<div dir="ltr"><div>Hello Matthias<br></div><div><br><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB"></span></div><div>Thanks for your reply.</div><div><br></div><div>Unmesh<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Jan 7, 2019 at 10:19 PM Krack Matthias (PSI) <<a href="mailto:matthia...@psi.ch">matthia...@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div lang="EN-US"> <div class="gmail-m_5237196625781483434WordSection1"> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB">The PINT module writes dcd files in a different manner. Thus dumpdcd would only work after the PINT I/O routines have been adapted.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="EN-GB"><u></u> <u></u></span></p> <p class="MsoNormal"><b><span style="font-size:11pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11pt;font-family:"Calibri",sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Unmesh Mondal<br> <b>Sent:</b> Donnerstag, 3. Januar 2019 10:25<br> <b>To:</b> cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:11094] reading dcd file from Path Integral MD<u></u><u></u></span></p> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">Dear Cp2k Users,<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <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:10pt;font-family:"Arial",sans-serif">[ <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html" target="_blank"> MOTION</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html" target="_blank"> PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html" target="_blank"> TRAJECTORY</a>]</span> is in dcd (<span style="font-size:10pt">DCD_ALIGNED_CELL</span>). I want to dump this binary file. Can someone please help me out? <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Also, I have tried the tool dumpdcd.f90 by <span class="gmail-m_5237196625781483434f0xo1gc-d-a"> <span style="font-size:10pt;color:rgb(34,34,34)">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:<u></u><u></u></p> </div> <div> <p class="MsoNormal">"<u></u><u></u></p> </div> <div> <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<u></u><u></u></p> </div> <div> <p class="MsoNormal">"<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Attaching a dcd file of a PINT simulation. <u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><span class="gmail-m_5237196625781483434hoenzb"><span style="color:rgb(136,136,136)">Unmesh Mondal</span></span><span style="color:rgb(136,136,136)"><br> <span class="gmail-m_5237196625781483434hoenzb">PhD student</span><br> <span class="gmail-m_5237196625781483434hoenzb">IISER Pune</span><br> <span class="gmail-m_5237196625781483434hoenzb">India </span></span><u></u><u></u></p> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<u></u><u></u></p> </div> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/vEGFxb0SDGA/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/vEGFxb0SDGA/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div>