[AMBER] GPU download(upload) only a small subset of coordinates

From: 张浩淼 <zhanghaomiao.hust.edu.cn>
Date: Wed, 26 Dec 2018 17:12:02 +0800 (GMT+08:00)

Hello everyone:

Currently, I use the command PMEMD.cuda to simulate my system.

And It's known that It's a waste of time to copy device(CUDA) data to Host frequently.

Every time I use the command gpu_download_crd, it downloads all of the coordinates of atoms.

But, in my system, I only need a small subset of atoms to download to my host and modify them, then upload it.

To my way of thinking, it would decrease the simulation time if I could download a small subset of atoms. Is my idea right? And it's possible for me to do this? If possible, how can I modify the source code to provide this ability?

Zhang Haomiao

Huazhong University of Science and Technology

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Received on Wed Dec 26 2018 - 01:30:02 PST
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