Amber22 and AmberTools23 on docker container

With cuda nvidia

docker run -it --rm --gpus all -v /home/irgb/mutation/:/work amber22_builded /opt/amber22/bin/pmemd.cuda -v

Tested on workstation with

Linux mikasa.irgb.local 6.2.0-37-generic #38~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC x86_64 x86_64 x86_64 GNU/Linux 0000:01:00.0 VGA compatible controller: NVIDIA Corporation TU117GL [T1000 8GB] (rev a1)

Tested on server with

Linux eva01.irgb.local 6.2.0-36-generic #37~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC x86_64 x86_64 x86_64 GNU/Linux 0000:17:00.0 VGA compatible controller: NVIDIA Corporation GA102GL [RTX A5000] (rev a1)

+-----------------------------------------------------------------------------+ | NVIDIA-SMI 525.147.05 Driver Version: 525.147.05 CUDA Version: 12.0 | |-------------------------------+----------------------+----------------------+ | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |===============================+======================+======================| | 0 NVIDIA RTX A5000 Off | 00000000:17:00.0 Off | Off | | 49% 75C P2 226W / 230W | 462MiB / 24564MiB | 97% Default | | | | N/A | +-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=============================================================================| | 0 N/A N/A 1462 G /usr/lib/xorg/Xorg 4MiB | | 0 N/A N/A 1583605 C /opt/amber22/bin/pmemd.cuda 454MiB | +-----------------------------------------------------------------------------+