Problem with conda

[Matteo]

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.

[Jürg Hutter]

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...@googlegroups.com <cp...@googlegroups.com> on behalf of Matteo <mafa...@gmail.com>
Sent: Thursday, August 8, 2024 11:49 AM
To: cp2k
Subject: [CP2K:20536] Problem with conda

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[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 ?

[Matteo]

3)Can I use GPU in AIMD run ?