Dr. Leonid Yelash wrote:
Hello all together,
in my compilation of Gromacs 4.0.5 on JUGENE (a Blue
Gene/P machine in Jülich), the -append option does not
work properly.
Possibly that's intrinsic to the way I/O is handled on BlueGene. It
should be simple to create a test program that tries to append to an
existing file.
Mark
When i restart a simulation from a checkpoint, the mdrun
recognizes the checkpoint and -append (one can see it in
md.log), but instead of appending to md.log, traj.trr, ener.edr,
it overwrites them. The file offsets in state.cpt (printed
by gmxdump -cp) are shown here:
number of output files = 3
output filename = md.log
file_offset_high = 0
file_offset_low = 21265
output filename = traj.trr
file_offset_high = 0
file_offset_low = 9021240
output filename = ener.edr
file_offset_high = 0
file_offset_low = 5872
The same distribution compiled for JUMP (a Power6 machine
running under AIX) works correctly. Details to the machines
can be found here
http://www.fz-juelich.de/jsc/service/sco_ibmBGP
http://www.fz-juelich.de/jsc/service/sco_ibmP6
Does anybody know how to solve/work around? At the
moment i have to store continuations of a simulation run into
different directories, which complicates analysing data, e.g.
the calculation of time-dependent properties for the whole run.
Many thanks in advance for any hints!
Leonid
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