I think you may follow this tutorial to calculate vibrational spectroscopy with molecular dynamics: https://brehm-research.de/spectroscopy.php<br />it is not so simple as just a vibrational analysis of a static conformation, but it's possible. <br />I hope it helps you. <br /><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Em domingo, 5 de maio de 2024 à s 07:23:06 UTC-3, Muhammad Rafiq escreveu:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">so what should i do, which method i use<div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 6:02:40 PM UTC+8 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">It is not possible to calculate this property with this method for your system with cp2k!<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 11:54:24 AM UTC+2 <a rel="nofollow">rafiq...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">(Please check my input file, when i remove the pbc then my system will not treat as periodic) so what should i change in my input please consider my input , thanks for your response<div><br>&GLOBAL<br> PROJECT MoP100-44-pos-1<br> PRINT_LEVEL LOW<br> RUN_TYPE VIBRATIONAL_ANALYSIS<br>&END GLOBAL<br><br>&FORCE_EVAL<br> METHOD Quickstep<br> &SUBSYS<br>  &CELL<br>   A   12.87500000   0.00000000   0.00000000<br>   B   6.43800000   11.15094310   0.00000000<br>   C   0.00000000   0.00000000   31.10900000<br>   PERIODIC XYZ <br>  &END CELL<br>  &COORD<br>   Mo      3.21900000   1.85900000   1.58700000<br>   Mo      3.21900000   1.85900000   4.76100000<br>   Mo      3.21900000   1.85900000   7.93500000<br>   Mo      3.21900000   1.85900000  11.00400000<br>   P      0.00000000   0.00000000   0.00000000<br>   P      0.00000000   0.00000000   3.17400000<br>   P      0.00000000   0.00000000   6.34800000<br>   P      12.87500000   0.00000000   9.58600000<br>   Mo      6.43800000   1.85900000   1.58700000<br>   Mo      6.43800000   1.85900000   4.76100000<br>   Mo      6.43800000   1.85900000   7.93500000<br>   Mo      6.43800000   1.85900000  11.00400000<br>   P      3.21900000   0.00000000   0.00000000<br>   P      3.21900000   0.00000000   3.17400000<br>   P      3.21900000   0.00000000   6.34800000<br>   P      3.21900000   0.00000000   9.58600000<br>   Mo      9.65600000   1.85900000   1.58700000<br>   Mo      9.65600000   1.85900000   4.76100000<br>   Mo      9.65600000   1.85900000   7.93500000<br>   Mo      9.65600000   1.85900000  11.00400000<br>   P      6.43800000   0.00000000   0.00000000<br>   P      6.43800000   0.00000000   3.17400000<br>   P      6.43800000   0.00000000   6.34800000<br>   P      6.43800000   0.00000000   9.58600000<br>   Mo     12.87500000   1.85900000   1.58700000<br>   Mo     12.87500000   1.85900000   4.76100000<br>   Mo     12.87500000   1.85900000   7.93500000<br>   Mo     12.87500000   1.85900000  11.00400000<br>   P      9.65600000   0.00000000   0.00000000<br>   P      9.65600000   0.00000000   3.17400000<br>   P      9.65600000   0.00000000   6.34800000<br>   P      9.65600000   0.00000000   9.58600000<br>   Mo      4.82800000   4.64600000   1.58700000<br>   Mo      4.82800000   4.64600000   4.76100000<br>   Mo      4.82800000   4.64600000   7.93500000<br>   Mo      4.82800000   4.64600000  11.00400000<br>   P      