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; position: relative; 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); cursor: pointer; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; font-size: 14.4px; text-rendering: auto; opacity: 0; margin-left: 0.5em;"></a></span><span style="font-size: 16px; box-sizing: border-box; margin: 0px 0px 12px 24px; line-height: 24px; caret-color: rgb(64, 64, 64); 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-attachment: scroll; 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 rafiq...@gmail.com 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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