<div dir="ltr">Dear C2PK experts,<div><br></div><div>I am trying to do constraint MD calculation for the purpose of PMF calculation. I used the ENSEMBLE as LANGEVIN and switched on the Lagrange Multiplier. Since my system has Zn atom, I used MOLOPT basis sets for all atoms (Zn, O, and H). First I performed few steps of geometry optimization to obviate bad contacts. But the problem is temperature of the system increased too much and calculation is very slow. I changed different PRECONDITIONERs too but does not help. I assume that something is going really bad in the input file.</div><div><br></div><div>Can anyone correct me where I am going wrong? </div><div><br></div><div>Thank you in advance.</div><div><br></div><div>Sincerely, </div><div>Bharat</div><div><br></div><div>INPUT:</div><div><div>@SET CURR_I 01</div><div><br></div><div>@SET REPLICA 001</div><div>!@SET SEED 2000</div><div><br></div><div>&GLOBAL</div><div> PROGRAM_NAME CP2K</div><div> PROJECT_NAME Zn-31H2O_${REPLICA}_${CURR_I}</div><div> RUN_TYPE MD</div><div>! SEED ${SEED}</div><div> PREFERRED_FFT_LIBRARY FFTW</div><div> PRINT_LEVEL LOW</div><div> SAVE_MEM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./POTENTIAL</div><div> CHARGE 2</div><div># MULTIPLICITY 1</div><div><br></div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 50</div><div> &OUTER_SCF</div><div> MAX_SCF 10</div><div> &END OUTER_SCF</div><div> &OT</div><div># My scheme</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER DIIS</div><div> N_DIIS 7</div><div> &END OT</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END RESTART</div><div> &RESTART_HISTORY OFF</div><div> &END RESTART_HISTORY</div><div> &END PRINT</div><div> &END SCF</div><div><br></div><div> &QS</div><div> METHOD GAPW</div><div># My scheme</div><div> EPS_DEFAULT 1.0E-12</div><div> &END QS</div><div> &MGRID</div><div> COMMENSURATE</div><div> CUTOFF 300</div><div> &END MGRID</div><div> &POISSON</div><div> POISSON_SOLVER MULTIPOLE</div><div> PERIODIC NONE</div><div> &MULTIPOLE</div><div> RCUT 40</div><div> &END MULTIPOLE</div><div> &END POISSON</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL BLYP</div><div> &END XC_FUNCTIONAL</div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NN10</div><div> XC_DERIV SPLINE2_SMOOTH</div><div> &END XC_GRID</div><div> &END XC</div><div><br></div><div> &PRINT</div><div> &E_DENSITY_CUBE</div><div> &EACH</div><div> MD 20</div><div> &END EACH</div><div> &END E_DENSITY_CUBE</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 9.865 9.865 9.865</div><div> &END CELL</div><div># basis set and pseudopotential START</div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</div><div> POTENTIAL GTH-BLYP-q6</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</div><div> POTENTIAL GTH-BLYP-q1</div><div> &END KIND</div><div> &KIND Zn</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q12</div><div> POTENTIAL GTH-BLYP-q12</div><div> &END KIND</div><div># basis set and pseudopotential END</div><div> &COORD</div><div> Zn 5.7424793053 5.7794839244 4.5947129958</div><div> O 8.1467217278 4.6850039781 3.1371317724</div><div> H 8.6190715739 3.7975262203 3.0436809498</div><div> H 8.8834641536 5.2988681112 3.4025380140</div><div> O 10.3950115644 6.0303774461 4.0310716263</div><div> H 10.7901584379 5.2672666136 4.5352088693</div><div> H 10.3495569218 6.7612577065 4.6892301032</div><div> O 7.6704674012 3.8407666568 7.7762877652</div><div> H 8.5229361417 3.3708133953 7.5345459917</div><div> H 7.6044435245 3.9237085873 8.7514863491</div><div> O 6.3073913259 5.7915461691 6.5866515381</div><div> H 5.5936672631 5.9792325455 7.2414994267</div><div> H 6.8603152838 5.0571620794 6.9853734612</div><div> O -0.0319244016 2.5908838992 6.8946112084</div><div> H 0.6036495000 2.9941643303 6.2452864909</div><div> H 0.3692405728 1.7576666162 7.1969200999</div><div> O 4.6930130988 5.1084064995 8.8465406634</div><div> H 4.0618447281 5.6903810851 9.3092238490</div><div> H 5.3235555146 4.7978119585 9.5286898344</div><div> O 9.8241320271 7.3561454459 6.4654122261</div><div> H 9.4551523831 8.2667345654 6.5499208550</div><div> H 9.0609931436 6.7919468532 6.6946065211</div><div> O 3.4389459231 3.1383762018 7.2306023067</div><div> H 3.8322278004 3.8936103039 7.7340685331</div><div> H 4.2360809719 2.6157312182 6.9492389101</div><div> O 4.8465044101 3.9854075872 4.5392996083</div><div> H 5.3167050351 3.1516989562 4.7627388838</div><div> H 4.4394356786 3.8672542636 3.6167814896</div><div> O 2.2137360835 6.1537354012 7.6435483583</div><div> H 1.9132157849 5.5727770830 8.3648434598</div><div> H 1.4014762451 6.6139569603 7.3249297506</div><div> O 4.9923344152 9.2326241471 1.1310295566</div><div> H 4.9854355107 10.1816572735 0.8509544771</div><div> H 