TURBOMOLE Users Forum
Welcome,
Guest
. Please
login
or
register
.
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
Home
Help
Search
Login
Register
TURBOMOLE Users Forum
»
TURBOMOLE Modules
»
Jobex: Structure Optimization and Molecular Dynamics
»
Increase iteration limit for geometry optimization
« previous
next »
Print
Pages: [
1
]
Author
Topic: Increase iteration limit for geometry optimization (Read 302 times)
Krzmbrzl
Newbie
Posts: 3
Karma: +0/-0
Increase iteration limit for geometry optimization
«
on:
March 08, 2021, 10:39:13 AM »
I have a geometry optimization that converges very slowly. As such it does easily exceed the 100 iterations limit that is employed by default.
I did check the energy trajectory though and it does keep decreasing the energy. Also the structures still look reasonable.
Thus I want to continue optimizing the structure. However it tends to get a bit annoying having to restart the optimization every 100 cycles. Unfortunately I did not find an option to increase this limit. Can this be done? If so: how?
Thanks
Logged
antti_karttunen
Sr. Member
Posts: 216
Karma: +1/-0
Re: Increase iteration limit for geometry optimization
«
Reply #1 on:
March 08, 2021, 03:17:17 PM »
Hi, you can set the number of optimization steps when you run jobex. For example:
jobex -ri -c 300
Best,
Antti
Logged
Krzmbrzl
Newbie
Posts: 3
Karma: +0/-0
Re: Increase iteration limit for geometry optimization
«
Reply #2 on:
March 10, 2021, 11:46:49 AM »
Thanks!
Logged
Print
Pages: [
1
]
« previous
next »
TURBOMOLE Users Forum
»
TURBOMOLE Modules
»
Jobex: Structure Optimization and Molecular Dynamics
»
Increase iteration limit for geometry optimization