Hi justin, I correct command as follow and g_enemat -f ener.edr -groups groups.dat -coul -lj
out-put is like Opened ener.edr as single precision energy file Will read groupnames from inputfile Read 2 groups group 0WARNING! could not find group (null):energy-energy (0,0)in energy file WARNING! could not find group (null):energy-extra34 (0,1)in energy file group 1WARNING! could not find group (null):extra34-extra34 (1,1)in energy file Will select half-matrix of energies with 9 elements Last energy frame read 50000 time 10000.000 Will build energy half-matrix of 2 groups, 9 elements, over 50001 frames Segmentation fault (core dumped) On Mon, Oct 8, 2012 at 3:22 PM, Justin Lemkul <[email protected]> wrote: > > > On 10/8/12 5:40 AM, rama david wrote: > >> Hi justin, >> >> As per your advice, >> >> g_enemat -f ener.edr -groups groups.dat -nocoul -nolj >> >> >> Opened ener.edr as single precision energy file >> Will read groupnames from inputfile >> Read 2 groups >> group 0WARNING! could not find group (null):energy-energy (0,0)in energy >> file >> WARNING! could not find group (null):energy-extra34 (0,1)in energy file >> group 1WARNING! could not find group (null):extra34-extra34 (1,1)in energy >> file >> >> Will select half-matrix of energies with 0 elements >> Last energy frame read 50000 time 10000.000 >> Will build energy half-matrix of 2 groups, 0 elements, over 50001 frames >> Segmentation fault (core dumped) >> >> What is the reason ??? >> >> > I told you to add the -coul flag, not -nocoul. With the above command, > you're explicitly telling g_enemat to not do anything useful. > > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
