What do you mean by x4 or x8 parallel? - It is very unlikely the GPU code
will scale to this number of GPUs and it is rarely tested. Please try with
1 GPU first and see what the density converges to and we can investigate
from there.
All the best
Ross
On 12/15/14, 8:42 PM, "Hiromasa WATANABE" <hi-watanabe.hpc.co.jp> wrote:
>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 - 22:00:02 PST
