It's a bit strange but while running on clusted in a single processor mode ptraj runs for hours:
mpirun -as single -np 1 -maxtime 360 ptraj fzd5-7_w.prmtop < fzd5_w_ca.calc_rms
while on central node just several minutes.
I am not sure if this is a question to Amber mailing list or cluster admins, but I don't understand what causes such a difference.
Sincerely yours,
Andrew
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Received on Fri Aug 27 2010 - 10:00:04 PDT
