<div dir="ltr">Hello Juerg,<div> </div><div>Thank you. Using default Poisson solver resolved the issue. </div><div>One quick question: What is the unit of "Shake Lagrangian Multipliers" which is printed in .LagrangeMultLog file? Is Shake value just an average of Lagrange parameter <λ> or it is f(q) = <λ>-2*KB*T/q where KB is Boltzmann constant and q is mechanical constraint?</div><div> </div><div>Thank you.</div><div> </div><div>Bharat</div><div> On Tuesday, June 3, 2014 9:30:16 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi just a few quick tips: - equilibrate your system using an appropritae thermostate. You might have to do this for every constraint setting - use NVE or NVT ensemble, not Langevin (needs special settings) - Use default Poisson solver (delete that section if not needed) regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ijWG1gqIxh0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ijWG1gqIxh0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ijWG1gqIxh0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: bharat Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ijWG1gqIxh0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/03/2014 01:28AM Subject: [CP2K:5357] Temperature increased during CONSTRAINT MD calculation Dear C2PK experts, 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. Can anyone correct me where I am going wrong? Thank you in advance. Sincerely, Bharat INPUT: @SET CURR_I 01 @SET REPLICA 001 !@SET SEED 2000 &GLOBAL PROGRAM_NAME CP2K PROJECT_NAME Zn-31H2O_${REPLICA}_${CURR_I} RUN_TYPE MD ! SEED ${SEED} PREFERRED_FFT_LIBRARY FFTW PRINT_LEVEL LOW SAVE_MEM &END GLOBAL &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME ./BASIS_MOLOPT POTENTIAL_FILE_NAME ./POTENTIAL CHARGE 2 # MULTIPLICITY 1 &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 50 &OUTER_SCF MAX_SCF 10 &END OUTER_SCF &OT # My scheme PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 7 &END OT &PRINT &RESTART &EACH MD 1 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END SCF &QS METHOD GAPW # My scheme EPS_DEFAULT 1.0E-12 &END QS &MGRID COMMENSURATE CUTOFF 300 &END MGRID &POISSON POISSON_SOLVER MULTIPOLE PERIODIC NONE &MULTIPOLE RCUT 40 &END MULTIPOLE &END POISSON &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2_SMOOTH &END XC_GRID &END XC &PRINT &E_DENSITY_CUBE &EACH MD 20 &END EACH &END E_DENSITY_CUBE &END PRINT &END DFT &SUBSYS &CELL ABC 9.865 9.865 9.865 &END CELL # basis set and pseudopotential START &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-BLYP-q6 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH-q1 POTENTIAL GTH-BLYP-q1 &END KIND &KIND Zn BASIS_SET DZVP-MOLOPT-SR-GTH-q12 POTENTIAL GTH-BLYP-q12 &END KIND # basis set and pseudopotential END &COORD Zn 5.7424793053 5.7794839244 4.5947129958 O 8.1467217278 4.6850039781 3.1371317724 H 8.6190715739 3.7975262203 3.0436809498 H 8.8834641536 5.2988681112 3.4025380140 O 10.3950115644 6.0303774461 4.0310716263 H 10.7901584379 5.2672666136 4.5352088693 H 10.3495569218 6.7612577065 4.6892301032 O 7.6704674012 3.8407666568 7.7762877652 H 8.5229361417 3.3708133953 7.5345459917 H 7.6044435245 3.9237085873 8.7514863491 O 6.3073913259 5.7915461691 6.5866515381 H 5.5936672631 5.9792325455 7.2414994267 H 6.8603152838 5.0571620794 6.9853734612 O -0.0319244016 2.5908838992 6.8946112084 H 0.6036495000 2.9941643303 6.2452864909 H 0.3692405728 1.7576666162 7.1969200999 O 4.6930130988 5.1084064995 8.8465406634 H 4.0618447281 5.6903810851 9.3092238490 H 5.3235555146 4.7978119585 9.5286898344 O 9.8241320271 7.3561454459 6.4654122261 H 9.4551523831 8.2667345654 6.5499208550 H 9.0609931436 6.7919468532 6.6946065211 O 3.4389459231 3.1383762018 7.2306023067 H 3.8322278004 3.8936103039 7.7340685331 H 4.2360809719 2.6157312182 6.9492389101 O 4.8465044101 3.9854075872 4.5392996083 H 5.3167050351 3.1516989562 4.7627388838 H 4.4394356786 