When I wrote that code I was looking at explicit solvent examples, but
there is a student in one of our consortium's labs who has been using it
both in implicit and explicit solvent contexts. If you can send me a
tarball of your pmemd code I can see if I can reproduce your error.
Dave
On Sat, Jan 12, 2019 at 12:23 AM 张浩淼 <zhanghaomiao.hust.edu.cn> wrote:
> Amber user:
>
> Hello everyone, when I want to use the interface of CUDA of AMBER,
> there are some problems for me. The three interfaces gpu_shuttle_info,
> gpu_shuttle_post_data, gpu_shuttle_retrieve_data can't work as I expected.
>
> The code below is my example
>
>
>
> call gpu_setup_shuttle_info(1, 0, (/1/))
> nowcoor(1:3,1)=-10d0
> call gpu_shuttle_post_data(nowcoor, 0)
> call gpu_shuttle_retrieve_data(nowcoor, 0)
> write(iosiminfo,*) "mark1 ",nowcoor(1:3,1)
> stop
>
>
>
>
> I try to post the data and download the data immediately.
>
> When I use this code in the implicit solvent environment, it can't get the
> data that I have posted
>
> Implicit solvent
>
> mark1 -0.24586670682227801 1.6450580536210102
> 3.3294567579818198E-002
>
> However, when I use in the explicit solvent environment, it gets the data
>
> Explicit solvent:
>
> mark1 -10.000000000000000 -10.000000000000000
> -10.000000000000000
>
>
>
>
>
>
>
> So, the three interfaces gpu_shuttle_info, gpu_shuttle_post_data,
> gpu_shuttle_retrieve_data only works in the implicit solvent? If it's true,
> has any method to deal with the implicit solvent?
>
>
>
>
>
>
>
> --
>
>
> Zhang Haomiao
>
> Huazhong University of Science and Technology
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>
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Received on Sat Jan 12 2019 - 02:30:02 PST
