[gmx-users] How do I examine the results didn't write issue
lina.lastname at gmail.com
Mon Sep 12 15:10:49 CEST 2011
On Mon, Sep 12, 2011 at 8:33 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> lina wrote:
>> I am confused, why the job is running,
>> but they did not write the .edr, .log .xtc ... files.
>> Everything showed so normal, just not writing,
>> when I used thread, all is fine, the writing is normal.
>> just use mpi, I tried different nodes, still not work, now two hours
>> later, still no writing, just running.
>> Thanks for providing any clue for me to examine.
> Sounds like your MPI implementation is broken or you haven't issued the
> command right. If you have a test command that you know should work, run
> that. Otherwise, it's impossible to know if the problem is with Gromacs or
> something external. If you compiled with threading support, but not MPI (in
> a separate binary) then MPI will not work on the thread-enabled executable.
I suspected it's MPI issue, but couple of days ago it's fine, and the
results was able to write.
I installed both MPI and thread but with different prefix to distinguish.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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