1.60900000   2.78800000   0.00000000<br>   P      1.60900000   2.78800000   3.17400000<br>   P      1.60900000   2.78800000   6.34800000<br>   P      14.48500000   2.78800000   9.58600000<br>   Mo      8.04700000   4.64600000   1.58700000<br>   Mo      8.04700000   4.64600000   4.76100000<br>   Mo      8.04700000   4.64600000   7.93500000<br>   Mo      8.04700000   4.64600000  11.00400000<br>   P      4.82800000   2.78800000   0.00000000<br>   P      4.82800000   2.78800000   3.17400000<br>   P      4.82800000   2.78800000   6.34800000<br>   P      4.82800000   2.78800000   9.58600000<br>   Mo     11.26600000   4.64600000   1.58700000<br>   Mo     11.26600000   4.64600000   4.76100000<br>   Mo     11.26600000   4.64600000   7.93500000<br>   Mo     11.26600000   4.64600000  11.00400000<br>   P      8.04700000   2.78800000   0.00000000<br>   P      8.04700000   2.78800000   3.17400000<br>   P      8.04700000   2.78800000   6.34800000<br>   P      8.04700000   2.78800000   9.58600000<br>   Mo     14.48500000   4.64600000   1.58700000<br>   Mo     14.48500000   4.64600000   4.76100000<br>   Mo     14.48500000   4.64600000   7.93500000<br>   Mo     14.48500000   4.64600000  11.00400000<br>   P      11.26600000   2.78800000   0.00000000<br>   P      11.26600000   2.78800000   3.17400000<br>   P      11.26600000   2.78800000   6.34800000<br>   P      11.26600000   2.78800000   9.58600000<br>   Mo      6.43800000   7.43400000   1.58700000<br>   Mo      6.43800000   7.43400000   4.76100000<br>   Mo      6.43800000   7.43400000   7.93500000<br>   Mo      6.43800000   7.43400000  11.00400000<br>   P      3.21900000   5.57600000   0.00000000<br>   P      3.21900000   5.57600000   3.17400000<br>   P      3.21900000   5.57600000   6.34800000<br>   P      3.21900000   5.57600000   9.58600000<br>   Mo      9.65600000   7.43400000   1.58700000<br>   Mo      9.65600000   7.43400000   4.76100000<br>   Mo      9.65600000   7.43400000   7.93500000<br>   Mo      9.65600000   7.43400000  11.00400000<br>   P      6.43800000   5.57600000   0.00000000<br>   P      6.43800000   5.57600000   3.17400000<br>   P      6.43800000   5.57600000   6.34800000<br>   P      6.43800000   5.57600000   9.58600000<br>   Mo     12.87500000   7.43400000   1.58700000<br>   Mo     12.87500000   7.43400000   4.76100000<br>   Mo     12.87500000   7.43400000   7.93500000<br>   Mo     12.87500000   7.43400000  11.00400000<br>   P      9.65600000   5.57600000   0.00000000<br>   P      9.65600000   5.57600000   3.17400000<br>   P      9.65600000   5.57600000   6.34800000<br>   P      9.65600000   5.57600000   9.58600000<br>   Mo     16.09400000   7.43400000   1.58700000<br>   Mo     16.09400000   7.43400000   4.76100000<br>   Mo     16.09400000   7.43400000   7.93500000<br>   Mo     16.09400000   7.43400000  11.00400000<br>   P      12.87500000   5.57600000   0.00000000<br>   P      12.87500000   5.57600000   3.17400000<br>   P      12.87500000   5.57600000   6.34800000<br>   P      12.87500000   5.57600000   9.58600000<br>   Mo      8.04700000  10.22200000   1.58700000<br>   Mo      8.04700000  10.22200000   4.76100000<br>   Mo      8.04700000  10.22200000   7.93500000<br>   Mo      8.04700000  10.22200000  11.00400000<br>   P      4.82800000   8.36300000   