<br />Hi FX Coudert<div><br /></div><div>The run type ENERGY_FORCE discards completely the MOTION input section</div><div>You can activate the printout of forces from FORCE_EVAL/PRINT/FORCES</div><div><br /></div><div>Regards</div><div>Marcella</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 29, 2024 at 7:37:36 PM UTC+2 fxco...@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>Hi,</div><div><br></div><div>I am trying to run single-point calculations of energy, force (and stress) for specific configurations, something I had never done in my many years of using CP2K. I would like CP2K to output the forces in a .force file, but also the configuration in a .xyz file, etc.</div><div><br></div><div>I thought this would be achieved through MOTION&PRINT&FORCE&EACH and the use of the JUST_ENERGY keyword. Below is my input for the &GLOBAL and &MOTION sections… but it does not work, none of these files are created.</div><div><br></div><div>Help would be appreciated, thanks. I am probably just missing something obvious.</div><div><br></div><div>Best regards,</div><div>FX Coudert</div><div><br></div><div><br></div><br><p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)">&GLOBAL<br></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">  PROJECT ${SYSTEM}</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">  RUN_TYPE ENERGY_FORCE</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">  PRINT_LEVEL LOW</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">  WALLTIME 19:50:00</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">&END GLOBAL</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230);min-height:16px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">&MOTION</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">  &PRINT</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &CELL  ON</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      FILENAME =${SYSTEM}.cell</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">        JUST_ENERGY 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &END EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &END CELL</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &STRESS  ON</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      FILENAME =${SYSTEM}.stress</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">        JUST_ENERGY 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &END EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &END STRESS</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &TRAJECTORY  ON</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      FILENAME =${SYSTEM}.xyz</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">        JUST_ENERGY 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &END EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &END TRAJECTORY</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &FORCES  ON</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      FILENAME =${SYSTEM}.force</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">        JUST_ENERGY 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">      &END EACH</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">    &END FORCES</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">  &END PRINT</span></p>
<p style="margin:0px;font-stretch:normal;font-size:13px;line-height:normal;font-family:Helvetica;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;color:rgb(0,0,0);background-color:rgb(230,230,230)"><span style="font-variant-ligatures:no-common-ligatures">&END MOTION</span></p>
<div><br></div></blockquote></div>

<p></p>

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