<div dir="auto">But why it can not calculate thermochemistry.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><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" target="_blank" rel="noreferrer"></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 href="mailto:rafiq...@gmail.com" target="_blank" rel="noreferrer">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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