[AMBER] Different convergence in pmemd.cuda against CPU

From: Hiromasa WATANABE <hi-watanabe.hpc.co.jp>
Date: Tue, 16 Dec 2014 13:42:18 +0900

Hi,

We have run TIP3P water system (300K, 1bar) using AMBER12(patch 21).

pmemd.cuda(x4 or x8 parallel) converge density to 0.95g/cc,
whereas sander(x8), pmemd(x8) and pmemd.cuda(x1, x2) converge to 0.98g/cc.

Please suggest any ideas to us.

Best regards,
WATANABE 

-- 
Hiromasa WATANABE
Manager, Ph.D.
HPC Dept., Technology Gr., HPC SYSTEMS Inc.
Head office: LOOP-X 8F, 3-9-15 Wangan, Minato-ku, Tokyo, Japan 108-0022.
Email: hi-watanabe.hpc.co.jp
www.hpc.co.jp
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Received on Mon Dec 15 2014 - 21:00:02 PST
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