[CP2K-user] [CP2K:21747] MD dftd4 in version 2025.1

[Johann Pototschnig]

You could try switching off the reference code:
https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#CP2K_INPUT.ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D4_REFERENCE_CODE

D4_REFERENCE_CODE .FALSE.

but I am not certain, if it will improve. 

At the the end of the output there is timing information, e.g.:
------------------------------------------------------------------------------- 

 -                                                                         
    - 
 -                                T I M I N G                               
   - 
 -                                                                         
    - 
 ------------------------------------------------------------------------------- 

 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL 
TIME 
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE 
 MAXIMUM 
 CP2K                                 1  1.0    0.005    0.005    1.673   
 1.673 
 qs_energies                         25  2.0    0.001    0.001    1.659   
 1.659 
 scf_env_do_scf                      25  3.0    0.000    0.000    1.384   
 1.384 
 scf_env_do_scf_inner_loop          377  4.1    0.027    0.027    1.382   
 1.382 
 qs_scf_new_mos                     377  5.1    0.003    0.003    1.266   
 1.266 
...


Can you provide this.

It can be adjusted via:
&GLOBAL &TIMINGS THRESHOLD 0.1 &END TIMINGS &END GLOBAL

https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/TIMINGS.html


On Wednesday, August 13, 2025 at 9:44:39 AM UTC+2 Que Zhu wrote:

> CPK7 is so old.Why not try the latest version?
>
>
> Somayeh Ahmadkhani <so.ahm... at gmail.com> 于2025年8月12日周二 15:23写道：
>
>> Dear CP2K developers and users,
>>
>> I am running CP2K for a water system containing approximately 2,600 
>> molecules.
>> With CP2K version 7, I was able to save around 50 steps in a 12-hour run. 
>> However, after switching to a newer version, I now obtain data for only 2 
>> steps in the same 12-hour period. Furthermore, when using the DFT-D4 
>> correction, I can only obtain 1 step per 12 hours.
>>
>> Could you please help me understand and resolve this performance issue?
>> I have attached my SBATCH script and input file for more details, in case 
>> they are useful.
>>
>> Thank you in advance for your support.
>>
>> Best regards,
>> my SBATCH script is as follows
>>
>> #!/bin/bash
>>
>> #SBATCH --job-name=cp2k
>>
>> #SBATCH --ntasks=64
>>
>> #SBATCH --mem=300G
>>
>> #SBATCH --nodes=4
>>
>> #SBATCH --time=12:00:00
>>
>> #SBATCH --error=cp2k_job.err
>>
>> module load intel/
>>
>> module load impi/2021.14
>>
>> module load cp2k/2025.1
>>
>> export *OMP_NUM_THREADS*=1
>>
>> ulimit -s unlimited
>>
>> mpirun  cp2k.psmp -i PBE_water.inp -o out_put.out
>>
>> -- 
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>> .
>>
>

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