5.8226299353 9.1646514633 1.6540806276</div><div> O 1.7888589587 3.8463829901 5.1779622339</div><div> H 2.5236279358 3.6733461191 5.8471123730</div><div> H 2.0328935059 3.3509245636 4.3728855968</div><div> O 5.2491177949 2.0432352767 10.2132223879</div><div> H 5.5933691612 2.2513673559 11.1354023660</div><div> H 4.3989001902 2.5105798343 10.1143407515</div><div> O 3.8542965301 6.6640849318 4.9223951284</div><div> H 3.1122704243 6.0291676508 4.8822823335</div><div> H 3.6116875155 7.4420472996 4.3821571950</div><div> O 3.6234603335 3.8842833429 2.2086274308</div><div> H 3.0329902975 3.0789231735 2.1413451069</div><div> H 3.0673108331 4.6739570086 2.0114691713</div><div> O 6.1759571955 2.1633065016 2.8905487887</div><div> H 6.7691443935 2.9183810528 3.0642343036</div><div> H 6.7290306617 1.3351328054 2.9879034353</div><div> O 9.9843360019 8.9081599493 2.2941640612</div><div> H 10.9111338034 9.0596075827 2.5911502523</div><div> H 10.0380427767 8.9455563793 1.3232051481</div><div> O 2.9407951261 9.1153733246 2.8117419346</div><div> H 3.2922947796 9.3425985799 3.7238095082</div><div> H 3.7468412154 9.1314864063 2.1935025475</div><div> O 2.0194237391 1.7848766417 2.0880218254</div><div> H 1.8629424145 1.8295569013 1.1093120382</div><div> H 2.3458536172 0.8693952658 2.3049980117</div><div> O 2.3414304177 6.4044072884 1.8254884894</div><div> H 2.6261184123 7.3296810321 1.9951462463</div><div> H 1.5734985823 6.3086148009 2.4416645204</div><div> O 4.0380636525 9.5976928078 5.2054182216</div><div> H 4.0758588766 9.1013798352 6.0722577969</div><div> H 4.6951449245 10.3121916363 5.2578339004</div><div> O 5.9068151590 2.1040678337 6.4267067871</div><div> H 6.0950410161 1.3209852009 6.9840507111</div><div> H 6.5007725646 2.7854400173 6.8411501215</div><div> O 7.7825452374 9.2315282060 6.2923279682</div><div> H 7.7799905238 10.0146288780 5.7073486957</div><div> H 7.3013368849 9.5223896794 7.1085919635</div><div> O 6.6513045466 0.4370729781 8.5660372075</div><div> H 7.1766746167 -0.0328785361 9.2347224690</div><div> H 6.1103376191 1.0910758216 9.0923920638</div><div> O 7.4031209602 9.6289887597 2.8331458763</div><div> H 8.3890965438 9.5618684815 2.7200055706</div><div> H 7.1744168703 8.8656637144 3.4099474113</div><div> O 4.2035921186 8.1478750411 7.5260128932</div><div> H 3.4717566018 7.4874518908 7.6170113618</div><div> H 4.3109788206 8.5752770575 8.3965546887</div><div> O 1.7417197736 2.5959202025 9.3303494745</div><div> H 0.9372666067 3.0188154608 8.9784353351</div><div> H 2.3740569008 2.6289933655 8.5606682435</div><div> O 7.1518683812 7.3643554477 4.4700633544</div><div> H 7.2254058666 7.8959889353 5.3203099956</div><div> H 8.0519945221 7.0192050374 4.3092210426</div><div> O 9.2544136926 2.3505594908 2.5422868142</div><div> H 9.0662504852 2.2911860884 1.5880890304</div><div> H 10.2190720764 2.1183446316 2.6040201598</div><div> O 5.4344301186 6.2919890147 2.4871048625</div><div> H 6.0413342023 5.9312556336 1.7942947850</div><div> H 4.5298233648 6.0932835753 2.1706884266</div><div> O 7.2593392544 5.1069008467 10.4736873287</div><div> H 7.6824697185 4.9255222432 11.3724141357</div><div> H 7.7677403524 5.8463732646 10.0905029617</div><div> &END COORD</div><div>! ######################################## Basis sets and pseudopotentials</div><div> &COLVAR</div><div> &DISTANCE</div><div> ATOMS 11 13</div><div> &END DISTANCE</div><div> &END COLVAR</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE LANGEVIN</div><div> STEPS 2000</div><div> TIMESTEP 0.5</div><div> TEMPERATURE 300.0</div><div> &THERMOSTAT</div><div> TYPE NOSE</div><div>! REGION GLOBAL</div><div> &NOSE</div><div> TIMECON [wavenumber_t] 2000</div><div> &END NOSE</div><div> &END THERMOSTAT</div><div> &PRINT ON</div><div> &ENERGY</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div>! FILENAME =${BASE_NAME}-${ID}.ener</div><div> &END ENERGY</div><div> &END PRINT</div><div> &END MD</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END RESTART</div><div> &RESTART_HISTORY OFF</div><div> &END RESTART_HISTORY</div><div><br></div><div> &TRAJECTORY SILENT</div><div> FORMAT DCD</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &VELOCITIES OFF</div><div> &END VELOCITIES</div><div> &FORCES OFF</div><div> &END FORCES</div><div> &END PRINT</div><div> &CONSTRAINT</div><div> SHAKE_TOLERANCE 1.0E-9</div><div> &LAGRANGE_MULTIPLIERS ON</div><div> COMMON_ITERATION_LEVELS 3</div><div> &END LAGRANGE_MULTIPLIERS</div><div> &COLLECTIVE</div><div> COLVAR 1</div><div> INTERMOLECULAR T</div><div> TARGET [angstrom] 1.0</div><div> &END COLLECTIVE</div><div> &END CONSTRAINT</div><div>&END MOTION</div><div>! &EXT_RESTART</div><div>! RESTART_FILE_NAME ./water_001_01-1.restart</div><div>! &END EXT_RESTART</div></div></div>