<div dir="ltr">Hi all, I am running a NVT MD simulation and use the coordinates and velocities of the atoms from CP2K. I am using v2.7 CP2K on ARCHER on MgSiO3 (240 atoms). All of the atoms are in and around the simulation box in the initial model, but the atoms are moving out of the box along the simulation time, and go far away from the box gradually, You can see that the 'z' coordinate of the first atom changes from 3.04 (0 ps) to -105 (75 ps). I know it is a periodic box, it doesn't mater where the atoms are, but it is a very strange looking . Is there any keyword to restrict atoms just moving around the simulation box (except to freeze a atom)? Thanks. Here is my input file &GLOBAL PROJECT pv-lad RUN_TYPE md PRINT_LEVEL low &END GLOBAL &MOTION &PRINT &STRESS &END STRESS &velocities &end velocities &END PRINT &MD ENSEMBLE NVT STEPS 10001 TIMESTEP 1 TEMPERATURE 4000.0 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 10.0 MTS 2 &END NOSE &END &END MD &END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 500 REL_CUTOFF 40 &END MGRID &PRINT &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &END PRINT &QS ls_scf EPS_DEFAULT 1.0E-10 EXTRAPOLATION use_prev_p MAP_CONSISTENT &END QS &LS_SCF PURIFICATION_METHOD TRS4 MU 0.15 MAX_SCF 200 S_PRECONDITIONER ATOMIC &END &SCF &OT ON MIXED_PRECISION .TRUE. &END OT EPS_SCF 1.0E-5 MAX_SCF 200 SCF_GUESS atomic &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 500 &END &END SCF &XC &XC_FUNCTIONAL LDA &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR NDIGITS 4 &END STRESS_TENSOR &END PRINT &SUBSYS &CELL ABC 26.0369999999999990 9.1050000000000004 6.2900000000000000 MULTIPLE_UNIT_CELL 1 1 1 SYMMETRY ORTHORHOMBIC &END CELL &COORD Mg -8.5841870397562470E-02 2.4446737869627219E-01 4.8382391457694479E-01 Mg 2.6031406086949271E-01 2.6092719343831572E-01 4.4217146672191654E-01 Mg 5.8328369689563009E-01 2.7457651320156096E-01 5.4373784721259688E-01 Mg -1.6551265244923527E-01 5.0062949446903793E-01 4.1425269983661733E-01 Mg 1.7504514944695440E-01 4.8334791029082946E-01 5.1221241800498718E-01 Mg 5.0100847251823832E-01 5.1467931925712862E-01 5.3871665439449057E-01 Mg 4.9696258783467661E-03 2.8564556687435058E-02 -5.5635394771647945E-02 Mg 3.3341069514857558E-01 4.3041475940459976E-02 7.2042674649568979E-03 Mg 6.6442011772974674E-01 7.8685228117939057E-02 -1.2914007205212010E-02 Mg -8.8965855464970933E-02 3.0757986909734858E-01 -1.7341304196210550E-02 Mg 2.6429480997107940E-01 2.9871264106622647E-01 -1.1588724444114285E-04 Mg 5.9663827162760652E-01 3.2436772679716008E-01 1.4053134928836836E-03 Mg 8.3963502182136829E-02 2.2560437235288969E-01 4.5755778075376385E-01 Mg 4.1680405569713747E-01 2.5279272185825119E-01 5.1166415618287830E-01 Mg 7.5782180365131513E-01 2.5740119746015044E-01 5.0321085850400704E-01 Mg 1.0012635472290692E-02 4.9177815625580329E-01 5.0542111791271982E-01 Mg 3.4826208963496036E-01 4.9244069485338821E-01 5.3543844342620606E-01 Mg 6.7617022771933921E-01 4.9093655765936467E-01 4.3813890750518381E-01 Mg -1.7218244414747880E-01 5.5919241943238295E-02 -3.0553492021523139E-02 Mg 1.7385353536448078E-01 8.1253409311228611E-03 5.9398609267433799E-03 Mg 5.0334906666302892E-01 4.1457643446633649E-02 3.8409145603852696E-02 Mg 9.0018318897402805E-02 3.0490848749171917E-01 2.4777148653723682E-02 Mg 4.2759112826818119E-01 3.3550241386878465E-01 2.3574288059742265E-02 Mg 