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

Daniel Wang iwnking at gmail.com
Sat Feb 23 06:06:29 CET 2013

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.

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,
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

王凝枰 Daniel Wang / npbool
Computer Science & Technology, Tsinghua University

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