Dear cp2k users,<div> </div><div>I have met serious problem with cp2k running AIMD. I complied CP2K 2023.1 with gcc.9.3.0 and intelmpi. First, I ran the test1.inp file and found that after 20 electronic steps, the <a style="cursor: pointer;">computation time</a> suddenly increased for each step, and the time became increasingly longer, making it impossible to proceed. However, this problem did not occur on the supercomputer cluster. I have attached the output file, cp2k1.out, to this email.</div>Afterwards, I set export OMP_NUM_THREADS=1 and export TF_INTRA_OP_PARALLELISM=0, and ran the same <a style="cursor: pointer;">input file</a>, cp2k2.out, starting from one electronic step. However, the computation time dramatically increased. I suspect it's a problem with my computer, but I can't find any solutions. Can the developers of CP2K help me with this issue? Thanks, Tieyuan BIAN<div> </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/33d8d3a0-9593-4b0f-984a-645e5a93387dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/33d8d3a0-9593-4b0f-984a-645e5a93387dn%40googlegroups.com</a>.