<div dir="ltr">Hello,<div><br></div><div>I have a hydrated organic compound, a total of 1706 atoms of C, H, O, N, F, but mainly waters.</div><div><br></div><div>I would like to run molecular dynamics but SCF convergence is taking a very long time.</div><div><br></div><div>I have tried LC_SCF but still a bit slow. I've attache my input and xyz file. My big question right now....am I setting up the run correctly?</div><div><br></div><div>I have tried running on 240 CPUs and still slow. I am using CP2K 7.1</div><div><br></div><div>Any ideas would be appreciated. My input file is also copy/pasted below.</div><div><br></div><div>Thanks for the help!</div><div>Stacey</div><div><br></div><div>************************************************************************************</div><div><div>@SET COORD_FILENAME Hydrated_6FDA.xyz</div><div><br></div><div>&GLOBAL</div><div><span style="white-space:pre"> </span>PROJECT Hydrated_6FDA</div><div><span style="white-space:pre"> </span>RUN_TYPE MD</div><div><span style="white-space:pre"> </span>PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div><span style="white-space:pre"> </span>METHOD Quickstep</div><div><br></div><div><span style="white-space:pre"> </span>&DFT</div><div><span style="white-space:pre"> </span>BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div><span style="white-space:pre"> </span>POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div><span style="white-space:pre"> </span>CHARGE 0</div><div><span style="white-space:pre"> </span>MULTIPLICITY 1</div><div><span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>&QS</div><div><span style="white-space:pre"> </span>LS_SCF</div><div><span style="white-space:pre"> </span>EPS_DEFAULT 1.0E-10</div><div><span style="white-space:pre"> </span> &END QS</div><div><br></div><div><span style="white-space:pre"> </span>&MGRID</div><div><span style="white-space:pre"> </span>NGRIDS 5</div><div><span style="white-space:pre"> </span>CUTOFF 300.0</div><div><span style="white-space:pre"> </span>REL_CUTOFF 60.0</div><div><span style="white-space:pre"> </span>&END MGRID</div><div><br></div><div><span style="white-space:pre"> </span>&LS_SCF</div><div><span style="white-space:pre"> </span>MAX_SCF 100</div><div><span style="white-space:pre"> </span>EPS_FILTER 1.0E-6</div><div><span style="white-space:pre"> </span>EPS_SCF 1.0E-6</div><div><span style="white-space:pre"> </span>MU -0.05</div><div><span style="white-space:pre"> </span>MIXING_FRACTION 0.45</div><div><span style="white-space:pre"> </span>S_PRECONDITIONER NONE</div><div><span style="white-space:pre"> </span>PERFORM_MU_SCAN OFF</div><div><span style="white-space:pre"> </span>PURIFICATION_METHOD TRS4</div><div><br></div><div><span style="white-space:pre"> </span>&CURVY_STEPS</div><div><span style="white-space:pre"> </span>&END CURVY_STEPS</div><div><span style="white-space:pre"> </span>&END LS_SCF</div><div><br></div><div><span style="white-space:pre"> </span>&SCF</div><div><span style="white-space:pre"> </span>EPS_SCF 1.0E-6</div><div><span style="white-space:pre"> </span>MAX_SCF 200</div><div><span style="white-space:pre"> </span>&END SCF</div><div><br></div><div><span style="white-space:pre"> </span>&XC</div><div><span style="white-space:pre"> </span>&XC_FUNCTIONAL BLYP</div><div><span style="white-space:pre"> </span>&END XC_FUNCTIONAL</div><div><span style="white-space:pre"> </span>&VDW_POTENTIAL</div><div><span style="white-space:pre"> </span>POTENTIAL_TYPE PAIR_POTENTIAL</div><div><span style="white-space:pre"> </span>&PAIR_POTENTIAL</div><div><span style="white-space:pre"> </span>PARAMETER_FILE_NAME dftd3.dat</div><div><span style="white-space:pre"> </span>TYPE DFTD3</div><div><span style="white-space:pre"> </span>REFERENCE_FUNCTIONAL BLYP</div><div><span style="white-space:pre"> </span>&END</div><div><span style="white-space:pre"> </span>&END VDW_POTENTIAL</div><div><span style="white-space:pre"> </span>&END XC</div><div><span style="white-space:pre"> </span>&END DFT</div><div><br></div><div><span style="white-space:pre"> </span>&SUBSYS</div><div><span style="white-space:pre"> </span>&CELL</div><div><span style="white-space:pre"> </span>ABC 25.000 25.000 25.000</div><div><span style="white-space:pre"> </span>&END CELL</div><div><span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>&TOPOLOGY</div><div><span style="white-space:pre"> </span>COORD_FILE_FORMAT XYZ</div><div><span style="white-space:pre"> </span>COORD_FILE_NAME ${COORD_FILENAME}</div><div><span style="white-space:pre"> </span>&END TOPOLOGY</div><div><br></div><div><span style="white-space:pre"> </span>&KIND H</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>H</div><div><span style="white-space:pre"> </span>BASIS_SET DZVP-MOLOPT-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-BLYP-q1</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&KIND C</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>C</div><div><span style="white-space:pre"> </span>BASIS_SET DZVP-MOLOPT-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-BLYP-q4</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&KIND N</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>N</div><div><span style="white-space:pre"> </span>BASIS_SET DZVP-MOLOPT-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-BLYP-q5</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&KIND O</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>O</div><div><span style="white-space:pre"> </span>BASIS_SET DZVP-MOLOPT-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-BLYP-q6</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&KIND F</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>F</div><div><span style="white-space:pre"> </span>BASIS_SET DZVP-MOLOPT-GTH</div><div><span style="white-space:pre"> </span>POTENTIAL GTH-BLYP-q7</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div><span style="white-space:pre"> </span>&MD</div><div><span style="white-space:pre"> </span>ENSEMBLE NVT</div><div><span style="white-space:pre"> </span>TIMESTEP [fs] 0.5</div><div><span style="white-space:pre"> </span>STEPS 10000</div><div><span style="white-space:pre"> </span>TEMPERATURE [K] 298.15</div><div><span style="white-space:pre"> </span>&THERMOSTAT</div><div><span style="white-space:pre"> </span>REGION MASSIVE</div><div><span style="white-space:pre"> </span>TYPE NOSE</div><div><span style="white-space:pre"> </span>&NOSE</div><div><span style="white-space:pre"> </span>TIMECON 100.0</div><div><span style="white-space:pre"> </span>&END NOSE</div><div><span style="white-space:pre"> </span>&END THERMOSTAT</div><div><span style="white-space:pre"> </span>&END MD</div><div><br></div><div><span style="white-space:pre"> </span>&PRINT</div><div><span style="white-space:pre"> </span>&TRAJECTORY</div><div><span style="white-space:pre"> </span>FORMAT PDB</div><div><span style="white-space:pre"> </span>&EACH</div><div><span style="white-space:pre"> </span>MD 20</div><div><span style="white-space:pre"> </span>&END EACH</div><div><span style="white-space:pre"> </span>&END TRAJECTORY</div><div><span style="white-space:pre"> </span>&END PRINT</div><div>&END MOTION</div><div><br></div></div><div><br></div></div>