Hi Xavier,
That worked, thanks Would it also work if I just gave the old state.cpt file to mdrun? Jesper From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of XAvier Periole Sent: 24. februar 2011 12:19 To: Discussion list for GROMACS users Subject: Re: [gmx-users] negative steps from tpbconv Hi Jesper, This occurs when you ask for a number of steps that exceed the the size of an integer! I got the same problem recently ... The only solution I found was to make a new mdp file where t0 is the old time and asking for the extension you need ... you can give trr and edr files to grompp so the tpr file is a continuation of earlier one ... XAvier. On Feb 24, 2011, at 11:50 AM, Jesper Sørensen wrote: Hi, I am trying to extend the run time in tpr file to include more steps using tpbconv This has worked well for a while, but now I get two errors One is that it writes now -2074660000 steps, which doesnt make sense why is this number negative Also, You've simulated long enough. Not writing tpr file 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. Output is a s follows: READING COORDS, VELS AND BOX FROM TRAJECTORY ../T305/512DPPC_9728W_305K_625ns.trr... trn version: GMX_trn_file (single precision) Read trr frame 4166: step 2124660000 time 53116500.000 Using frame of step 2124660000 time 5.31165e+07 Extending remaining runtime of by 625000 ps (now -2074660000 steps) You've simulated long enough. Not writing tpr file Best regards, Jesper -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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