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Jobex: Structure Optimization and Molecular Dynamics
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Increase iteration limit for geometry optimization
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Topic: Increase iteration limit for geometry optimization (Read 178 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
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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
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Krzmbrzl
Newbie
Posts: 3
Karma: +0/-0
Re: Increase iteration limit for geometry optimization
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Reply #2 on:
March 10, 2021, 11:46:49 AM »
Thanks!
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TURBOMOLE Users Forum
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Jobex: Structure Optimization and Molecular Dynamics
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Increase iteration limit for geometry optimization