3)Can I use GPU in AIMD run ? <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno sabato 10 agosto 2024 alle 14:10:36 UTC+2 Matteo ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Thank you. Now it seems working. I have other two questions about ab-initio MD.<div>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 ?</div><div>2)How parallelize efficiently CP2K. It is better OpenMP or a combination with MPI ? </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 8 agosto 2024 alle 13:56:03 UTC+2 Jürg Hutter ha scritto: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Matteo <<a rel="nofollow">mafa...@gmail.com</a>> 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. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a0322215-d1f8-4233-a807-7ea69fa15832n%40googlegroups.com" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/a0322215-d1f8-4233-a807-7ea69fa15832n%2540googlegroups.com&source=gmail&ust=1723378238848000&usg=AOvVaw1A8fDUttW-g6KEhtxL8W0q">https://groups.google.com/d/msgid/cp2k/a0322215-d1f8-4233-a807-7ea69fa15832n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/a0322215-d1f8-4233-a807-7ea69fa15832n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/a0322215-d1f8-4233-a807-7ea69fa15832n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1723378238848000&usg=AOvVaw242whcGxnFB1yLCdZG6m9S">https://groups.google.com/d/msgid/cp2k/a0322215-d1f8-4233-a807-7ea69fa15832n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a3e4daa0-c17f-45c1-b8f3-858976ef6cacn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/a3e4daa0-c17f-45c1-b8f3-858976ef6cacn%40googlegroups.com</a>.