Thank you Tom and Ross,
you were right, it seems it´s only built the serial version of PMEMD
in the high performance computer I´m using, so I´m working on solving
this. Meanwhile, I´ve run my jobs with PMEMD of amber10, which I´ve
checked it´s compiled in parallel, but another problem has appeared.
When I run my job on 8 processors it goes forward perfectly, but
when I run it on 32 processors the job stops at the
first step and I get the following error :
vlimit exceeded for step 1; vmax = 48.6876
rank 31 in job 1 cn040.null_58505 caused collective abort of all
ranks exit status of rank 31: return code 1
How is it possible that my system keeps stable when usign 8 processors
and unstable when using 32? I guess this has to be a problem of
the compilation or configuration of PMEMD in the HPC I´m working on.
Could you give me your opinion about it?
Thank you very much.
/J.C. Muñoz
PhD student.
Institute of Chemical Research (Instituto de Investigaciones Químicas),
Sevilla, Spain.
Carbohydrates Group./
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Received on Thu Apr 15 2010 - 02:30:02 PDT
