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</o:shapelayout></xml><![endif]--></head><body lang=DA link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Hi,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><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></p><p class=MsoNormal><span lang=EN-US>This has worked well for a while, but now I get two errors… <o:p></o:p></span></p><p class=MsoNormal><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></p><p class=MsoNormal><span lang=EN-US>Also, “You've simulated long enough. Not writing tpr file”<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><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></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Output is a s follows:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>READING COORDS, VELS AND BOX FROM TRAJECTORY ../T305/512DPPC_9728W_305K_625ns.trr...<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>trn version: GMX_trn_file (single precision)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Read trr frame 4166: step 2124660000 time 53116500.000<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Using frame of step 2124660000 time 5.31165e+07<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Extending remaining runtime of by 625000 ps (now -2074660000 steps)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>You've simulated long enough. Not writing tpr file<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Jesper<o:p></o:p></span></p></div></body></html>