<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>Hi Jesper,<div><br></div><div>This occurs when you ask for a number of steps that exceed the </div><div>the size of an integer! I got the same problem recently ...</div><div><br></div><div>The only solution I found was to make a new mdp file where t0 </div><div>is the old time and asking for the extension you need ... you can</div><div>give trr and edr files to grompp so the tpr file is a continuation of </div><div>earlier one ...</div><div><div><br></div><div>XAvier.</div><div><br><div><div>On Feb 24, 2011, at 11:50 AM, Jesper Sørensen wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div lang="DA" link="blue" vlink="purple"><div class="WordSection1" style="page: WordSection1; "><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Hi,<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">I am trying to extend the run time in tpr file to include more steps using tpbconv…<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">This has worked well for a while, but now I get two errors…<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">One is that it writes “now -2074660000 steps”, which doesn’t make sense – why is this number negative…<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Also, “You've simulated long enough. Not writing tpr file”<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">If I extend the simulation using the –nsteps flag, then it will write the tpr file, but still comes up with negative numbers whens starting mdrun with the file, which mdrun does not exactly like.<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Output is a s follows:<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">READING COORDS, VELS AND BOX FROM TRAJECTORY ../T305/512DPPC_9728W_305K_625ns.trr...<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">trn version: GMX_trn_file (single precision)<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Read trr frame 4166: step 2124660000 time 53116500.000<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Using frame of step 2124660000 time 5.31165e+07<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Extending remaining runtime of by 625000 ps (now -2074660000 steps)<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">You've simulated long enough. Not writing tpr file<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Best regards,<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; font-size: 11pt; font-family: Calibri, sans-serif; "><span lang="EN-US">Jesper<o:p></o:p></span></div></div>--<span class="Apple-converted-space"> </span><br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" style="color: blue; text-decoration: underline; ">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" style="color: blue; text-decoration: underline; ">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at<span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/Support/Mailing_Lists/Search" style="color: blue; text-decoration: underline; ">http://www.gromacs.org/Support/Mailing_Lists/Search</a><span class="Apple-converted-space"> </span>before posting!<br>Please don't post (un)subscribe requests to the list. Use the<span class="Apple-converted-space"> </span><br>www interface or send it to<span class="Apple-converted-space"> </span><a href="mailto:gmx-users-request@gromacs.org" style="color: blue; text-decoration: underline; ">gmx-users-request@gromacs.org</a>.<br>Can't post? Read<span class="Apple-converted-space"> </span><a href="http://www.gromacs.org/Support/Mailing_Lists" style="color: blue; text-decoration: underline; ">http://www.gromacs.org/Support/Mailing_Lists</a></div></span></blockquote></div><br></div></div></body></html>