<div dir="ltr">dear Marcella,<div><br></div><div>Thanks for your reply! I also realized that the CV remains constant to 1, so I should alter the related parameters until it's decreasing to nearly 0, right? Then how about the other errors in my input, could you please help me point them out? I may not be sensitive enough to find these errors since I'm still new to cp2k, thank you so much!</div><div><br></div><div>Regards</div><div>Yang</div><br>On Monday, October 7, 2019 at 7:24:31 PM UTC+9, Marcella Iannuzzi wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div><br></div><div><br></div>There are several errors in your input, starting from the chosen CV, which is a constant equal 1 according to the given definition. It is a good practice to run not-accelerated MD first to identify the right CVs and related parameters for metadynamics. <div>Regards</div><div>Marcella<br><div><br>On Monday, October 7, 2019 at 7:16:18 AM UTC+2, Yang Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">dear cp2k users,<div>recently I've been learning metadynamics, and I want to do some work similar to this image attached, but my complex molecule keeps moving around low energy position (1) within 4 ps run, instead of moving towards another cage far from Al as it showed in this image. I would be very grateful if you could help me solve this problem!</div><div><br></div><p style="text-align:center;clear:both"><img src="https://groups.google.com/group/cp2k/attach/9d7f64dce0e43/%E5%9B%BE1.png?part=0.3&view=1&authuser=1" alt="图1.png" width="320" height="158" style="margin-left:1em;margin-right:1em"></p><p style="text-align:left;clear:both">here's my input and COLVAR.metadynLog I used,</p><p style="text-align:left;clear:both"><br></p><p style="text-align:left;clear:both"><br></p><p style="text-align:left;clear:both"><br></p><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div>@IF ( ${METHOD_TO_USE} == DFT )</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ${LIBPATH}/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ${LIBPATH}/GTH_POTENTIALS</div><div> &MGRID</div><div> NGRIDS 5</div><div> CUTOFF 200</div><div> &END MGRID</div><div> &QS</div><div> METHOD GPW</div><div> MAP_CONSISTENT</div><div> EXTRAPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div><div> &END QS</div><div><br></div><div> &SCF</div><div> MAX_SCF 30</div><div> EPS_SCF 1.0E-5</div><div> SCF_GUESS ATOMIC</div><div> &OT</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER DIIS</div><div> N_DIIS 7</div><div> &END OT</div><div><br></div><div> &OUTER_SCF</div><div> MAX_SCF 3</div><div> EPS_SCF 1.0E-05</div><div> &END OUTER_SCF</div><div><br></div><div> &PRINT</div><div> &RESTART</div><div> LOG_PRINT_KEY</div><div> &END</div><div> &END</div><div> &END SCF</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div><br></div><div> &POISSON</div><div> POISSON_SOLVER MT</div><div> PERIODIC NONE</div><div> &MT</div><div> &END</div><div> &END</div><div> &END DFT</div><div>@ENDIF</div><div>@IF ( ${METHOD_TO_USE} == SE )</div><div> &DFT</div><div> CHARGE 0</div><div> &QS</div><div> METHOD PM6</div><div> &SE</div><div> RC_INTERACTION [angstrom] 50.0</div><div> RC_COULOMB [angstrom] 50.0</div><div> RC_RANGE [angstrom] 0.0</div><div> &END</div><div> &END QS</div><div> &SCF</div><div> MAX_SCF 30</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS ATOMIC</div><div> &OT </div><div> MINIMIZER DIIS</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> &END</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 5</div><div> &END</div><div> &PRINT</div><div> &RESTART