进度汇总

体系挑选

体系准备

v100 /home/databank/zzy/project/D3PM

0707

v100 /home/databank/zzy/project/D3PM/0630
# 对应的5对体系已完成准备,tpr已生成（75.3）

MD任务

75.3 /home/data/zyzhou/project/D3PM/0630-5apo-system/1um_cmd/

0707 

(base) dddc@ubuntu:/home/data/MD_traj_dataset/D3PM/0630-5apo-system/1um_cmd$ ps
    PID TTY          TIME CMD
 335496 pts/8    00:00:00 bash
 347517 pts/8    7-13:44:37 gmx_mpi
 347548 pts/8    7-13:27:03 gmx_mpi
 347598 pts/8    7-09:32:43 gmx_mpi
 347629 pts/8    7-09:47:43 gmx_mpi
 348282 pts/8    7-08:54:41 gmx_mpi
 375946 pts/8    4-06:46:26 gmx_mpi
 376096 pts/8    4-06:53:13 gmx_mpi
 376170 pts/8    4-06:47:07 gmx_mpi
 417364 pts/8    00:00:00 ps
 
(base) dddc@ubuntu:/home/data/MD_traj_dataset/D3PM/0630-5apo-system/1um_cmd$ du -sh *
1.7M        3kr9_A_pair5
6.8M        3ku1_A_pair5
380G        3vvx_B_pair4
5.6M        3vw0_D_pair4
12M        5aa4_A_pair3
682G        5aa4_B_pair3
328G        5f46_A_pair1
5.0M        5f47_A_pair1
5.0M        5gm8_B_pair2
4.9M        5gmc_B_pair2
4.0K        do.sh
4.0K        index
4.0K        md_1us_apo.mdp
4.0K        md_1us_complex.mdp
12K        mdout.mdp

0902

75.3

75.4

75.5

75.6