[CP2K-user] [CP2K:13065] Job setup: how to run multiple single point calculations efficiently?

Sam Niblett snibl... at gmail.com
Mon Apr 6 21:29:30 UTC 2020

Perfect, that is indeed exactly what I was after!

Thanks, and best wishes,


On Monday, April 6, 2020 at 10:33:18 AM UTC-7, jgh wrote:
> Hi 
> you are looking for 
> to rerun a pre-calculated set of molecular coordinates. 
> regards 
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Sam Niblett" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 04/06/2020 06:54PM 
> Subject: [CP2K:13065] Job setup: how to run multiple single point 
> calculations efficiently? 
> Dear all, 
> I need to perform a reasonably large number of energy+force single point 
> calculations for distinct configurations of a single molecular system 
> (~1000-10000 in the first instance but lots more later on). I'm using DFT 
> with a rev-PBE functional, running a pre-compiled CP2K module on a large 
> supercomputer. I'm on a fairly tight budget of core hours, so minimising 
> the runtime is my main concern. 
> Is there a keyword that will instruct CP2K to perform the same operation 
> on a series of different starting configurations (preferably read from a 
> single xyz file, for example)? Something along the lines of LAMMPS' rerun 
> command. 
> I have looked through the CP2K_INPUT documentation and the best option I 
> could find is to use FARMING to perform a separate ENERGY_FORCE job on each 
> starting configuration. This works, but it is undesirable for three 
> reasons: 
> 1) It requires creating a separate input folder for each configuration 
> (not a big problem, but it's annoying and inelegant given that all the 
> input except the system coordinates is identical for every job) 
> 2) This method appears to reallocate and reinitialise the functionals and 
> system details for every set of input data, which is unnecessary overhead 
> given that those details are the same each time. 
> 3) My starting configurations are similar enough that the converged 
> electron density of one should be a good starting point for the next. By 
> analogy with AIMD calculations I have run on the same system, I estimate 
> that using this information could decrease the cost of the calculation by 
> up to 80%. But FARMING doesn't know that, so each calculation starts 
> completely from scratch. 
> The result is that FARMING only gives a small speedup compared to running 
> separate CP2K jobs for each input point. Does anyone know of a better (i.e. 
> more efficient) way to set up these calculations? 
> The only other thing I could think of would be using BAND with 0 
> optimisation steps and K_SPRING 0, treating each configuration of my input 
> as a separate replica. I don't know if that would give me the information I 
> want but if it did then it would fix at least points 1 and 2 of my list 
> above. If anyone has tried something like that before, please let me know 
> how you got on. 
> I'm hoping that there's a straightforward way to perform this task and I 
> just haven't found it in the documentation. Please point me to the relevant 
> page if so. 
> Thanks, and best wishes, 
> Sam 
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