(unknown charset) [AMBER] gpu_shuttle_post_data can't work in the implicit solvent

From: (unknown charset) 张浩淼 <zhanghaomiao.hust.edu.cn>
Date: Sat, 12 Jan 2019 13:23:22 +0800 (GMT+08:00)

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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Received on Fri Jan 11 2019 - 21:30:02 PST
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