<div dir="ltr">Hi all,<div> </div><div>I am trying to run the following CDFT tutorial (https://www.cp2k.org/howto:cdft) for water dimers on my university's cluster and am getting an error I do not understand. For clarity, the issue is not with submitting the file, but with CP2K itself. I have also successfully completed the tutorial locally, which is another reason I am confused by the error.</div><div> </div><div>My process for running this on the cluster was as follows:</div><div> -Duplicate the energy.bash script and modify it to generate a series of input files (one for each cp2k run)</div><div> -Modify the slurm file to submit each input file individually (i.e. Rather than running them with a single bash script as when running locally, I wanted to run each input with its own submission to the cluster)</div><div> </div><div>I have attached the relevant files.</div><div> </div><div>I am able to run the first calculation (energy_run_standard.inp) successfully, but when I try to run the second one (energy_run_cte_noadj.inp) I get the following error:</div><div> </div><div> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #ffffff; background-color: #323232} p.p2 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #ffffff; background-color: #323232; min-height: 13.0px} span.s1 {font-variant-ligatures: no-common-ligatures} </style> Possible matches for unknown keyword MAX_LS keyword MAX_LS in section %__ROOT__%FORCE_EVAL%DFT%SCF%OUTER_SCF%CDFT_OPT score: 44 keyword MAX_LS in section %__ROOT__%FORCE_EVAL%DFT%QS%CDFT%OUTER_SCF%CDFT_OPT score: 44 keyword MAX_LS in section %__ROOT__%FORCE_EVAL%DFT%XAS%SCF%OUTER_SCF%CDFT_OPT score: 44 keyword MAX_SCF in section %__ROOT__%FORCE_EVAL%DFT%SCF%OUTER_SCF score: 13 keyword MAX_SCF in section %__ROOT__%FORCE_EVAL%DFT%QS%CDFT%OUTER_SCF score: 13 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword MAX_LS in section OUTER_SCF * * | * * O/| * * /| | * * / \ input/input_parsing.F:246 * ******************************************************************************* ===== Routine Calling Stack ===== 7 section_vals_parse 6 section_vals_parse 5 section_vals_parse 4 section_vals_parse 3 section_vals_parse 2 section_vals_parse 1 read_input <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #ffffff; background-color: #323232} p.p2 {margin: 0.0px 0.0px 0.0px 0.0px; font: 11.0px Menlo; color: #ffffff; background-color: #323232; min-height: 13.0px} span.s1 {font-variant-ligatures: no-common-ligatures} </style> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div> </div><div>I checked my input files, and MAX_LS is never called in either of those sections.</div><div> </div><div>Any help in understanding this would be greatly appreciated!</div><div> </div><div>Regards,</div><div> Brian</div></div>