<br /><br /><span>On 11/05/11, <b class="name">Kavyashree M </b> <hmkvsri@gmail.com> wrote:</span><blockquote cite="mid:BANLkTi=sZ1_h4s-CdOxSHUOoTUVVszJRvA@mail.gmail.com" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite"><div class="mimepart text html">Dear users, <br /> <br /> I was running an MD in a machine with 2 quad core processors<br />using all 8 cores system cores, for some reasons I had to shift the<br /> job to another machine with 2 quad cores processors, identical OS <br />
and gromacs version using 8 cores. After I started runnning using check point<br />file it said -<br /><br />" Build time mismatch,<br /> current program: Thu Jan 20 12:00:01 IST 2011<br /> checkpoint file: Thu Jan 20 11:57:38 IST 2011<br />
<br /> Build user mismatch,<br /> current program: kavya@alder<br /> checkpoint file: kavya@yamuna<br /><br />Gromacs binary or parallel settings not identical to previous run.<br />
Continuation is exact, but is not guaranteed to be binary identical."<br /><br />How does this effect the run and also it gave a warning saying </div></blockquote><br />See http://www.gromacs.org/Documentation/Terminology/Reproducibility. Under normal circumstances there is nothing of concern.<br /><br /><blockquote cite="mid:BANLkTi=sZ1_h4s-CdOxSHUOoTUVVszJRvA@mail.gmail.com" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite"><div class="mimepart text html">"WARNING: This run will generate roughly 2054591408127343104 Mb of data" !!<br />
<br />which generally used to be around 5GB!<br /><br />What is wrong here? Kindly reply.</div></blockquote><br />Some kind of integer datatype is different on the two machines, and some kind of overflow is happening in the estimation. Don't worry about it.<br /><br />Mark