<div dir="ltr">If we don't set COMVEL_TOL, results become wrong? On Friday, January 29, 2016 at 5:08:52 PM UTC+8, tao liu wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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 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