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    <div class="moz-cite-prefix">Hi,<br>
      <br>
      That is not only a quick fix, but also the real fix.<br>
      I field an issue:<br>
      <a class="moz-txt-link-freetext" href="http://redmine.gromacs.org/issues/1273">http://redmine.gromacs.org/issues/1273</a><br>
      and the fix:<br>
      <a class="moz-txt-link-freetext" href="https://gerrit.gromacs.org/#/c/2432/">https://gerrit.gromacs.org/#/c/2432/</a><br>
      <br>
      Cheers,<br>
      <br>
      Berk<br>
      <br>
      On 06/03/2013 09:24 PM, francesco oteri wrote:<br>
    </div>
    <blockquote
cite="mid:CAFQcp-NpirVcm3eKC0UXzw1HKMLC2sH0M0pt42=rwfyNthSDuA@mail.gmail.com"
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      <div dir="ltr">A quick fix might be changing the lines:
        <div><br>
        </div>
        <div>
          <div>&nbsp; &nbsp; &nbsp; &nbsp; if ( (gs.set[eglsSTOPCOND] &lt; 0 ) || (
            (gs.set[eglsSTOPCOND] &gt; 0 ) &amp;&amp; ( bNS ||
            ir-&gt;nstlist == 0)) )</div>
          <div>&nbsp; &nbsp; &nbsp; &nbsp; {</div>
          <div>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; bLastStep = TRUE;</div>
          <div>&nbsp; &nbsp; &nbsp; &nbsp; }</div>
        </div>
        <div><br>
        </div>
        <div style="">in</div>
        <div style="">&nbsp; &nbsp; &nbsp; &nbsp; if ( (gs.set[eglsSTOPCOND] &lt; 0 ) || (
          (gs.set[eglsSTOPCOND] &gt; 0 ) &amp;&amp; (&nbsp;bNStList&nbsp;||
          ir-&gt;nstlist == 0)) )<br>
        </div>
        <div style="">
          <div>
            <div>&nbsp; &nbsp; &nbsp; &nbsp; {<br>
            </div>
            <div>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; bLastStep = TRUE;</div>
            <div>&nbsp; &nbsp; &nbsp; &nbsp; }</div>
          </div>
          <div><br>
          </div>
        </div>
        <div style="">What do you think about?</div>
        <div style=""><br>
        </div>
        <div style="">Francesco &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;<br>
        </div>
        <div><br>
        </div>
        <div><br>
        </div>
      </div>
      <div class="gmail_extra"><br>
        <br>
        <div class="gmail_quote">2013/6/3 francesco oteri <span
            dir="ltr">&lt;<a moz-do-not-send="true"
              href="mailto:francesco.oteri@gmail.com" target="_blank">francesco.oteri@gmail.com</a>&gt;</span><br>
          <blockquote class="gmail_quote" style="margin:0 0 0
            .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div dir="ltr">Dear gromacs developers,
              <div><br>
              </div>
              <div>analyzing a hunging replica exchange simulation, I
                might have figured out a problem (likely a bug).</div>
              <div><br>
              </div>
              <div>Let's suppose I am running replica exchange with
                -maxh, -replex 50 and&nbsp;neighbour searching frequence = 5
                steps&nbsp;.&nbsp;</div>
              <div><br>
              </div>
              <div>If I well understood, once the code run for maxh*0.99
                it stops at the next neighbour searching step.</div>
              <div><br>
              </div>
              <div>If the program reaches maxh*0.99 let's say at the
                step 50, the next&nbsp;neighbour searching step is the 55.
                But if 2 replicas exchange at step 50, it implies
                rebuilding the neighbour searching&nbsp;</div>
              <div>( because in the code bExchanged=TRUE implies bNS to
                be TRUE).&nbsp;</div>
              <div><br>
              </div>
              <div>These two replicas so stop at step 51 but the other
                replicas continue until the 55th step.&nbsp;</div>
              <div>Here the problem appears. In this case mdrun performs
                global communication calling compute_global next to the
                line commented as:</div>
              <div>&nbsp;/* ############## IF NOT VV, Calculate globals HERE,
                also iterate constraints &nbsp;############ */<br>
              </div>
              <div><br>
              </div>
              <div>Since the 2 replicas that exchanged already ended,
                mdrun hungs.</div>
              <div>
                <br>
              </div>
              <div>Maybe my analysis is&nbsp;incorrect&nbsp;and in this case I
                apologize.</div>
              <div>In any case, if nobody did, I am looking for a fix.</div>
              <span class="HOEnZb"><font color="#888888">
                  <div><br>
                  </div>
                  <div>Francesco</div>
                  <div><br>
                  </div>
                  <div><br>
                  </div>
                </font></span></div>
          </blockquote>
        </div>
        <br>
        <br clear="all">
        <div><br>
        </div>
        -- <br>
        Cordiali saluti, Dr.Oteri Francesco
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