0.00000000<br>   P      17.70300000   8.36300000   3.17400000<br>   P      17.70300000   8.36300000   6.34800000<br>   P      4.82800000   8.36300000   9.58600000<br>   Mo     11.26600000  10.22200000   1.58700000<br>   Mo     11.26600000  10.22200000   4.76100000<br>   Mo     11.26600000  10.22200000   7.93500000<br>   Mo     11.26600000  10.22200000  11.00400000<br>   P      8.04700000   8.36300000   0.00000000<br>   P      8.04700000   8.36300000   3.17400000<br>   P      8.04700000   8.36300000   6.34800000<br>   P      8.04700000   8.36300000   9.58600000<br>   Mo     14.48500000  10.22200000   1.58700000<br>   Mo     14.48500000  10.22200000   4.76100000<br>   Mo     14.48500000  10.22200000   7.93500000<br>   Mo     14.48500000  10.22200000  11.00400000<br>   P      11.26600000   8.36300000   0.00000000<br>   P      11.26600000   8.36300000   3.17400000<br>   P      11.26600000   8.36300000   6.34800000<br>   P      11.26600000   8.36300000   9.58600000<br>   Mo     17.70300000  10.22200000   1.58700000<br>   Mo     17.70300000  10.22200000   4.76100000<br>   Mo     17.70300000  10.22200000   7.93500000<br>   Mo     17.70300000  10.22200000  11.00400000<br>   P      14.48500000   8.36300000   0.00000000<br>   P      14.48500000   8.36300000   3.17400000<br>   P      14.48500000   8.36300000   6.34800000<br>   P      14.48500000   8.36300000   9.58600000<br>  &END COORD<br>  &KIND Mo<br>   ELEMENT Mo<br>   BASIS_SET DZVP-MOLOPT-SR-GTH-q14<br>   POTENTIAL GTH-PBE<br>  &END KIND<br>  &KIND P<br>   ELEMENT P<br>   BASIS_SET DZVP-MOLOPT-SR-GTH-q5<br>   POTENTIAL GTH-PBE<br>  &END KIND<br> &END SUBSYS<br><br> &DFT<br>  BASIS_SET_FILE_NAME  BASIS_MOLOPT<br>  POTENTIAL_FILE_NAME  POTENTIAL<br>#  WFN_RESTART_FILE_NAME MoP100-44-pos-1-RESTART.kp<br>  CHARGE   0 <br>  MULTIPLICITY   1 <br>  &KPOINTS<br>   SCHEME MONKHORST-PACK  3  3  1<br>  &END KPOINTS<br>  &QS<br>   EPS_DEFAULT 1.0E-12 <br>#   EXTRAPOLATION USE_PREV_P <br>  &END QS<br>  &POISSON<br>   PERIODIC XYZ <br>   PSOLVER PERIODIC <br>  &END POISSON<br>  &XC<br>   &XC_FUNCTIONAL PBE<br>   &END XC_FUNCTIONAL<br>   &VDW_POTENTIAL<br>    POTENTIAL_TYPE PAIR_POTENTIAL<br>    &PAIR_POTENTIAL<br>     PARAMETER_FILE_NAME dftd3.dat<br>     TYPE DFTD3(BJ)<br>     REFERENCE_FUNCTIONAL PBE<br>     #CALCULATE_C9_TERM T <br>    &END PAIR_POTENTIAL<br>   &END VDW_POTENTIAL<br>  &END XC<br>  &MGRID<br>   CUTOFF  500<br>   REL_CUTOFF  65<br>  &END MGRID<br>  &SCF<br>   MAX_SCF 300<br>   EPS_SCF 1.0E-8 <br>#   SCF_GUESS RESTART <br>#   IGNORE_CONVERGENCE_FAILURE <br>   &DIAGONALIZATION<br>    ALGORITHM STANDARD <br>   &END DIAGONALIZATION<br>   &MIXING <br>    METHOD BROYDEN_MIXING<br>    ALPHA 0.4 <br>    NBROYDEN 8 <br>   &END MIXING<br>   &SMEAR<br>    METHOD FERMI_DIRAC<br>    ELECTRONIC_TEMPERATURE 300 <br>   &END SMEAR<br>   ADDED_MOS   64 <br>   &PRINT<br>    &RESTART <br><span style="white-space:pre"> </span>BACKUP_COPIES 0 <br>    &END RESTART<br>   &END PRINT<br>  &END SCF<br>  &END DFT<br>&END FORCE_EVAL<br><br>&MOTION<br> &CONSTRAINT<br>  &FIXED_ATOMS <br>   COMPONENTS_TO_FIX XYZ <br>   LIST 1 2 3 5 6 7 9 10 11 13 14 15 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 69 70 71 73 74 75 77 78 79 81 82 83 85 86 87 89 90 91 93 94 95 97 98 99 