I've just been able to install amber with CUDA on my 2 gpus work-station.
In order to run job I use the following script :
#!/bin/bash
pmemd.cuda -O -i ./in/md_production_330K.in -o prod.out -p
protein.prmtop -c equil1p.rst -ref equil1p.rst -r prod.rst -x
prod.netcdf
1) What should I add to define which GPU will be used?
I checked nvidia-smi and found that pmemd uses the gpu 0
| 0 N/A N/A 2162 G /usr/lib/xorg/Xorg 4MiB |
| 0 N/A N/A 2783 G /usr/lib/xorg/Xorg 4MiB |
| 0 N/A N/A 6465 C pmemd.cuda 913MiB |
| 1 N/A N/A 2162 G /usr/lib/xorg/Xorg 110MiB |
| 1 N/A N/A 2783 G /usr/lib/xorg/Xorg 213MiB |
| 1 N/A N/A 3656 G /usr/bin/gnome-shell 163MiB |
| 1 N/A N/A 5985 G /usr/bin/nvidia-settings 0MiB |
| 1 N/A N/A 6063 G ...RendererForSitePerProcess 63MiB |
| 1 N/A N/A 6720 G ...692524829162169360,131072 97MiB
However, in the nvidia X server I see that the GPU 1 is being heated
(86 C), although the fan of GPU 0 (55 C) is working very extensively.
2) May I run several (e.g. 10 jobs) using 2 gpus (5 jobs on each gpu?)
If so how should I parametrize the script?
Many thanks in advance
Cheers
Enrico
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Received on Thu Aug 04 2022 - 13:38:05 PDT
