Hi,<div> </div><div>I'm new to CP2K and trying to setup an AIMD simulation for 1 Mn2+ and 69 water molecules. The job runs on 144 cpus with 5GB/cpu memory.</div><div>I noticed that after hundreds of MD steps, the calculation time for each step increases from 4-8 s/step to tens of seconds. I even got 2453 seconds and 5114 seconds for two steps.</div><div>The 2453s long step took 2 SCF steps:</div><div> 1 OT DIIS 0.15E+00 1.7 0.00001472 -1292.4330648654 -1.29E+03 2 OT DIIS 0.15E+00 667.8 0.00000884 -1292.4330876796 -2.28E-05 </div><div>The 5114s long step took 3 SCF steps:</div><div> 1 OT DIIS 0.15E+00 2766.3 0.00002727 -1292.4373004578 -1.29E+03 2 OT DIIS 0.15E+00 154.7 0.00001826 -1292.4373848508 -8.44E-05 3 OT DIIS 0.15E+00 1.7 0.00000377 -1292.4374551945 -7.03E-05 </div><div>I also remember that previous runs with 3 GB/cpu or less stopped with out-of-memory error after hundreds of steps.</div><div>I pasted my input file contents below. Any help is greatly appreciated. </div><div>Also, any suggestions on cutoff, basis and functional (as well as any other aspects) are greatly appreciated. </div><div> </div><div>Best,</div><div>Zhuoran</div><div> </div><div>&GLOBAL PROJECT mn_water_nvt RUN_TYPE MD PRINT_LEVEL MEDIUM FFTW_PLAN_TYPE EXHAUSTIVE &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &KIND Mn ELEMENT Mn BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q15 &END KIND &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &CELL SYMMETRY CUBIC ABC 12.777326 12.777326 12.777326 &END CELL &COORD @INCLUDE ../mn_water_aimd_init.xyz &END COORD &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE +2 MULTIPLICITY 6 UKS &QS EPS_DEFAULT 1.0E-12 EPS_PGF_ORB 1.0E-07 &END QS &MGRID NGRIDS 4 CUTOFF 450 REL_CUTOFF 60 &END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END XC_GRID &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 100 &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS ENERGY_GAP 0.001 &END OT &OUTER_SCF MAX_SCF 50 EPS_SCF 1.0E-5 &END &PRINT &RESTART &EACH MD 1000 &END EACH &END &END &END SCF &END DFT &PRINT &GRID_INFORMATION ON &END GRID_INFORMATION &END PRINT &END FORCE_EVAL &MOTION &MD ENSEMBLE NVT STEPS 10000 TIMESTEP 0.5 TEMPERATURE 300 &THERMOSTAT TYPE NOSE REGION MASSIVE &NOSE LENGTH 6 MTS 4 TIMECON 10.00 YOSHIDA 9 &END NOSE &END THERMOSTAT &END MD &PRINT &RESTART BACKUP_COPIES 0 &EACH MD 1000 &END EACH &END RESTART &RESTART_HISTORY &EACH MD 0 &END EACH &END RESTART_HISTORY &TRAJECTORY FORMAT XYZ &EACH MD 1 &END EACH ADD_LAST NUMERIC &END TRAJECTORY &STRESS &EACH MD 1 &END EACH ADD_LAST NUMERIC &END STRESS &END PRINT &END MOTION &EXT_RESTART RESTART_FILE_NAME mn_water_nvt.restart &END </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/aff5ccfe-f185-4674-8e7a-3cf4c70878aen%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/aff5ccfe-f185-4674-8e7a-3cf4c70878aen%40googlegroups.com</a>.