7.6029010663652807E-01 3.1034820319365952E-01 -7.7023048895912327E-02 Mg -8.1313873877322862E-02 7.7313009491039986E-01 4.3461633154845569E-01 Mg 2.4331569943035028E-01 7.3221060103160474E-01 5.1839726066449121E-01 Mg 5.9219372315569052E-01 7.2690449382934397E-01 4.9708940180974087E-01 Mg -1.5023352778399374E-01 9.9804254663294489E-01 4.6895512817445412E-01 Mg 1.7747341524146643E-01 9.8395743227503896E-01 5.3463993730437831E-01 Mg 5.0519021038414380E-01 1.0007092110747235E+00 5.0046645715607063E-01 Mg -2.2470938063514673E-03 5.5717466274186511E-01 -2.4260363411724203E-02 Mg 3.3247183757664761E-01 5.7859926774950377E-01 -1.8963323628777000E-02 Mg 6.6710460915604308E-01 5.4711297978742368E-01 -1.8744795300869112E-02 Mg -6.9702901123363123E-02 8.1471277075959991E-01 -1.3694208100214843E-02 Mg 2.5266844568200930E-01 8.1442337341414928E-01 -3.0440293716887004E-03 Mg 5.9155869762889146E-01 8.0276564100592418E-01 2.8292242575817007E-03 Mg 8.5198439961117159E-02 7.2502463201591161E-01 4.7741023096073743E-01 Mg 4.2797150764181374E-01 7.3183873081787887E-01 5.7055317612785195E-01 Mg 7.4627180458684039E-01 7.6710443821753282E-01 4.9709870301145453E-01 Mg -5.8810617600903881E-03 9.9267467333396797E-01 4.5006985665657040E-01 Mg 3.4547972080063727E-01 9.7433640024046786E-01 5.2063541360370935E-01 Mg 6.7069899018667600E-01 9.8999935891476076E-01 4.6416642311786444E-01 Mg 1.6619195913826168E-01 5.6494493718312333E-01 1.8350295635919005E-03 Mg 5.1023411830493037E-01 5.5831351058750600E-01 -3.8267644482570563E-02 Mg 8.3634339585256257E-01 5.5467337454304844E-01 7.8009284329952728E-03 Mg 8.4720040699066204E-02 7.7745794948872027E-01 -2.1561455207449107E-02 Mg 4.3489025913152479E-01 8.3641628928970846E-01 1.9941806566879525E-02 Mg 7.5419086823247095E-01 7.7190236576453275E-01 -2.5980926763719558E-02 Si -1.6728356246780929E-01 2.8232272664060165E-01 2.1558479386125443E-01 Si 1.7791388760609078E-01 2.7698111204688136E-01 2.7041876731432823E-01 Si 5.1440565600981436E-01 3.1896093411827270E-01 2.0620776655304177E-01 Si -7.5382514071711884E-02 4.1774027816088320E-02 2.0219155003479139E-01 Si 2.5642494482412936E-01 1.7623959610342122E-02 2.4932156137609984E-01 Si 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7.1764945617944320E-01 8.9703279849916029E-01 6.7120232595711293E-01 O 1.1306310010342996E-01 6.7186534427512035E-01 1.8032770604537174E-01 O 4.5725920735762615E-01 6.8144900678307918E-01 2.1929015248337766E-01 O 7.9035777786540340E-01 6.5272523884954170E-01 1.6173703166177425E-01 O 1.2691336026982300E-01 8.8193897928857723E-01 1.5298022868968228E-01 O 4.6974258018389786E-01 9.4087896259039372E-01 2.4423433342220854E-01 O 8.0798182559559051E-01 9.1559411453756445E-01 1.6014252990802127E-01 SCALED T &END COORD &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &KIND Mg BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q10 &END KIND &KIND Si BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q4 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q6 &END KIND &PRINT &CELL &END CELL &KINDS BASIS_SET POTENTIAL &END KINDS &END PRINT &END SUBSYS &END FORCE_EVAL initial coordinates (head of pos file) of the initial model 240 i = 0, time = 0.000, E = -5533.8818888693 Mg -2.2350647795 2.2258754830 3.0432524227 Mg 6.7777972029 2.3757420963 2.7812585257 Mg 15.1869576161 2.5000191527 3.4201110590 Mg -4.3094529318 4.5582315471 2.6056494820 Mg 4.5576505562 