[CP2K-user] [CP2K:14457] Re: Very Slow NEB Calculations

Tim Wang timw... at hotmail.com
Sat Jan 2 02:42:26 UTC 2021

Dear Travis,

Thanks a lot! I'll try and see if it works.


From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Travis <polla... at gmail.com>
Sent: Friday, January 1, 2021 10:53 AM
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:14457] Re: Very Slow NEB Calculations


I think you may have set NPROC_REP incorrectly. If you use a total of 1800 processors (with openmp threads = 1; mpiexec -np 1800 cp2k.psmp in > out), for example, NPROC_REP for 9 images should be 200. Get rid of the KPOINTS section, drop the smearing and mixing parts, and turn on OT. Change EXTRAPOLATION USE_GUESS to EXTRAPOLATION ASPC or PS with OT. Should run much quicker. I can't remember if CP2K treats the user supplied endpoints as frames in the number of replicas or if it's 2 + NUMBER_OF_REPLICA. Someone else can clarify or you can run a couple test calculations assuming you divide your total processor pool by 9 or 11 in setting NPROC_REP. If you kept the output files from your first attempt, you'll know based on how many bands were created.


On Thursday, December 31, 2020 at 4:36:17 PM UTC-5 ti... at hotmail.com wrote:
Dear Sir or Madam,

I'm currently learning how to run CI-NEB simulations, but I found that my NEB calculations were really slow. There's only one iteration finished in 23 hours. I tried to change some parameters including MAX_SCF and EPS_SCF, and remove the DFT-D3, but they didn't help. I wonder if you know how to solve this kind of problem? My input file is attached below.

Thanks in advance!

Xiao Wang

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