<div dir="ltr">My system is a 128 water box, see input file below for the rest of the details. I'm running on Edison (Cray XC30) at NERSC https://www.nersc.gov/users/computational-systems/edison/<div><br></div><div>I'm running a 2nd generation Car-Parrinello molecular dynamics scheme (http://pubs.acs.org/doi/abs/10.1021/ct800417q)<br><div><br></div><div>Starting with the same input, sometimes once the restart history is filled each step stays around ~5-6s and I obtain what seems to be optimal timing. Sometimes however, the timing for certain steps spikes way up (see attached .ener files for details). Does anyone know why this happens and how it could possibly be avoided?</div></div><div><br></div><div><div>&FORCE_EVAL</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>METHOD Quickstep</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&DFT</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>UKS</div><div> WFN_RESTART_FILE_NAME /global/u1/a/amelcher/restarts_data/new2CPMD/128equil2CPMD-RESTART.wfn</div><div> BASIS_SET_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/GTH_POTENTIALS</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&MGRID</div><div> NGRIDS 4</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>CUTOFF 320</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END MGRID</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&QS</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>WF_INTERPOLATION ASPC</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>EXTRAPOLATION_ORDER 7</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END QS</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&SCF</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>EPS_SCF 1.0E-7</div><div> EPS_SCF_HIST 1.0E-5</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>SCF_GUESS atomic</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>MAX_SCF 40</div><div> MAX_SCF_HIST 1</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&OT T</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>PRECONDITIONER FULL_KINETIC</div><div> ALGORITHM IRAC</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>MINIMIZER DIIS</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span> STEPSIZE 0.1</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END OT</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 50</div><div> &END OUTER_SCF</div><div> &PRINT</div><div> &RESTART_HISTORY</div><div> ADD_LAST NUMERIC</div><div> BACKUP_COPIES 7</div><div> FILENAME =/global/u1/a/amelcher/newirac/128equil2CPMD-RESTART.wfn</div><div> &EACH</div><div> __ROOT__ 1</div><div> MD 1</div><div> QS_SCF 0</div><div> &END EACH</div><div> &END RESTART_HISTORY</div><div> &END PRINT</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END SCF</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&XC</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&XC_FUNCTIONAL PBE</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END XC_FUNCTIONAL</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END XC</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&PRINT</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END PRINT</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END DFT</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&SUBSYS</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&CELL</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>ABC 15.745248 15.745248 15.745248</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END CELL</div><div> &TOPOLOGY</div><div> COORDINATE XYZ</div><div> COORD_FILE_NAME /global/u1/a/amelcher/coord_files/128water.xyz</div><div> &END TOPOLOGY</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>&KIND O</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>BASIS_SET TZV2P-GTH</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>POTENTIAL GTH-PBE-q6</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END KIND</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&KIND H</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>BASIS_SET TZV2P-GTH</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>POTENTIAL GTH-PBE-q1</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END KIND</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>PROJECT 128equil2CPMD</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>RUN_TYPE MD</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&MOTION</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&MD</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>ENSEMBLE LANGEVIN</div><div> &LANGEVIN</div><div> GAMMA 1.35E-5</div><div> NOISY_GAMMA 8.65E-5</div><div> &END LANGEVIN</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>STEPS 1000000</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>TIMESTEP 0.5</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span>&END MD</div><div>&END MOTION</div></div><div><br></div></div>