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Dear Travis,</div>
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Thanks a lot! I'll try and see if it works.</div>
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Best,</div>
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Xiao</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> cp...@googlegroups.com <...@googlegroups.com> on behalf of Travis <pol...@gmail.com><br>
<b>Sent:</b> Friday, January 1, 2021 10:53 AM<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:14457] Re: Very Slow NEB Calculations</font>
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<div>Hi,
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<div>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.</div>
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<div>-T<br>
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<div dir="auto" class="x_gmail_attr">On Thursday, December 31, 2020 at 4:36:17 PM UTC-5 ti...@hotmail.com wrote:<br>
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<span style="color:rgba(0,0,0,0.87); font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif; font-size:14px; background-color:rgb(255,255,255); display:inline!important">Dear Sir or Madam,</span>
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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.</div>
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Thanks in advance!</div>
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Best,</div>
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Xiao Wang</div>
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