<div dir="ltr"><div>Dear all,</div><div>I'm a new cp2k user that wants to use this program to calculate PMF, Umbrella integration (UI) is provided in the &MOTION&FREE_ENERGY section. Here follows an example of UI in the test (<span style="color: rgb(255, 0, 0); font-family: Menlo; font-size: 11px;">cp2k/tests/F</span><font color="#ff0000"><span style="font-family: Menlo; font-size: 11px;">ist/</span>regtest<span style="font-family: Menlo; font-size: 11px;">-6/</span></font><span style="color: rgb(255, 0, 0); font-family: Menlo; font-size: 11px;">NaCl_fe.inp</span>). However, after running this <i>inp</i> file, there is no output file for the result of UI, which can only be found in the *.out file. So I hope someone could tell how to get the output of UI as a separate file, just like that in the METADYN method.</div><div><br></div><div>
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<p class="p1">Best regards.</p><p class="p1"><br></p><p class="p1">Wei Zhang</p></div><div><br></div><div><br></div><div><span style="font-family: Menlo; font-size: 11px;"><font color="#ff0000">cp2k/tests/Fist/regtest-6/NaCl_fe.inp</font></span></div><div><div>&FORCE_EVAL</div><div>Â METHOD FIST</div><div>Â &MM</div><div>Â Â &FORCEFIELD</div><div>Â Â Â parm_file_name ../sample_pot/NaCl_wat.pot</div><div>Â Â Â parmtype CHM</div><div>Â Â Â &CHARGE</div><div>Â Â Â Â ATOM OT</div><div>Â Â Â Â CHARGE -0.8476</div><div>Â Â Â &END CHARGE</div><div>Â Â Â &CHARGE</div><div>Â Â Â Â ATOM HT</div><div>Â Â Â Â CHARGE 0.4238</div><div>Â Â Â &END CHARGE</div><div>Â Â &END FORCEFIELD</div><div>Â Â &POISSON</div><div>Â Â Â &EWALD</div><div>Â Â Â Â EWALD_TYPE spme</div><div>Â Â Â Â GMAX 25</div><div>Â Â Â Â ALPHA .44</div><div>Â Â Â Â NS_MAX 50</div><div>Â Â Â &END EWALD</div><div>Â Â &END POISSON</div><div>Â &END MM</div><div>Â &SUBSYS</div><div>Â Â &CELL</div><div>Â Â Â ABC 28.912 29.461 29.496</div><div>Â Â &END CELL</div><div>Â Â &TOPOLOGY</div><div>Â Â Â COORD_FILE_NAME ../sample_pdb/NaCl_wat.pdb</div><div>Â Â Â COORDINATE pdb</div><div>Â Â Â CONN_FILE_NAMEÂ ../sample_psf/NaCl_wat.psf</div><div>Â Â Â CONNECTIVITY PSF</div><div>Â Â &END TOPOLOGY</div><div>Â Â &COLVAR</div><div>Â Â Â &DISTANCE</div><div>Â Â Â Â ATOMS 1 2</div><div>Â Â Â &END</div><div>Â Â &END</div><div>Â &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div>Â PROJECT NaCl_fe</div><div>Â RUN_TYPE MD</div><div>&END GLOBAL</div><div>&MOTION</div><div>Â &CONSTRAINT</div><div>Â Â &G3X3</div><div>Â Â Â DISTANCES 1.8897268 1.8897268 3.0859239</div><div>Â Â Â MOLECULE 3</div><div>Â Â Â ATOMS 1 2 3</div><div>Â Â &END G3X3</div><div>Â Â &COLLECTIVE</div><div>Â Â Â COLVAR 1</div><div>Â Â Â INTERMOLECULAR</div><div>Â Â Â &RESTRAINT</div><div>Â Â Â Â K 0.05</div><div>Â Â Â &END</div><div>Â Â &END</div><div>Â &END CONSTRAINT</div><div>Â &MD</div><div>Â Â ENSEMBLE NVE</div><div>Â Â STEPS 10</div><div>Â Â TIMESTEP 1.0</div><div>Â Â TEMPERATURE 298</div><div>Â &END MD</div><div>Â &FREE_ENERGY</div><div>Â Â METHOD UI</div><div>Â Â &UMBRELLA_INTEGRATION</div><div>Â Â Â &CONVERGENCE_CONTROL</div><div>Â Â Â Â EPS_CONV 0.5</div><div>Â Â Â Â COARSE_GRAINED_WIDTHÂ Â Â 3</div><div>Â Â Â Â MAX_COARSE_GRAINED_WIDTH 3</div><div>Â Â Â Â COARSE_GRAINED_POINTSÂ Â 2</div><div>Â Â Â &END</div><div>Â Â Â &UVAR</div><div>Â Â Â Â COLVAR 1</div><div>Â Â Â &END</div><div>Â Â &END</div><div>Â &END</div><div>&END MOTION</div></div></div>