Hi Hasan
You are running a CI-NEB band calculation with 4x4x1 k points which might explain the large number of output files. I am not sure, if that combination of features has been sufficiently tested or even validated at all, since all NEB test files are Gamma point only runs.
Best regards
Matthias
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Hi Hasan
Your system is too large to run each of the 5 frames only on one CPU core. Increase NPROC_REP from 1 to a larger value depending on the CPU resources available (e.g. 16 or better more like 64 which requires 5*64=320 cores total).
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Hi Hasan
Did you make sure that your runs, GEO_OPT and NEB., converged to the same state?
Best
Matthias
From:
"cp...@googlegroups.com" <cp...@googlegroups.com> on behalf of Hasan Al-Mahayni <hasanal...@gmail.com>
Reply to: "cp...@googlegroups.com" <cp...@googlegroups.com>
Date: Tuesday, 16 August 2022 at 00:07
To: "cp...@googlegroups.com" <cp...@googlegroups.com>
Subject: Re: [CP2K:17489] CI-NEB out of memory
Hello Matthias,
I would like to first thank you as my NEB is now working. I have two small questions now that I am running it :)
1) The energies of my first and last image (my inputs) are different in the NEB simulation than my previous normal GEO_OPT simulations. How do people usually deal with that? Do they consider only energy differences of the NEB simulation? Because my thermodynamic energy difference between initial and final state is 0.18eV while in NEB it is 0.43 eV!
2) One of my NEB simulations ran for 24 hours at 512 cpus and it doesn't seem to add any iterations to my overall RESULTS file. This does not happen to my other NEB simulations... So I am wondering how I can figure out if it is stuck or just taking a long time (which I doubt). For this question I attach the xyz files, input file and a screenshot of the end of the output file after 24 hours.
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There might be other things which could interfere, e.g. the frames are aligned at the beginning by default. You have to check/compare the detailed outputs of the runs, if the energies do not agree.
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