101 102 103 105 106 107 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127<br>  &END FIXED_ATOMS<br> &END CONSTRAINT<br> &PRINT<br>  &RESTART<br>   BACKUP_COPIES 0 <br>  &END RESTART<br> &END PRINT<br>&END MOTION<br>&VIBRATIONAL_ANALYSIS<br> DX 0.1 <br> NPROC_REP 60 <br></div><div> TC_PRESSURE 101325<br> TC_TEMPERATURE 298.15 <br> THERMOCHEMISTRY T <br></div><div> INTENSITIES T <br> FULLY_PERIODIC T <br> &PRINT<br>  &MOLDEN_VIB <br>  &END MOLDEN_VIB<br> &END PRINT<br>&END VIBRATIONAL_ANALYSIS<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, May 5, 2024 at 5:18:00 PM UTC+8 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi ....<div><br></div><div>This property is calculated only for molecule in gas phase, and not when PBC are used</div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 4, 2024 at 4:27:07 PM UTC+2 <a rel="nofollow">rafiq...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Like what should I write in input file for thermochemistry calculation?</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <<a rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi...<div><br></div><div><br><span style="box-sizing:border-box;font-weight:700;margin:0px 0px 6px;display:table;font-size:14.4px;line-height:normal;background:repeat rgb(231,242,250);color:rgb(41,128,185);border-top-width:3px;border-top-style:solid;border-top-color:rgb(106,176,222);padding:6px;font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;color:rgb(0,0,0)"><span style="box-sizing:border-box">THERMOCHEMISTRY</span></span><em style="box-sizing:border-box;display:inline-block;padding-right:8px;max-width:100%"><span style="box-sizing:border-box"><span style="box-sizing:border-box">:</span></span><span style="box-sizing:border-box"> </span><span style="box-sizing:border-box">logical</span></em><em style="box-sizing:border-box;display:inline-block;padding-right:8px;max-width:100%"><span style="box-sizing:border-box"></span><span style="box-sizing:border-box"><span style="box-sizing:border-box">=</span></span><span style="box-sizing:border-box"> </span><span style="box-sizing:border-box">F</span></em><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html#CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY" title="Link to this definition" style="box-sizing:border-box;color:rgb(64,64,64);display:inline-block;font-weight:normal;font-stretch:normal;line-height:1;font-family:FontAwesome;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;font-size:14.4px;opacity:0;margin-left:0.5em" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=pt&q=https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html%23CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY&source=gmail&ust=1715172722374000&usg=AOvVaw3DwcHduqsb_baP766-h6mn">ïƒ</a></span><span style="font-size:16px;box-sizing:border-box;margin:0px 0px 12px 24px;line-height:24px;color:rgb(64,64,64);font-family:Lato,proxima-nova,"Helvetica Neue",Arial,sans-serif"><p style="box-sizing:border-box;line-height:24px;margin:0px 0px 12px"><strong style="box-sizing:border-box">Lone keyword:</strong> <span style="box-sizing:border-box;font-family:SFMono-Regular,Menlo,Monaco,Consolas,"Liberation Mono","Courier New",Courier,monospace;font-size:12px;max-width:100%;background-image:none;background-position:0% 0%;background-size:auto;background-repeat:repeat;background-origin:padding-box;background-clip:border-box;border:1px solid rgb(225,228,229);padding:2px 5px;color:rgb(231,76,60);overflow-x:auto"><span style="box-sizing:border-box">T</span></span></p><p style="box-sizing:border-box;line-height:24px;margin:0px">Calculation of the thermochemical data. <b>Valid for molecules in the gas phase.