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 às 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"></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>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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