On Fri, Feb 8, 2013 at 7:48 AM, Subramaniam Boopathi <boopathi...@gmail.com>wrote:
> dear sir, > how can i remove this following problem > > Energies (kJ/mol) > Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 2.36059e+03 3.53976e+02 7.34586e+00 7.00084e+03 2.02621e+03 > LJ (SR) Coulomb (SR) Coul. recip. Position Rest. Potential > 7.70414e+03 -5.91044e+04 -6.76092e+03 1.80260e+00 -4.64104e+04 > Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) > 6.48550e+04 1.84446e+04 1.84446e+04 1.88479e+03 7.32453e+03 > Constr. rmsd > 4.81184e-01 > > > ------------------------------------------------------- > Program mdrun_d, VERSION 4.5.5 > Source code file: pme.c, line: 538 > > Fatal error: > 1 particles communicated to PME node 0 are more than 2/3 times the cut-off > out of the domain decomposition cell of their charge group in dimension y. > This usually means that your system is not well equilibrated. > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > Did you try following the link mdrun suggested? :-) Mark -- 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
