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
