Re: [AMBER-Developers] About the reproducibility of MD simulations

From: Pratul K. Agarwal <>
Date: Mon, 5 Jun 2017 10:28:06 -0400

Can you give more details about your simulations-- GPU or CPU version,
number of cores?

There are several factors, including, but not limited to:

1. For GPU version, precision matters.

2. For CPU, different number of cores would give you different answers.
(Other causes would be if you used different compilers or different
optimization flag).

Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)
Computational Biology Institute &
Computer Science and Engineering Division
Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Phone: +1-865-574-7184

On 6/5/2017 10:22 AM, pengfei li wrote:
> Hi everyone,
> I have performed two simulations with the same random seed but got different results. Except the random seed, what are the other factors that influence the reproducibility of the MD simulation? Thanks!
> Best regards,
> Pengfei
> _______________________________________________
> AMBER-Developers mailing list

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Received on Mon Jun 05 2017 - 07:30:04 PDT
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