[gmx-users] Is gromacs4.6 incompatible with some old tpr files?

David van der Spoel spoel at xray.bmc.uu.se
Sat Feb 23 08:20:48 CET 2013

On 2013-02-23 06:06, Daniel Wang wrote:
> Hi guys~
> I have a tpr file which works perfectly with gromacs4.5. When using
> gromacs4.6 with only 1 mpi process, it works normally. However, something
> went wrong when process number came to 2 or more.
> e.g.
> mpirun -n 6 mdrun_mpi -s gmx_workload2.tpr
> then it crashes:
> Reading file gmx_workload2.tpr, VERSION 4.0 (single precision)
> Note: file tpx version 58, software tpx version 83
> Fatal error in PMPI_Bcast: Invalid buffer pointer, error stack:
> PMPI_Bcast(1920): MPI_Bcast(buf=(nil), count=56, MPI_BYTE, root=0,
> MPI_COMM_WORLD) failed
> PMPI_Bcast(1840): Null buffer pointer
> I'm using icc11 and intel mpi 4.0. My cluster and gromacs4.6 are supposed
> to be properly configured because they works fine with other (newer
> version) tpr files. Could anyone find out what happened? Input file can be
> downloaded at http://www.hpcchina.org/doc/gromacs_workload.tar.gz
> Thanks~
I have created a bug report http://redmine.gromacs.org/issues/1156 since
I could reproduce the bug. Thanks for reporting.

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

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