[gmx-developers] restarting from cpt with different #nodes

David van der Spoel spoel at xray.bmc.uu.se
Fri Jul 9 21:47:28 CEST 2010


when I restart a run from a checkpoint file made on 8 processors, it 
runs on 8 or 2 or 1 processors, but when I run it on 4 processors it 
crashes at step zero with this message:

Program mdrun, VERSION 4.0.99-dev-20100708-f7f0d52
Source code file: /home/spoel/GG/gromacs/src/gmxlib/pbc.c, line: 860

Fatal error:
Internal error in pbc_dx_aiuc, set_pbc_dd or set_pbc has not been called
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Any clues?

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

More information about the gromacs.org_gmx-developers mailing list