Hello, are your sure that you had set SGCP MD correctly?<div>I think your input file just shows a BOMD with using Langevin ensemble.</div><div>Some input files show that the MAX_SCF_HISTORY parameter should be used to limit convergence times in SGCP MD.</div><div><br /></div><div>Best regards,</div><div>Moon<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年11月27日星期日 UTC+9 11:19:47<dresear...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto"><div dir="auto"><br></div><div dir="auto">Dear CP2k community,</div><div dir="auto"><br></div><div dir="auto">I am trying to run the 2nd order CPMD. I have ionic liquid system in NVT ensemble. </div><div dir="auto">Could you please advice how to select GAMMA and NOISY_GAMMA?</div><div dir="auto"><br></div><div dir="auto">Also in this section below.</div><div dir="auto"><br></div><div dir="auto">&MOTION</div><div dir="auto"> &MD</div><div dir="auto"> ENSEMBLE LANGEVIN</div><div dir="auto"> ...</div><div dir="auto"> &LANGEVIN</div><div dir="auto"> GAMMA 0.001</div><div dir="auto"> &END LANGEVIN</div><div dir="auto"> ...</div><div dir="auto"> &END MD</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">I have my BOMD script below.</div><div dir="auto"><br></div><div dir="auto">Many thanks,</div><div dir="auto">Dmitrii</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">&FORCE_EVAL</div><div dir="auto"> METHOD QS</div><div dir="auto"> &DFT</div><div dir="auto"> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div dir="auto"> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div dir="auto"> CHARGE 0</div><div dir="auto"> MULTIPLICITY 1</div><div dir="auto"> &MGRID</div><div dir="auto"> CUTOFF 400</div><div dir="auto"> NGRIDS 4</div><div dir="auto"> REL_CUTOFF 40</div><div dir="auto"> &END MGRID</div><div dir="auto"> &QS</div><div dir="auto"> METHOD GAPW</div><div dir="auto"> EPS_DEFAULT 1.0E-12</div><div dir="auto"> EXTRAPOLATION ASPC</div><div dir="auto"> EXTRAPOLATION_ORDER 3</div><div dir="auto"> &END</div><div dir="auto"> &SCF</div><div dir="auto"> SCF_GUESS ATOMIC</div><div dir="auto"> EPS_SCF 1.0E-6</div><div dir="auto"> MAX_SCF 15</div><div dir="auto"> &OT</div><div dir="auto"> MINIMIZER DIIS</div><div dir="auto"> PRECONDITIONER FULL_KINETIC</div><div dir="auto"> &END OT</div><div dir="auto"> &OUTER_SCF</div><div dir="auto"> EPS_SCF 1.0E-6</div><div dir="auto"> MAX_SCF 20</div><div dir="auto"> &END</div><div dir="auto"> &PRINT</div><div dir="auto"> &RESTART</div><div dir="auto"> &EACH</div><div dir="auto"> MD 0</div><div dir="auto"> &END EACH</div><div dir="auto"> &END</div><div dir="auto"> &END</div><div dir="auto"> &END SCF</div><div dir="auto"> </div><div dir="auto"> &XC</div><div dir="auto"> &XC_FUNCTIONAL BLYP</div><div dir="auto"> &END XC_FUNCTIONAL</div><div dir="auto"> &XC_GRID</div><div dir="auto"> XC_DERIV NN10_SMOOTH</div><div dir="auto"> XC_SMOOTH_RHO NN10</div><div dir="auto"> &END XC_GRID</div><div dir="auto"> &vdW_POTENTIAL</div><div dir="auto"> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div dir="auto"> &PAIR_POTENTIAL</div><div dir="auto"> PARAMETER_FILE_NAME dftd3.dat</div><div dir="auto"> TYPE DFTD3</div><div dir="auto"> REFERENCE_FUNCTIONAL BLYP</div><div dir="auto"> &END PAIR_POTENTIAL</div><div dir="auto"> &END vdW_POTENTIAL</div><div dir="auto"> &END XC</div><div dir="auto"> &POISSON</div><div dir="auto"> PERIODIC xyz</div><div dir="auto"> POISSON_SOLVER PERIODIC</div><div dir="auto"> &END POISSON</div><div dir="auto"> &END DFT</div><div dir="auto"> &SUBSYS</div><div dir="auto"> &CELL</div><div dir="auto"> ABC 19.3457 19.3457 19.3457</div><div dir="auto"> PERIODIC xyz</div><div dir="auto"> &END CELL</div><div dir="auto"> &TOPOLOGY</div><div dir="auto"> COORD_FILE_NAME <a href="http://npt.