4.4008827232 3.2218161093 Mg 13.0447575990 4.6861552018 3.3885277561 Mg 0.1293941490 0.2600802886 -0.3499466331 Mg 8.6810142696 0.3918926384 0.0453148424 Mg 17.2995066053 0.7164290020 -0.0812291053 Mg -2.3164039787 2.8005147081 -0.1090768034 Mg 6.8814439672 2.7197785969 -0.0007289308 Mg 15.5346706784 2.9533681525 0.0088394219 Mg 2.1861577063 2.0541278103 2.8780384409 Mg 10.8523271982 2.3016777325 3.2183675424 Mg 19.7314063017 2.3436379029 3.1651963000 Mg 0.2606989898 4.4776401127 3.1790988317 Mg 9.0677000278 4.4836725266 3.3679078092 Mg 17.6054442191 4.4699773575 2.7558937282 Mg -4.4831142983 0.5091446979 -0.1921814648 coordinates after 20ps 240 i = 20001, time = 20001.000, E = -5534.1383369278 Mg -8.5212228136 -17.2329853845 -6.1595394457 Mg 0.1733030533 -17.2261286967 -6.2821580924 Mg 8.9959146485 -17.4095596792 -6.3696605785 Mg -10.5729449901 -14.6903815393 -5.8709632264 Mg -1.6408954749 -14.7889119922 -6.1154406061 Mg 7.0096825252 -15.0695676381 -6.2952011201 Mg -6.5462144938 -18.6352030196 -9.2394688534 Mg 2.7079580192 -19.2117381190 -9.0573553409 Mg 11.0703485543 -19.0039397574 -9.3380730778 Mg -8.2970565765 -16.4689058371 -9.2340818459 Mg 0.4952232634 -16.9586463739 -9.4256184855 Mg 9.2344598716 -16.8880682175 -9.2526558096 Mg -4.2037103591 -17.0867382294 -6.0038126867 Mg 4.9376923386 -16.7217767801 -6.2864741981 Mg 13.1878255020 -17.2638944927 -6.2403029009 Mg -6.0381312891 -14.7081735538 -6.3737176302 Mg 2.3822045804 -14.6944383387 -6.1485179972 Mg 11.4396035728 -14.8853543043 -6.3185200850 Mg -10.4231395906 -18.8180442052 -9.3533964840 Mg -2.0886701394 -18.8927968592 -9.5809690521 Mg 6.8530648011 -18.8965492739 -9.4719921566 Mg -4.0205717577 -16.5417084935 -9.1752344616 Mg 4.7672752630 -16.7706042565 -9.2988751763 Mg 13.2134011273 -16.7797712709 -9.4822572983 Mg -8.3513203967 -12.4424046604 -6.3338283428 Mg 0.1740399213 -12.6675128344 -6.0703348080 Mg 9.1188169422 -12.9013949048 -6.1136900038 Mg -10.3195768248 -10.1868043404 -6.1259349808 coordinates after 70ps 240 i = 75001, time = 75001.000, E = -5534.1134699400 Mg -29.9516376336 -15.1194881940 -105.6864548489 Mg -21.4511789621 -15.2926359800 -106.1107492361 Mg -12.3363043787 -15.5007476138 -106.2108320349 Mg -32.2417730367 -12.9827426855 -105.5340500595 Mg -23.4138501483 -12.4400416991 -106.1547836826 Mg -14.7562896521 -13.1941836426 -106.0632110738 Mg -27.8160910483 -16.6746036456 -109.2618664112 Mg -19.3826628235 -17.1830156386 -109.1795648209 Mg -10.5844317056 -16.9004665903 -109.1913904136 Mg -29.8214023359 -14.3215323946 -109.1082157156 Mg -21.3262188298 -14.6000591188 -109.3459316789 Mg -12.5883003718 -14.7171299129 -108.9683410866 Mg -25.8265527209 -14.9827801002 -106.1365938986 Mg -17.1148136255 -15.5361901256 -105.8236732361 Mg -8.4142552222 -15.0898366321 -106.0625881355 Mg -27.5560141815 -12.8040524795 -105.9702759551 Mg -19.0600590386 -13.1822114701 -105.8094803560 Mg -10.3985974837 -12.9584366337 -106.0224361393 Mg -32.3640441320 -16.7883161725 -108.8004958341 Mg -23.7100783179 -16.5857359895 -109.1708486711 Mg -14.7782068474 -17.3885317222 -109.0902597143 Mg -25.3286013327 -14.4648690199 -109.0576491752 Mg -16.8045905059 -15.0924280776 -109.2360875952 Mg -8.0511065290 -14.4302778422 -108.8879246410 Mg -30.0144113017 -10.4071856423 -105.7877594307 Mg -21.3870390974 -10.6425949879 -106.0301613661 Mg -12.5339204264 -10.8533353879 -105.9856478294 </div>