<div dir="ltr">Thanks, Ben. I have checked without the <span style="font-size:12.8px">ProjectStates = {} and it is working.</span><span style="font-size:12.8px"></span><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Thanking you,</span></div><div><span style="font-size:12.8px">Sincerely,</span></div><div><span style="font-size:12.8px">Sharma.</span></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000">--------------------------------------------------------------------<br><font size="2" face="arial, helvetica, sans-serif">Sharma</font></font></div><div dir="ltr"><font color="#000000" face="arial, helvetica, sans-serif"><a href="http://www.chem.rochester.edu/groups/huo/people/" target="_blank">http://www.chem.rochester.edu/groups/huo/people/</a></font></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Feb 9, 2017 at 7:23 AM, Ben Hourahine <span dir="ltr"><<a href="mailto:benjamin.hourahine@strath.ac.uk" target="_blank">benjamin.hourahine@strath.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
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    <p>Hello Sharma,</p>
    <p>the problem is due to a bug where new file IDs are requested
      every time projection of states happens. As you are requesting
      this for every MD step, the code depletes the possible file
      handles (this is set to be maxId = 65535 in lib_io/fileid.F90).
      For the moment, if you comment out the<br>
    </p>
    <p>ProjectStates = {}<br>
    </p>
    blocks, this should work (the files were being over-written at each
    step anyway).<br>
    <br>
    Regards<br>
    <br>
    Ben<div><div class="h5"><br>
    <br>
    <div class="m_2857530810698132861moz-cite-prefix">On 07/02/17 15:38, Sharma SRK Chaitanya
      Yamijala wrote:<br>
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      <div dir="ltr">Dear <span style="font-size:12.8px">Bálint and Ben,</span>
        <div><span style="font-size:12.8px"><br>
          </span></div>
        <div><span style="font-size:12.8px">I haven't modified the
            source code  (But, I am planning to do so </span><span style="font-size:12.8px">to print the </span>eigvecs<span style="font-size:12.8px"> etc at each MD time-step</span><span style="font-size:12.8px">). I have attached the files. SKF
            parameters for Cd and Se are sent to your email-ID <<a href="mailto:aradi@uni-bremen.de" target="_blank">aradi@uni-bremen.de</a>>. Other
            parameters are from </span>mio<span style="font-size:12.8px">.</span></div>
        <div><span style="font-size:12.8px"><br>
          </span></div>
        <div><span style="font-size:12.8px">Thanks,</span></div>
        <div><span style="font-size:12.8px">Sincerely,</span></div>
        <div><span style="font-size:12.8px">Sharma.</span></div>
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                          <div dir="ltr"><font color="#000000">------------------------------<wbr>------------------------------<wbr>--------<br>
                              <font size="2" face="arial, helvetica,
                                sans-serif">Sharma</font></font></div>
                          <div dir="ltr"><font color="#000000" face="arial, helvetica, sans-serif"><a href="http://www.chem.rochester.edu/groups/huo/people/" target="_blank">http://www.chem.rochester.edu/<wbr>groups/huo/people/</a></font></div>
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          <div class="gmail_quote">On Tue, Feb 7, 2017 at 2:21 AM,
            Bálint Aradi <span dir="ltr"><<a href="mailto:aradi@uni-bremen.de" target="_blank">aradi@uni-bremen.de</a>></span>
            wrote:<br>
            <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
              Sharma,<br>
              <span><br>
                > I am running into this error frequently while
                running NVT MD simulations<br>
                > with more than 20,000 steps or so. Is it a known
                error? How to avoid it?<br>
                <br>
              </span>Do you use DFTB+ as it is on the website, or did
              you do any<br>
              modifications yourself to it? It seems, that getFileId()
              is invoked too<br>
              many times. However, in DFTB+ each file calls it usually
              only once and<br>
              stores the id, so it should not go out of ids.<br>
              <br>
              If you use the official DFTB+ binary/source, could you
              send me a self<br>
              containing example, so that I can reproduce and
              investigate the issue?<br>
              <br>
                Best regards,<br>
              <br>
                Bálint<br>
              <span class="m_2857530810698132861m_7773317268354897932HOEnZb"><font color="#888888"><br>
                  <br>
                  --<br>
                  Dr. Bálint Aradi<br>
                  Bremen Center for Computational Materials Science,
                  University of Bremen<br>
                  <a href="http://www.bccms.uni-bremen.de/cms/people/b_aradi/" rel="noreferrer" target="_blank">http://www.bccms.uni-bremen.de<wbr>/cms/people/b_aradi/</a><br>
                  <br>
                  <br>
                </font></span><br>
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          <br>
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    <br>
    </div></div><pre class="m_2857530810698132861moz-signature" cols="72"><span class="">-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    <a href="tel:+44%20141%20548%202325" value="+441415482325" target="_blank">+44 141 548 2325</a>, <a class="m_2857530810698132861moz-txt-link-abbreviated" href="mailto:benjamin.hourahine@strath.ac.uk" target="_blank">benjamin.hourahine@strath.ac.<wbr>uk</a></span>

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263</pre>
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