUT and REVOLD(restart required). There is some AB, BC, CD, A… values at the last in OUTPUT file after which error 445 is shown!
Please help me know what is this.!
CONFIG (876.4 KB)
CONTROL (433 Bytes)
FIELD (3.4 KB)
OUTPUT (765.3 KB)
REVOLD (240.5 KB)