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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Jadzia<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Did you try
<a href="https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/PRINT/RESTART_HISTORY.html">
https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/PRINT/RESTART_HISTORY.html</a>
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">&MOTION<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">&PRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> ..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:red"> &RESTART_HISTORY off<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:red"> &END RESTART_HISTORY</span><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D"> ..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">&END PRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D">&END MOTION<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Consolas;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com]
<b>On Behalf Of </b>Jadzia<br>
<b>Sent:</b> 06 November 2017 08:13<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> [CP2K:9630] Re: CP2K output files during mixed force evaluations<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<div>
<p class="MsoNormal">Could it be that it is not possible to deactivate the generation of the restart-files every 500th step?<o:p></o:p></p>
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<p class="MsoNormal">Possibly related CP2K options were missed in the code by accident by the developers?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best wishes,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Jadzia<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p class="MsoNormal"><br>
<br>
On Friday, November 3, 2017 at 10:24:31 AM UTC+1, Jadzia wrote:<o:p></o:p></p>
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<p class="MsoNormal">Hi everyone,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">when running CP2K with mixed force evaluations some of the output files which are generated I do not understand.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<div>
<p class="MsoNormal">I have enabled the restart files in the &MOTION section, and get two restart files with the filenames:<o:p></o:p></p>
</div>
<div>
<ul type="disc">
<li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l0 level1 lfo1">
<i> cp2k.out.restart</i><o:p></o:p></li><li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l0 level1 lfo1">
<i> cp2k.out.restart.bak-1</i><o:p></o:p></li></ul>
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<div>
<p class="MsoNormal">which is exactly how I would like it to be, no problem so far.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">The problem is that in addition I am getting every 500th step many more restart files with file names of the form "<i>cp2k.out-1_<step>.restart", i.e. </i><o:p></o:p></p>
</div>
<div>
<ul type="disc">
<li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<i>cp2k.out-1_500.restart</i><o:p></o:p></li><li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<i>cp2k.out-1_1000.restart</i><o:p></o:p></li><li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<i>cp2k.out-1_1500.restart</i><o:p></o:p></li><li class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<i>...</i><o:p></o:p></li></ul>
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<div>
<p class="MsoNormal">But why do I get them, and how can I disable their generation? My folder is filling up so quickly with these files that it is getting a problem. <o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">My input file is below, the two specific force evaluations which are included with @include are simple MM (Fist) force evaluations. <o:p></o:p></p>
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<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Looking forward to hearing from you.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Best wishes,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Jadzia<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
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<blockquote style="margin-left:30.0pt;margin-right:0cm">
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&GLOBAL</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> PROJECT cp2k.out</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> RUN_TYPE md</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> PRINT_LEVEL medium</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&END global</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&MOTION</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &MD</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> ENSEMBLE NPT_I</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> STEPS 1000000</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> TIMESTEP [fs] 1.0</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> TEMPERATURE [K] 298</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &BAROSTAT</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> PRESSURE [bar] 1.0</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> TIMECON [fs] 200.0</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END BAROSTAT</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &THERMOSTAT</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> TYPE NOSE</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> REGION molecule</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &NOSE</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> TIMECON [fs] 200.0</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END MD</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &PRINT</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &TRAJECTORY on</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> FORMAT pdb</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> FILENAME =cp2k.out.trajectory.pdb</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &EACH</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> MD 1000</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END EACH</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END TRAJECTORY</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &RESTART</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> ADD_LAST symbolic</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> BACKUP_COPIES 1</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> FILENAME =cp2k.out.restart</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &EACH</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> MD 1000</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END EACH</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END RESTART</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END PRINT</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&END MOTION</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&MULTIPLE_FORCE_EVALS</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> FORCE_EVAL_ORDER 2 3</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> MULTIPLE_SUBSYS true</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&END</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&FORCE_EVAL</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> STRESS_TENSOR analytical</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> METHOD mixed</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &MIXED</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> MIXING_TYPE genmix</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &GENERIC</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> VARIABLES a b</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> MIXING_FUNCTION a+b</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> @include ../../cp2k.in.mapping.single</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &SUBSYS</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &TOPOLOGY</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> CONNECTIVITY off</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> COORDINATE pdb</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> COORD_FILE_NAME ../../system.lambda_0.000.opt.pdb</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END TOPOLOGY</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &CELL</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> ABC 26.000 26.000 25.000</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END CELL</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New""> &END SUBSYS</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">&END FORCE_EVAL</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">@include cp2k.in.force_eval_1</span><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Courier New"">@include cp2k.in.</span><span style="font-size:10.0pt;font-family:"Courier New"">force_eval_2</span><o:p></o:p></p>
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</blockquote>
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<p class="MsoNormal"><o:p> </o:p></p>
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</div>
</div>
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