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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The PINT module writes dcd files in a different manner. Thus dumpdcd would only work after the PINT I/O routines have been adapted.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Unmesh Mondal<br>
<b>Sent:</b> Donnerstag, 3. Januar 2019 10:25<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11094] reading dcd file from Path Integral MD<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear Cp2k Users,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I have run a path integral (PINT) molecular dynamics simuation usinig cp2k.6.1.0 . The format of the simulation trajectory<span style="font-size:10.0pt;font-family:"Arial",sans-serif">[
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html">
MOTION</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html">
PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html">
TRAJECTORY</a>]</span> is in dcd (<span style="font-size:10.0pt">DCD_ALIGNED_CELL</span>). I want to dump this binary file. Can someone please help me out?
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Also, I have tried the tool dumpdcd.f90 by <span class="f0xo1gc-d-a">
<span style="font-size:10.0pt;color:#222222">Matthias Krack</span></span> in the cp2k/tools folder which is able to do the job for a normal MD simulation but for PINT MD it gives an error:<o:p></o:p></p>
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<p class="MsoNormal">"<o:p></o:p></p>
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<p class="MsoNormal">At line 438 of file dumpdcd.f90 (unit = 5, file = 'trajectory.dcd')<br>
Fortran runtime error: I/O past end of record on unformatted file<o:p></o:p></p>
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<p class="MsoNormal">"<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Attaching a dcd file of a PINT simulation. <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 class="hoenzb"><span style="color:#888888">Unmesh Mondal</span></span><span style="color:#888888"><br>
<span class="hoenzb">PhD student</span><br>
<span class="hoenzb">IISER Pune</span><br>
<span class="hoenzb">India </span></span><o:p></o:p></p>
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