Dear Iannuzzi<div><br /></div><div>Thank your for your explanations.</div><div>According to your words, I guess the detailed ways is to do SGCPMD firstly to get a series of trajectories, and then to computer energy and forces at corresponding trajectories using BOMD. If so, the BOMD values are a series of single point energy computations. Is it right ?</div><div><br /></div><div>Best regards,</div><div>Yue</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月30日星期五 UTC+9 20:10:04<Marcella Iannuzzi> 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;">Dear Moon<div><br></div><div>this is not true, obviously we are talking of same computational settings, as basis sets, cutoff, pseudo potential etc. </div><div>In this case the forces should be the same but for the sgcp deviation, which anyway should be normally distributed.</div><div><br></div><div>Kind regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, December 30, 2022 at 1:25:08 AM UTC+1 <a href data-email-masked rel="nofollow">yue...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear lannuzzi<div><br></div><div>Thank you for careful comments on SGCP settings.</div><div>As you said, the accuracy of the SGCP should be determined by comparing with BO values at the same coordinates.</div><div>But even among BO simulations with different parameters, the lines of energy and forces may change.</div><div>So how can I compare SGCP values with BO values ?</div><div><br></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 18:46:45<Marcella Iannuzzi> 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>Dear Dmitrii</div><div><br></div>The parameters are determined by testing. <div>One has to find the conditions for which the noise term generates the correct average temperature, as measured by the equipartition theorem.</div><div>This leads to the correct sampling. </div><div>Gamma should be small, as long as the error in the forces is small. Under these conditions the dynamical properties are correct. </div><div>The first term of comparison to determine the accuracy of the SGCP description is obtained from the deviations in energy and forces with respect to the BO values at the same coordinates.<br></div><div>The force deviation has to have a vanishing average, and also that the distribution of errors should be Gaussian.<br></div><div><br></div><div>Regards</div><div>Marcella</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, November 27, 2022 at 3:19:47 AM UTC+1 <a rel="nofollow">dresear...@gmail.com</a> wrote:<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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://npt.xyz&source=gmail&ust=1674561108690000&usg=AOvVaw1ETsAR6lcu7RU-pVnC_gTf">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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/topic/cp2k/dZWkRW-Frqg/unsubscribe&source=gmail&ust=1674561108690000&usg=AOvVaw2LgRagpVE8ChXyRDtRQp5l">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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.</div><div dir="auto">To view this discussion on the 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