3.8672542636 3.6167814896 O 2.2137360835 6.1537354012 7.6435483583 H 1.9132157849 5.5727770830 8.3648434598 H 1.4014762451 6.6139569603 7.3249297506 O 4.9923344152 9.2326241471 1.1310295566 H 4.9854355107 10.1816572735 0.8509544771 H 5.8226299353 9.1646514633 1.6540806276 O 1.7888589587 3.8463829901 5.1779622339 H 2.5236279358 3.6733461191 5.8471123730 H 2.0328935059 3.3509245636 4.3728855968 O 5.2491177949 2.0432352767 10.2132223879 H 5.5933691612 2.2513673559 11.1354023660 H 4.3989001902 2.5105798343 10.1143407515 O 3.8542965301 6.6640849318 4.9223951284 H 3.1122704243 6.0291676508 4.8822823335 H 3.6116875155 7.4420472996 4.3821571950 O 3.6234603335 3.8842833429 2.2086274308 H 3.0329902975 3.0789231735 2.1413451069 H 3.0673108331 4.6739570086 2.0114691713 O 6.1759571955 2.1633065016 2.8905487887 H 6.7691443935 2.9183810528 3.0642343036 H 6.7290306617 1.3351328054 2.9879034353 O 9.9843360019 8.9081599493 2.2941640612 H 10.9111338034 9.0596075827 2.5911502523 H 10.0380427767 8.9455563793 1.3232051481 O 2.9407951261 9.1153733246 2.8117419346 H 3.2922947796 9.3425985799 3.7238095082 H 3.7468412154 9.1314864063 2.1935025475 O 2.0194237391 1.7848766417 2.0880218254 H 1.8629424145 1.8295569013 1.1093120382 H 2.3458536172 0.8693952658 2.3049980117 O 2.3414304177 6.4044072884 1.8254884894 H 2.6261184123 7.3296810321 1.9951462463 H 1.5734985823 6.3086148009 2.4416645204 O 4.0380636525 9.5976928078 5.2054182216 H 4.0758588766 9.1013798352 6.0722577969 H 4.6951449245 10.3121916363 5.2578339004 O 5.9068151590 2.1040678337 6.4267067871 H 6.0950410161 1.3209852009 6.9840507111 H 6.5007725646 2.7854400173 6.8411501215 O 7.7825452374 9.2315282060 6.2923279682 H 7.7799905238 10.0146288780 5.7073486957 H 7.3013368849 9.5223896794 7.1085919635 O 6.6513045466 0.4370729781 8.5660372075 H 7.1766746167 -0.0328785361 9.2347224690 H 6.1103376191 1.0910758216 9.0923920638 O 7.4031209602 9.6289887597 2.8331458763 H 8.3890965438 9.5618684815 2.7200055706 H 7.1744168703 8.8656637144 3.4099474113 O 4.2035921186 8.1478750411 7.5260128932 H 3.4717566018 7.4874518908 7.6170113618 H 4.3109788206 8.5752770575 8.3965546887 O 1.7417197736 2.5959202025 9.3303494745 H 0.9372666067 3.0188154608 8.9784353351 H 2.3740569008 2.6289933655 8.5606682435 O 7.1518683812 7.3643554477 4.4700633544 H 7.2254058666 7.8959889353 5.3203099956 H 8.0519945221 7.0192050374 4.3092210426 O 9.2544136926 2.3505594908 2.5422868142 H 9.0662504852 2.2911860884 1.5880890304 H 10.2190720764 2.1183446316 2.6040201598 O 5.4344301186 6.2919890147 2.4871048625 H 6.0413342023 5.9312556336 1.7942947850 H 4.5298233648 6.0932835753 2.1706884266 O 7.2593392544 5.1069008467 10.4736873287 H 7.6824697185 4.9255222432 11.3724141357 H 7.7677403524 5.8463732646 10.0905029617 &END COORD ! ######################################## Basis sets and pseudopotentials &COLVAR &DISTANCE ATOMS 11 13 &END DISTANCE &END COLVAR &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE LANGEVIN STEPS 2000 TIMESTEP 0.5 TEMPERATURE 300.0 &THERMOSTAT TYPE NOSE ! REGION GLOBAL &NOSE TIMECON [wavenumber_t] 2000 &END NOSE &END THERMOSTAT &PRINT ON &ENERGY &EACH MD 1 &END EACH ! FILENAME =${BASE_NAME}-${ID}.ener &END ENERGY &END PRINT &END MD &PRINT &RESTART &EACH MD 1 &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &TRAJECTORY SILENT FORMAT DCD &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES &FORCES OFF &END FORCES &END PRINT &CONSTRAINT SHAKE_TOLERANCE 1.0E-9 &LAGRANGE_MULTIPLIERS ON COMMON_ITERATION_LEVELS 3 &END LAGRANGE_MULTIPLIERS &COLLECTIVE COLVAR 1 INTERMOLECULAR T TARGET [angstrom] 1.0 &END COLLECTIVE &END CONSTRAINT &END MOTION ! &EXT_RESTART ! RESTART_FILE_NAME ./water_001_01-1.restart ! &END EXT_RESTART -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ijWG1gqIxh0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ijWG1gqIxh0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div></div>