2.22 HIV 5sys CMD

CMD

# CMD的目的是优化初始以及看看残基结合能分解从而确定用于跑SMD的牵引组
# 4090 /home/data/zzy/koff/smd/hiv-1/cmd/npt-100ns_cmd
# 统一生成md.tpr
sh do.sh


# 85.9 /home/databank/zzy/project/smd/hiv-1/cmd/from-hermite-cd
cp ../../pre-equilibrium2/min-nvt-npt.sh ./do.sh
# 修改脚本，只生成md.tpr且直接生成三份用于三次平行实验
sh do.sh

模拟记录

smina-dock

A015

4090 
dddc@gpu-4090:/home/data/zzy/koff/smd/hiv-1/cmd/npt-100ns_cmd/A015/1$ nohup gmx_mpi mdrun -v -deffnm md &
[1] 4170166
dddc@gpu-4090:/home/data/zzy/koff/smd/hiv-1/cmd/npt-100ns_cmd/A015/2$ nohup gmx_mpi mdrun -v -deffnm md &
[2] 4170467
dddc@gpu-4090:/home/data/zzy/koff/smd/hiv-1/cmd/npt-100ns_cmd/A015/3$ nohup gmx_mpi mdrun -v -deffnm md &
[3] 4170594


# 2-20 4090断开，任务中止

hermite-dock

A015

85.9 /home/databank/zzy/project/smd/hiv-1/cmd/from-hermite-cd/A015
# 2025-2-22 16:25
(base) [chpeng@localhost 1]$ nohup gmx_mpi mdrun -v -deffnm md &
[1] 76859
(base) [chpeng@localhost 2]$ nohup gmx_mpi mdrun -v -deffnm md &
[2] 76913
(base) [chpeng@localhost 3]$ nohup gmx_mpi mdrun -v -deffnm md &
[3] 76952