</b></p><p style="box-sizing:border-box;line-height:24px;margin:0px"><br></p><p style="box-sizing:border-box;line-height:24px;margin:0px">Regards</p><p style="box-sizing:border-box;line-height:24px;margin:0px">Marcella</p></span></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 3, 2024 at 2:23:20 PM UTC+2 <a rel="noreferrer nofollow">rafiq...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>&VIBRATIONAL_ANALYSIS</div> DX 0.1 <br> NPROC_REP 48<br> TC_PRESSURE 101325 <br> TC_TEMPERATURE 298.15 <br> THERMOCHEMISTRY T<br> FULLY_PERIODIC T<br>&END VIBRATIONAL_ANALYSIS<br><div><br></div><div>Why in output file no thermochemistry? See my output file.</div><div><br></div><div>VIB|            142          143          144<br> VIB|Frequency (cm^-1)  439.322414      439.460912      445.868786<br> VIB|Red.Masses (a.u.)   34.271393       34.269852       34.289785<br> VIB|Frc consts (a.u.)   0.003268       0.003272       0.003469<br> ATOM  EL       X   Y   Z     X   Y   Z     X   Y   Z  <br>   3  Mo       0.01 -0.00  0.02   -0.00  0.00  0.03   -0.00 -0.00 -0.03<br>   4  Mo       0.02 -0.00 -0.03   -0.00  0.01 -0.07   0.00  0.00 -0.05<br>   8  P       -0.28  0.04  0.00   0.08 -0.17  0.00   0.00  0.00  0.24<br>  11  Mo      -0.01 -0.00 -0.00   0.00 -0.00 -0.03   -0.00 -0.00 -0.03<br>  12  Mo      -0.02 -0.01  0.00   0.00 -0.01  0.07   0.00  0.00 -0.05<br>  16  P       0.28  0.12  0.00   -0.08  0.17 -0.00   0.00  0.00  0.24<br>  19  Mo       0.01 -0.00  0.02   -0.00  0.00  0.03   0.00 -0.00 -0.03<br>  20  Mo       0.02 -0.00 -0.03   -0.00  0.01 -0.07   -0.00  0.00 -0.05<br>  24  P       -0.28  0.04  0.00   0.08 -0.16  0.00   0.00 -0.00  0.24<br>  27  Mo      -0.01 -0.00 -0.00   0.00 -0.00 -0.03   0.00 -0.00 -0.03<br>  28  Mo      -0.02 -0.01  0.00   0.00 -0.01  0.07   -0.00  0.00 -0.05<br>  32  P       0.28  0.12 -0.00   -0.08  0.16 -0.01   -0.00 -0.00  0.24<br>  35  Mo      -0.00 -0.00 -0.04   -0.01  0.00  0.01   0.00  0.00 -0.03<br>  36  Mo      -0.00 -0.00  0.08   -0.02  0.00 -0.02   -0.00 -0.00 -0.05<br>  40  P       0.07  0.08 -0.01   0.29 -0.04  0.00   0.00 -0.00  0.24<br>  43  Mo       0.00  0.00  0.02   0.01 -0.00 -0.01   0.00  0.00 -0.03<br>  44  Mo       0.00  0.01 -0.05   0.02 -0.00  0.02   -0.00 -0.00 -0.05<br>  48  P       -0.07 -0.24  0.00   -0.29  0.04  0.00   -0.00 -0.00  0.24<br>  51  Mo      -0.00 -0.00 -0.04   -0.01  0.00  0.01   0.00  0.00 -0.03<br>  52  Mo      -0.00 -0.00  0.08   -0.02  0.00 -0.02   0.00 -0.00 -0.05<br>  56  P       0.07  0.08 -0.01   0.29 -0.04  0.00   0.00 -0.00  0.25<br>  59  Mo       0.00  0.00  0.02   0.01 -0.00 -0.01   -0.00  0.00 -0.03<br>  60  Mo       0.00  0.01 -0.05   0.02 -0.00  0.02   0.00 -0.00 -0.05<br>  64  P       -0.07 -0.24  0.00   -0.29  0.04 -0.00   0.00  0.00  0.24<br>  67  Mo       0.01 -0.00  0.02   -0.00  0.00  0.03   -0.00 -0.00 -0.03<br>  68  Mo       0.02 -0.00 -0.03   -0.00  0.01 -0.07   0.00 -0.00 -0.05<br>  72  P       -0.27  0.04  0.00   0.07 -0.17  0.00   0.00  0.00  0.24<br>  75  Mo      -0.01 -0.00 -0.00   0.00 -0.00 -0.03   0.00 -0.00 -0.03<br>  76  Mo      -0.02 -0.01  0.00   0.00 -0.01  0.07   -0.00 -0.00 -0.05<br>  80  P       0.27  0.12  0.00   -0.07  0.17 -0.00   0.00  0.00  0.24<br>  83  Mo       0.01 -0.00  0.02   -0.00  0.00  0.03   -0.00 -0.00 -0.03<br>  84  Mo       0.02 -0.00 -0.03   -0.00  0.01 -0.07   -0.00 -0.00 -0.05<br>  88  P       -0.27  0.04  0.00   0.07 -0.17  0.00   -0.00  0.00  0.24<br>  91  Mo      -0.01 -0.00 -0.00   0.00 -0.00 -0.03   0.00  0.00 -0.03<br>  92  Mo      -0.02 -0.01  0.00   0.00 -0.01  0.07   0.00 -0.00 -0.05<br>  96  P       0.27  0.12 -0.00   -0.07  0.17 -0.00   -0.00  0.00  0.24<br>  99  Mo      -0.00 -0.00 -0.04   -0.01  0.00  0.01   -0.00  0.00 -0.03<br>  100  Mo      -0.00 -0.00  0.08   -0.02  0.00 -0.02   -0.00  0.00 -0.05<br>  104  P       0.07  0.08 -0.01   0.29 -0.04 -0.00   -0.00 -0.00  0.24<br>  107  Mo       0.00  0.01  0.02   0.01 -0.00 -0.01   0.00  0.00 -0.03<br>  108  Mo       0.00  0.01 -0.05   0.02 -0.00  0.02   -0.00  0.00 -0.05<br>  112  P       -0.07 -0.24  0.00   -0.29  0.04 -0.00   -0.00 -0.00  0.24<br>  115  Mo      -0.00 -0.00 -0.04   -0.01  0.00  0.01   -0.00 -0.00 -0.03<br>  116  Mo      -0.00 -0.00  0.08   -0.02  0.00 -0.02   0.00  0.00 -0.05<br>  120  P       0.07  0.08 -0.00   0.29 -0.05  0.00   0.00 -0.00  0.24<br>  123  Mo       0.00  0.01  0.02   0.01 -0.00 -0.01   0.00  0.00 -0.03<br>  124  Mo       0.00  0.01 -0.05   0.02 -0.00  0.02   -0.00 -0.00 -0.05<br>  128  P       -0.07 -0.24  0.00   -0.29  0.05 -0.00   0.00 -0.00  0.24<br><br><br><br> -------------------------------------------------------------------------------<br> -                                       -<br> -                 DBCSR STATISTICS               -<br> -                                       -<br> -------------------------------------------------------------------------------<br> COUNTER                   TOTAL    BLAS    SMM    ACC<br> flops inhomo. stacks              0    0.0%    0.0%    0.0%<br> flops total             0.000000E+00    0.0%    0.0%    0.0%<br> flops max/rank            0.000000E+00    0.0%    0.0%    0.0%<br> matmuls inhomo. stacks             0    0.0%    0.0%    0.0%<br> matmuls total                  0    0.0%    0.0%    0.0%<br> number of processed stacks           0    0.0%    0.0%    0.0%<br> average stack size                   0.0    0.0    0.0<br> marketing flops           0.000000E+00<br> -------------------------------------------------------------------------------<br> -                                       -<br> -            DBCSR MESSAGE PASSING PERFORMANCE            -<br> -                                       -<br> -------------------------------------------------------------------------------<br> ROUTINE       CALLS    AVE VOLUME [Bytes]<br> MP_Bcast         1           12.<br> MP_Allreduce    1316782            8.<br> MP_Alltoall    12045666         733641.<br> -------------------------------------------------------------------------------<br><br></div></blockquote></div>
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