OFF</div><div> &END</div><div> &RESTART_HISTORY OFF</div><div> &END</div><div> &END</div><div> &END SCF</div><div> &END DFT</div><div>@ENDIF</div><div><br></div><div>&SUBSYS</div><div> &CELL</div><div> ABC 11.724228 11.763936 11.722788</div><div> PERIODIC XYZ</div><div> &END CELL</div><div><br></div><div> &TOPOLOGY</div><div> CONNECTIVITY OFF</div><div> COORD_FILE ${cp2k_path}/dif_Al/dif_Al_<wbr>nvt.xyz</div><div> COORDINATE XYZ</div><div> &END TOPOLOGY</div><div><br></div><div>@IF ( ${METHOD_TO_USE} == DFT )</div><div> &KIND Si</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div><br></div><div> &KIND Al</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q3</div><div> &END KIND</div><div><br></div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div><br></div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div><br></div><div> &KIND Cu</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div><br></div><div>@ENDIF</div><div><br></div><div> &COLVAR</div><div> &COORDINATION</div><div> KINDS_FROM Cu</div><div> KINDS_TO Al</div><div> R_0 [angstrom] 5.03</div><div> NN 6</div><div> ND 6</div><div> &END COORDINATION</div><div> &END COLVAR</div><div><br></div><div> &END SUBSYS</div><div><br></div><div>&END FORCE_EVAL</div><div><br></div><div>&GLOBAL</div><div> PROJECT dif_Al_mtd</div><div> RUN_TYPE MD</div><div> PRINT_LEVEL LOW</div><div> WALLTIME 80000</div><div>&END GLOBAL</div><div><br></div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE NVT</div><div> STEPS 50000</div><div> TIMESTEP 0.8</div><div> TEMPERATURE 1173.0</div><div> TEMP_TOL 100</div><div> &THERMOSTAT</div><div> &NOSE</div><div> LENGTH 3</div><div> YOSHIDA 3</div><div> TIMECON 100.0</div><div> MTS 2</div><div> &END NOSE</div><div> &END</div><div> ANGVEL_ZERO</div><div> COMVEL_TOL 2.0E-7</div><div><br></div><div> &PRINT</div><div> &ENERGY</div><div> &EACH</div><div> MD 10</div><div> &END</div><div> &END</div><div><br></div><div> &PROGRAM_RUN_INFO</div><div> &EACH</div><div> MD 10</div><div> &END</div><div> &END</div><div> FORCE_LAST</div><div> &END PRINT</div><div> &END MD</div><div><br></div><div> &FREE_ENERGY</div><div> &METADYN</div><div> DO_HILLS</div><div> NT_HILLS 100</div><div> WW 1.0e-1</div><div> LAGRANGE</div><div> TEMPERATURE 1173.</div><div> TEMP_TOL 10.</div><div><br></div><div> &METAVAR</div><div><span style="white-space:pre"> </span> LAMBDA 5</div><div> MASS 100.</div><div> SCALE 0.3</div><div> COLVAR 1</div><div> &WALL</div><div> POSITION 0.0</div><div> TYPE QUARTIC</div><div> &QUARTIC</div><div> DIRECTION WALL_MINUS</div><div> K 100.0</div><div> &END</div><div> &END</div><div> &END METAVAR</div><div><br></div><div> &PRINT</div><div> &COLVAR</div><div> COMMON_ITERATION_LEVELS 3</div><div> &EACH</div><div> MD 1</div><div> &END</div><div> &END</div><div><span style="white-space:pre"> </span>&HILLS</div><div> COMMON_ITERATION_LEVELS 3</div><div> &EACH</div><div> MD 1</div><div> &END</div><div> &END</div><div> &END</div><div> &END METADYN</div><div> &END</div><div><br></div><div> &PRINT</div><div> &TRAJECTORY</div><div> &EACH</div><div> MD 1</div><div> &END</div><div> &END</div><div> &VELOCITIES OFF</div><div> &END</div><div> &RESTART</div><div> &EACH</div><div> MD 100</div><div> &END</div><div> ADD_LAST NUMERIC</div><div> &END</div><div> &RESTART_HISTORY </div><div> &EACH</div><div> MD 2000</div><div> &END</div><div> &END</div><div> &END</div><div> &CONSTRAINT</div><div> &FIXED_ATOMS</div><div> LIST 5.. 52 55 .. 78</div><div> &END</div><div> &END</div><div>&END MOTION</div><div><br></div></div><div><br></div></div></blockquote></div></div></div></blockquote></div>