[交流] 【求助】vasp无法并行计算

Originally posted by sxjsn1 at 2010-11-29 22:05:31:
输入mpirun －np2 vasp时出现这个错误
/usr/local/bin/mpdroot: open failed for root's mpd conf filempiexec_laoshan.daoren (__init__ 1208): forked process failed; status=255
在论坛上看见同样几个帖子  ...

Originally posted by lightgjx at 2010-11-30 09:51:46:


在保证mpi安装正确的基础上：
执行：mpd&

Originally posted by sxjsn1 at 2010-11-30 11:27:32:

[root@laoshan Fe-bulk]# mpirun -np 2 vasp
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and    1 ions
LDA part: xc-table for Pade appr. of Perdew
vasp.5.2.2 15Apr09 complex
POSCA ...

Originally posted by 夕阳西下 at 2010-11-30 11:51:22:
[quote]Originally posted by sxjsn1 at 2010-11-30 11:27:32:

[root@laoshan Fe-bulk]# mpirun -np 2 vasp
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and    1 ions
LDA part: xc-t ...

Originally posted by zzy870720z at 2010-11-30 12:18:45:


别人是跨节点吧，用了4个节点，你就一台机器

Originally posted by sxjsn1 at 2010-11-30 14:58:24:

不是啊，我们实验室有个工作站，单机4核的

Originally posted by zzy870720z at 2010-11-30 15:00:25:


不好意思，我说错了，那是四核，呵呵
你提交的是2核的任务

Originally posted by sxjsn1 at 2010-11-30 11:27:32:

[root@laoshan Fe-bulk]# mpirun -np 2 vasp
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and    1 ions
LDA part: xc-table for Pade appr. of Perdew
vasp.5.2.2 15Apr09 complex
POSCA ...

Originally posted by 夕阳西下 at 2010-11-30 11:51:22:
[quote]Originally posted by sxjsn1 at 2010-11-30 11:27:32:

[root@laoshan Fe-bulk]# mpirun -np 2 vasp
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and    1 ions
LDA part: xc-t ...

Originally posted by lightgjx at 2010-11-30 15:24:01:

看样子有问题，感觉应该是你的并行没有编译好

Originally posted by sxjsn1 at 2010-11-30 15:28:29:

您是说mpi编译还是vasp编译有问题阿？ 我也感觉不对 哎

Originally posted by dirtor at 2010-11-30 17:13:32:
没见你执行mpdboot的步骤

Originally posted by sxjsn1 at 2010-11-30 20:59:04:

执行mpdboot？ 是不是创建个mpd.conf 里面设置个MPD_SECRET=******之类的？
如果不是，mpdboot怎么执行？

有人告诉我打开另一个终端 然后输入mpd 不要关闭这个终端  

Originally posted by dirtor at 2010-11-30 21:57:49:



好像你用的是mpich2
mpd就是执行了本地守护进程，
退出终端仍然存在的话运行mpd &就可以了

如果使用节点的话，需要设置.mpd.conf
并使用mpd.hosts文件来启动文件中各节点上的mpd：
mpdboot –n  ...

Originally posted by sxjsn1 at 2010-12-01 09:32:49:

谢谢您的帮助 我想问一下，我的单机双核的不用使用节点吧  我对这方面是个小白。。。
我运行mpd对不对啊？ 还有 像我前面说的， 没有runningon 2 nodes这行，我那算不算已经并行运算了啊？

Originally posted by dirtor at 2010-12-01 13:53:27:


mpd &就可以了
运行中，直接top看一下有没有两个vasp的进程最直接了。

Originally posted by sxjsn1 at 2010-12-01 15:46:39:

看了下 有两个vasp进程  用vasp命令的话就一个进程
确定并行了马？ 还是不太保险 哈哈
非常感谢哈

Originally posted by ellsaking at 2010-12-01 15:48:38:

两个进程的话，应该是并行了~~

Originally posted by sxjsn1 at 2010-12-01 15:50:49:

每个结果出现2次，感觉像每个核独立计算同一个东西，两核之间不通信似的，不像2个核合作运行。。。

Originally posted by dirtor at 2010-12-01 22:17:28:



kill其中一个进程，如果是并行，另一个也会终止。