[CP2K-user] [CP2K:20544] Problem with conda

[Matteo]

3)Can I use GPU in AIMD run ?

Il giorno sabato 10 agosto 2024 alle 14:10:36 UTC+2 Matteo ha scritto:

> Thank you. Now it seems working. I have other two questions about 
> ab-initio MD.
> 1)I have a box with around 200 atoms of a ionic liquid. Which combination 
> of DFT Functional and basis set do you suggest for achiving a fast Ab 
> initio MD to arrive at around 30 ps ?
> 2)How parallelize efficiently CP2K. It is better OpenMP or a combination 
> with MPI ?
>
> Il giorno giovedì 8 agosto 2024 alle 13:56:03 UTC+2 Jürg Hutter ha scritto:
>
>> Hi 
>>
>> you should have a file "dftd3.dat" in the directory 
>>
>> /home/matteo/anaconda3/share/cp2k/data 
>>
>> At least that seems to be the directory your conda-cp2k executable is 
>> searching. 
>>
>> regards 
>> JH 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Matteo <mafa... at gmail.com> 
>> Sent: Thursday, August 8, 2024 11:49 AM 
>> To: cp2k 
>> Subject: [CP2K:20536] Problem with conda 
>>
>> I tried to install CP2K with anaconda 3 
>> I used the command 
>> conda install conda-forge::cp2k 
>>
>> If I run a AIMD that on another machine works I have this error: 
>>
>> At line 2328 of file 
>> /home/conda/feedstock_root/build_artifacts/cp2k_1723006687988/work/build/src/qs_dispersion_pairpot.F 
>> (unit = 1, file = '/home/matteo/anaconda3/share/cp2k/data') 
>> Fortran runtime error: End of file 
>>
>> Error termination. Backtrace: 
>> #0 0x148c208a0ad1 in list_formatted_read_scalar 
>> at ../../../libgfortran/io/list_read.c:2378 
>> #1 0x148c220f6b60 in dftd3_c6_param 
>> at 
>> /usr/local/src/conda/cp2k-2024.2/build/src/qs_dispersion_pairpot.F:2328 
>> #2 0x148c2210bf3b in 
>> __qs_dispersion_pairpot_MOD_qs_dispersion_pairpot_init 
>> at /usr/local/src/conda/cp2k-2024.2/build/src/qs_dispersion_pairpot.F:172 
>> #3 0x148c22154839 in qs_init_subsys 
>> at /usr/local/src/conda/cp2k-2024.2/build/src/qs_environment.F:1263 
>> #4 0x148c22155914 in __qs_environment_MOD_qs_init 
>> at /usr/local/src/conda/cp2k-2024.2/build/src/qs_environment.F:367 
>> #5 0x148c21450576 in __f77_interface_MOD_create_force_env 
>> at /usr/local/src/conda/cp2k-2024.2/build/src/f77_interface.F:808 
>> #6 0x148c2389ab91 in cp2k_run 
>> at /usr/local/src/conda/cp2k-2024.2/build/src/start/cp2k_runs.F:313 
>> #7 0x148c2389f520 in __cp2k_runs_MOD_run_input 
>> at /usr/local/src/conda/cp2k-2024.2/build/src/start/cp2k_runs.F:968 
>> #8 0x563e4ce7fa16 in cp2k 
>> at /usr/local/src/conda/cp2k-2024.2/src/start/cp2k.F:379 
>> #9 0x563e4ce7e070 in main 
>> at /usr/local/src/conda/cp2k-2024.2/src/start/cp2k.F:44 
>> How can I solve it ? 
>> It is a cluster with Fedora installed. 
>>
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>>
>

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