[CP2K-user] [CP2K:22017] Re: Python ase-CP2K communication stalls

[Ioachim Dusa]

In addition to above: I have added to the cp2k.py send function a flush, 
i.e. : 

        self._child.stdin.write(line + '\n')

        self._child.stdin.flush()

The programme is still stuck, however it is now waiting for the forces to 
be transferred. 

Sending: GET_E 1

Received: -1.1265646679912E+04

Received: * READY

Sending: GET_F 1

Ioachim Dusa schrieb am Freitag, 2. Januar 2026 um 10:27:10 UTC:

> Dear cp2k community, 
>
> happy new year!
>
> I am having trouble with the calculator implementation of cp2k in ase, 
> which I use for structure relaxation of a system with about 200 atoms. 
> Here, after a few relaxation steps the program freezes, without yielding 
> any errors. In a nutshell I am using the cp2k ase calculator coupled with 
> BFGSLineSearch: (see attached relax.py script)
>
> cp2k_calc = CP2K(
>
>     print_level="LOW",
>
>     debug=*True*,
>
>     auto_write=*True*,
>
>     set_pos_file=*True*,
>
>     basis_set=*None*,
>
>     inp=cp2k_inp,
>
>     command="srun --cpus-per-task=8 cp2k_shell.psmp",
>
>     max_scf=30,                
>
>     basis_set_file=*None*,      
>
>     potential_file=*None*,       
>
>     pseudo_potential=*None*,    
>
>     xc=*None*
>
> )
>
> # ATTACH THE CALCULATOR 
>
> ecf = UnitCellFilter(atoms, mask=[1, 1, 0, 0, 0, 1], 
> scalar_pressure=pressure * to_eV_per_A3)
>
> opt = BFGSLineSearch(ecf, trajectory=f"{seed}-opt.traj", logfile=f
> "{seed}-opt.log")
>
> conv = opt.run(fmax=2e-4, steps=2000)
>
>
> This yields the log file: 
> .....
>
> BFGSLineSearch:   25[ 42] 22:35:49   -11251.564792       0.0208
>
> BFGSLineSearch:   26[ 44] 22:37:14   -11251.564866       0.0243
>
> BFGSLineSearch:   27[ 46] 22:38:34   -11251.564972       0.0113
>
> BFGSLineSearch:   28[ 48] 22:39:57   -11251.564986       0.0129
>
> BFGSLineSearch:   29[ 49] 22:40:49   -11251.565118       0.0148
>
> BFGSLineSearch:   30[ 55] 22:43:39   -11251.565136       0.0148
>
> where at this point the computation freezes. 
> At first I thought that the problem might be related to these posts (
> https://groups.google.com/g/cp2k/c/QJ7AvFvWxio, 
> https://groups.google.com/g/cp2k/c/2C7_YEHFKPg/m/DfUyEZo9AwAJ), where the 
> issues came from the communication of the positions over stdin stdout, 
> which made troubles with the openMPI library. However, as seen above, I am 
> using the set_pos_file option and also the debugging output seems to point 
> out that the program is waiting for the energy to be transferred: 
>
> Writing restart to:  cp2k 
>
> system_changes: ['cell', 'positions']
>
> Sending: UNITS_EV_A
>
> Received: * READY
>
> Sending: SET_CELL 1
>
> Sending: 1.461098823523022006e+01 -4.272432504248221269e-02 
> 0.000000000000000000e+00
>
> Sending: 4.368728107838069918e-02 1.478971208354484723e+01 
> 0.000000000000000000e+00
>
> Sending: 0.000000000000000000e+00 0.000000000000000000e+00 
> 1.500000000000000000e+01
>
> Received: * READY
>
> Sending: SET_POS_FILE cp2k.pos 1
>
> Received: 5.9071093868361E-02
>
> Received: * READY
>
> Sending: EVAL_EF 1
>
> Received: * READY
>
> Sending: GET_E 1
>
> Regarding the cp2k output file (see attached) it is stuck after the SCF 
> convergence at the line 
>
>  Total energy:                               -414.00490349713448
>
> Any help is appreciated, thank you very much! 
> Best,
> Ioachim
>

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