On 4/21/15 10:41 AM, Michael Brunsteiner wrote: >> >> Hi, >> I just tried to continue a simulation, after having extended the total time >> using >> >> gmx convert-tpr -s original-xxx.tpr -o xxx.tpr -until 400000 >> mdrun -nt 4 -deffnm xxx -cpi xxx.cpt >> >> xxx.cpt, xxx.log, and xxx.trr are present in the working directory and are >> the original output files, i.e., they were NOT modified >> >> but instead of appending the new data gmx makes backups of theoriginal files >> (i.e. renames xxx.* to #xxx.*.1#)>> and writes the data into new files >> xxx.*>> this happens both with without the -append option to mdrun ... >> the original files were produced with gmx 5.0.1 and for the extensioni tried >> to use gmx 5.0.4 ... can this be the problem?>>if so, is there a work >> around?>> other than using trjcat, which is tedious as here i am working >> with HUGE files...> > Did you enable large file support when you compiled GROMACS? no ... i wasn;'t aware there is such a thing ... some google-ing suggeststhat the limit is as low as 2Gb ... is that still true for gmx 5.0 ? ... and is it truethat a checkpoint file written with an mdrun compiled without large file support and for a trr filesize greater than 2Gb cannot be used for a run continuation? is there no work around for that ??
> Or maybe the file size is an OS limit? the trajectory files are about 20 Gb, which my 64 bit linux sould be able to handle ... thanks for the hint!michael -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
