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 ??? thank you in advance. With best wishes and regards Rama david. On Sat, Oct 6, 2012 at 6:47 PM, Justin Lemkul <[email protected]> wrote: > > > On 10/6/12 6:26 AM, rama david wrote: > >> Hi justin, >> >> I tried as per your suggestion. >> >> command line >> >> g_enemat -f ener.edr -groups groups.dat -temp 310 -nolj -free >> >> the 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 3 elements >> Last energy frame read 50000 time 10000.000 >> Will build energy half-matrix of 2 groups, 3 elements, over 50001 frames >> Segmentation fault (core dumped) >> >> why program not work ?? Is it bug??? or Am I doing any stupid mistake??? >> >> > It might be a bug, but I'm not sure yet. Please run the command without > the -free option (and thus without -temp) to further reduce complexity. > Then manually add the -coul flag. It should be set by default, but at > this point the screen output seems to indicate that no energy terms are > being detected. > > > -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
