From: Dipak Balasaheb Sanap (dipakbs_at_udel.edu)
Date: Mon Nov 12 2018 - 18:08:12 CST
Dear all,
I am trying to parameterize an organic molecule using ffTK. Things run
smooth for everything except torsion scan for 1 dihedral. Reading log file
suggest that optimization is not converging, I get the following error in
log file.
Predicted change in Energy=-1.997999D-02
Optimization stopped.
-- Number of steps exceeded, NStep= 120
-- Flag reset to prevent archiving.
After reading few threads on various mailing lists, I did try few things as
follows:
1. Changed the MaxCycles=1000
# opt (modredundant,MaxCycles=1000) MP2/6-31g(d) Geom=PrintInputOrient
2. Tried restart from the existing checkpoint file. Input file for restart
as follows:
%NoSave
%chk=FRA.scan9.pos.chk
%nproc=36
%mem=406GB
#opt (modredundant,Restart,MaxCyc=1000) MP2/6-31g(d) Guess=Read
Geom=Checkpoint
Error for restart:
Restoring state from the checkpoint file "FRA.scan9.pos.chk".
ONIOM results not found on unit 2.
I am, attaching the input file any suggestion would be really useful.
I have also visualized the log file using QM tools, nothing looks broken.
Dipak Sanap
PhD in Chemistry,
University of Delaware.
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:32 CST