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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/charmm]$ vi charmm.cmd
#!/bin/sh
# @ job_type = parallel
# @ node = 1
# @ tasks_per_node = 2
# @ requirements = (Pool == 1)
# @ network.mpi = sn_all,shared,us,
# @ output = /gpfs/home/loadl/lltest/charmm/charmm.$(Host).$(jobid).out
# @ error = /gpfs/home/loadl/lltest/charmm/charmm.$(Host).$(jobid).err
## @ initialdir = /gpfs/application/charmm/c35b1r1/test
# @ queue
cd /gpfs/home/loadl/lltest/charmm
cp c20test/langtest2.inp charmm.inp
/gpfs/application/charmm/c35b1r1/exec/ibmaixmp/charmm < /gpfs/home/loadl/lltest/charmm/c20test/langtest2.inp
运行如下命令提交作业：
[loadl@f01n01 /gpfs/home/loadl/lltest/charmm]$ llsubmit charmm.cmd
llsubmit: The job "f01n01.305" has been submitted.
作业成功提交后可以看到系统返回的作业编号" f01n01.305"。
通过llq命令可以查看作业状态：
[loadl@f01n01 /gpfs/home/loadl/lltest/charmm]$ llq
Id Owner Submitted ST PRI Class Running On
------------------------ ---------- ----------- -- --- ------------ -----------
f01n01.305.0 loadl 2/17 14:39 R 50 small f01n10
1 job step(s) in queue, 0 waiting, 1 pending, 0 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/charmm]$ head -n 40 charmm.f01n01.305.out
谁能吧这个详细的说明一下。谢谢。初学者没能看懂 |
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