Autodock程序使用

好好学习 天天向上么

这是一个新的方案

Autodock程序使用方法

采用LoadLever作业脚本方式提交作业，用户需要修改输入序列和需要比对的数据库，及需要运行的节点数和每节点任务数。

[loadl@f01n01 /gpfs/home/loadl/lltest/autodock]$vi autodock.cmd

#!/usr/bin/bash

# @ error = autodock.$(Host).$(jobid).err # @ output = autodock.$(Host).$(jobid).out

# @ requirements = (Pool == 1)

# @ initialdir = /gpfs/home/loadl/lltest/autodock/test

# @ queue

/gpfs/application/autodock/autodock4 -p jff.dpf -l jff.dlg

运行如下命令提交作业：

[loadl@cams /gpfs/home/loadl/lltest/autodock]$ llsubmit autodock.cmd

llsubmit: The job "f01n01.294" has been submitted.

作业成功提交后可以看到系统返回的作业编号" f01n01.294"。

通过llq命令可以查看作业状态：

[loadl@cams /gpfs/home/loadl/lltest/autodock]$ llq Id Owner Submitted ST PRI Class Running on ------------------------ ---------- ----------- -- --- ------------ ----------- cams.214.0 loadl 1/15 16:12 R 50 small f01n05 1 job step(s) in queue, 0 waiting, 0 pending, 1 running, 0 held, 0 preempted

作业运行完毕后，结果可以在输出文件中查看：

[loadl@f01n01 /gpfs/home/loadl/lltest/autodock]$ head -n 80 test/jff.dlg

________________________________________________________________ __________//___________________________/////___________________/____________ _________/__/__________________________/____/__________________/____________ ________/____/___________/_____________/_____/_________________/____________ ________/____/__/_____/_/////___/////__/_____/__/////___/////__/___/________ _______/______/_/_____/__/_____/_____/_/_____/_/_____/_/_____/_/_//_________ _______////////_/_____/__/_____/_____/_/_____/_/_____/_/_______//_/_________ _______/______/_/____//__/___/_/_____/_/____/__/_____/_/_____/_/___/________ _______/______/__////_/___///___/////__/////____/////___/////__/____/_______ ________________________________________________________________ ______