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://npt.xyz&source=gmail&ust=1673509877514000&usg=AOvVaw0JIA-AejmbptTGfrY6W0aw">npt.xyz</a></div><div dir="auto"> COORD_FILE_FORMAT XYZ</div><div dir="auto"> &END TOPOLOGY</div><div dir="auto"> &KIND H </div><div dir="auto"> BASIS_SET TZV2P-MOLOPT-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q1 </div><div dir="auto"> &END KIND</div><div dir="auto"> &KIND Al</div><div dir="auto"> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q3</div><div dir="auto"> &END KIND</div><div dir="auto"> &KIND F</div><div dir="auto"> BASIS_SET TZVP-MOLOPT-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q7</div><div dir="auto"> &END KIND</div><div dir="auto"> &KIND O</div><div dir="auto"> BASIS_SET TZVP-MOLOPT-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q6</div><div dir="auto"> &END KIND</div><div dir="auto"> &KIND C</div><div dir="auto"> BASIS_SET TZVP-MOLOPT-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q4</div><div dir="auto"> &END KIND</div><div dir="auto"> &KIND S</div><div dir="auto"> BASIS_SET TZVP-MOLOPT-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q6</div><div dir="auto"> &END KIND</div><div dir="auto"> &KIND N</div><div dir="auto"> BASIS_SET TZVP-MOLOPT-GTH</div><div dir="auto"> POTENTIAL GTH-BLYP-q5</div><div dir="auto"> &END KIND</div><div dir="auto"> &END SUBSYS</div><div dir="auto">&END FORCE_EVAL</div><div dir="auto"><br></div><div dir="auto">&GLOBAL</div><div dir="auto"> PROJECT IL_nvt</div><div dir="auto"> RUN_TYPE MD</div><div dir="auto"> PRINT_LEVEL LOW</div><div dir="auto"> FFTW_PLAN_TYPE EXHAUSTIVE</div><div dir="auto">&END GLOBAL</div><div dir="auto">&MOTION</div><div dir="auto"> &MD</div><div dir="auto"> ENSEMBLE NVT</div><div dir="auto"> STEPS 2000</div><div dir="auto"> TIMESTEP 0.5</div><div dir="auto"> &THERMOSTAT</div><div dir="auto"> TYPE NOSE</div><div dir="auto"> REGION MASSIVE</div><div dir="auto"> &NOSE</div><div dir="auto"> TIMECON 10.00</div><div dir="auto"> &END NOSE</div><div dir="auto"> &END THERMOSTAT</div><div dir="auto"> TEMPERATURE 303</div><div dir="auto"> &END MD</div><div dir="auto"> &PRINT</div><div dir="auto"> &TRAJECTORY</div><div dir="auto"> &EACH</div><div dir="auto"> MD 1</div><div dir="auto"> &END EACH</div><div dir="auto"> &END TRAJECTORY</div><div dir="auto"> &VELOCITIES OFF</div><div dir="auto"> &END VELOCITIES</div><div dir="auto"> &FORCES OFF</div><div dir="auto"> &END FORCES</div><div dir="auto"> &RESTART_HISTORY</div><div dir="auto"> &EACH</div><div dir="auto"> MD 500</div><div dir="auto"> &END EACH</div><div dir="auto"> &END RESTART_HISTORY</div><div dir="auto"> &RESTART</div><div dir="auto"> BACKUP_COPIES 3</div><div dir="auto"> &EACH</div><div dir="auto"> MD 1</div><div dir="auto"> &END EACH</div><div dir="auto"> &END RESTART</div><div dir="auto"> &END PRINT</div><div dir="auto">&END</div><div dir="auto">&EXT_RESTART</div><div dir="auto"> RESTART_FILE_NAME nvt-1.restart</div><div dir="auto">&END</div><div dir="auto"><br></div><div dir="auto">--</div><div dir="auto">You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.</div><div dir="auto">To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/dZWkRW-Frqg/unsubscribe" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/topic/cp2k/dZWkRW-Frqg/unsubscribe&source=gmail&ust=1673509877514000&usg=AOvVaw0rryMtyYFao22I0nwBvIH5">https://groups.google.com/d/topic/cp2k/dZWkRW-Frqg/unsubscribe</a>.</div><div dir="auto">To unsubscribe from this group and all its topics, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.</div><div dir="auto">To view 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