[CP2K-user] [CP2K:20543] Problem with conda

[Matteo]

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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