Hi, That all seems very strange. It looks like you're running MPI-enabled tools, and from your build tree rather than an install tree. Neither of those uses are encouraged (almost no tools support MPI), though they may work. I would do a proper install, and configure without MPI, to remove various potential sources of weirdness there. Please report back what you see. Using gmxcheck on the -edr files can be a better way to get sanity feedback than using g_energy.
Mark On Mon, May 19, 2014 at 10:13 PM, Gmx QA <gmxquesti...@gmail.com> wrote: > Dear users > > I have a simulation of a pure popc bilayer for which I am trying to > calculate the area-per-headgroup for the lipids, simply by using (box_x * > box_y) / num_lipids > > My run is split into different parts, and I was looking at first combining > the .edr-files with eneconv and then using g_energy to extract the > box-vectors. > > However, when I enter the following: > $ ~/gromacs-4.6.5/build/src/tools/eneconv_mpi -f prod.part000*edr -o > prod.edr > > I first get this: > > Opened prod.part0001.edr as single precision energy file > Reading energy frame 1 time 20.000 > Opened prod.part0002.edr as single precision energy file > Energy files don't match, different number of energies: > prod.part0001.edr: 52 > prod.part0002.edr: 52 > > Continue conversion using only the first 52 terms (n/y)? > > This is puzzling, since a "manual" inspection with g_energy of each of > these two files show the exact same 52 energy terms (and indeed 52==52 :-) > > Then web I press y, the following pops up: > > Opened prod.part0002.edr as single precision energy file > Opened prod.part0003.edr as single precision energy file > Energy files don't match, different number of energies: > prod.part0002.edr: 52 > prod.part0003.edr: 48 > > Continue conversion using only the first 48 terms (n/y)? > > which seems even more strange, since again, using g_energy, there is > exactly 52 identical energy terms in these two files. > > Any ideas about what I am missing, and if should be concerned? Obviously I > can use g_energy on each .edr-file separately, and the concatenate the > .xvg-files afterwards, but using eneconv first seems more appropriate > somehow :-) > > Thanks > /PK > -- > 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. > -- 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.