problems running GPU-accelerated namd

From: 李耀 (liyao17_at_mails.tsinghua.edu.cn)
Date: Sun Dec 09 2018 - 02:02:36 CST

Dear NAMD users,

I'm running namd2 on GPU server with NAMD_Git-2017-12-25_Linux-x86_64-multicore-CUDA and this is the command:
./namd2 +devices 5 ~/4ntw/string_eq_5ns/f1t10/win_f1/win5_f1.conf > ~/4ntw/string_eq_5ns/f1t10/win_f1/win5_f1.log

It came out the following error:
Charm++ fatal error:
FATAL ERROR: Pe 0 unable to bind to CUDA device 5 on omnisky because only 1 devices are present

Aborted (core dumped)

Then I declare 8 CPUs:
./namd2 +p 8 +devices 5 ~/4ntw/string_eq_5ns/f1t10/win_f1/win5_f1.conf > ~/4ntw/string_eq_5ns/f1t10/win_f1/win5_f1.log

The coming message is:
Charm++ fatal error:
FATAL ERROR: Pe 4 unable to bind to CUDA device 5 on omnisky because only 1 devices are present

Aborted (core dumped)

I have a few questions:
1) Do I need to declare the number of CPU to use(+p num) in this version of NAMD?
2) How to make all the calculation(configuration and energy calculation) run with GPU but not with GPU and CPU?
3) How to explain those errors? There seems no problem about the GPU devices.

Thank you for reading my mail.

Best,
Yao Li

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