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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » PWscf终端运行报错，菜鸟求助
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hustzym

铜虫 (初入文坛)

[求助] PWscf终端运行报错，菜鸟求助

下面是我运行QE时终端报出的错误，请问各位前辈，这时该怎么办？
zym@zym-To-be-filled-by-O-E-M:~$ cd ~/QE/7.26
zym@zym-To-be-filled-by-O-E-M:~/QE/7.26$ pw.x < sc.scf.in > sc.scf.out
[zym-To-be-filled-by-O-E-M:11465] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 357
[zym-To-be-filled-by-O-E-M:11465] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 230
[zym-To-be-filled-by-O-E-M:11465] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../orte/runtime/orte_init.c at line 132
--------------------------------------------------------------------------
Sorry!  You were supposed to get help about:
    orte_init:startup:internal-failure
But I couldn't open the help file:
    /usr/share/openmpi/help-orte-runtime: No such file or directory.  Sorry!
--------------------------------------------------------------------------

Sorry!  You were supposed to get help about:
    mpi_init:startup:internal-failure
But I couldn't open the help file:
    /usr/share/openmpi/help-mpi-runtime: No such file or directory.  Sorry!
--------------------------------------------------------------------------
*** The MPI_Init() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
[zym-To-be-filled-by-O-E-M:11465] Abort before MPI_INIT completed successfully; not able to guarantee that all other processes were killed!
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好好学习，天天向上
1楼 2013-07-26 10:44:38
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hustzym

铜虫 (初入文坛)
引用回帖:
2楼: Originally posted by gswylq at 2013-07-27 17:31:50
原因有两个：1.mpi没有安装或不能被执行，用命令，which mpirun看有没有mpi,
2,pw.x看安装了没有，用find -name ~/ -name pw.x查找。
顺便说一下，最好贴出输入文件，不然别人很难判断的。

你好，我安装了MPI，pw.x也安装了，但是运行之后还是报错呢。这是运行后显示的内容：
zym@zym-To-be-filled-by-O-E-M:~$ cd ~/QE/7.23
zym@zym-To-be-filled-by-O-E-M:~/QE/7.23$ pw.x < si.scf.in > si.scf.out
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

这是我的输入内容
&CONTROL
                 calculation = 'nscf' ,
                      outdir = './' ,
                  pseudo_dir = './' ,
                      prefix = 'silicon' ,
/
&SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.2,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 12.0 ,
                        nbnd = 8,
            exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
/
ATOMIC_SPECIES
   Si   28.08600  Si.vbc.UPF
ATOMIC_POSITIONS alat
   Si      0.000000000    0.000000000    0.000000000
   Si      0.250000000    0.250000000    0.250000000
K_POINTS tpiba
36
   0.500000000    0.500000000    0.500000000      1.000000000
   0.400000000    0.400000000    0.400000000      2.000000000
   0.300000000    0.300000000    0.300000000      3.000000000
   0.200000000    0.200000000    0.200000000      4.000000000
   0.100000000    0.100000000    0.100000000      5.000000000
   0.000000000    0.000000000    0.000000000      6.000000000
   0.000000000    0.000000000    0.100000000      7.000000000
   0.000000000    0.000000000    0.200000000      8.000000000
   0.000000000    0.000000000    0.300000000      9.000000000
   0.000000000    0.000000000    0.400000000     10.000000000
   0.000000000    0.000000000    0.500000000     11.000000000
   0.000000000    0.000000000    0.600000000     12.000000000
   0.000000000    0.000000000    0.700000000     13.000000000
   0.000000000    0.000000000    0.800000000     14.000000000
   0.000000000    0.000000000    0.900000000     15.000000000
   0.000000000    0.000000000    1.000000000     16.000000000
   0.000000000    0.100000000    1.000000000     17.000000000
   0.000000000    0.200000000    1.000000000     18.000000000
   0.000000000    0.300000000    1.000000000     19.000000000
   0.000000000    0.400000000    1.000000000     20.000000000
   0.000000000    0.500000000    1.000000000     21.000000000
   0.000000000    0.600000000    1.000000000     22.000000000
   0.000000000    0.700000000    1.000000000     23.000000000
   0.000000000    0.800000000    1.000000000     24.000000000
   0.000000000    0.900000000    1.000000000     25.000000000
   0.000000000    1.000000000    1.000000000     26.000000000
   0.000000000    0.900000000    0.900000000     27.000000000
   0.000000000    0.800000000    0.800000000     28.000000000
   0.000000000    0.700000000    0.700000000     29.000000000
   0.000000000    0.600000000    0.600000000     30.000000000
   0.000000000    0.500000000    0.500000000     31.000000000
   0.000000000    0.400000000    0.400000000     32.000000000
   0.000000000    0.300000000    0.300000000     33.000000000
   0.000000000    0.200000000    0.200000000     34.000000000
   0.000000000    0.100000000    0.100000000     35.000000000
   0.000000000    0.000000000    0.000000000     36.000000000
感激不尽！
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好好学习，天天向上
3楼2013-07-28 10:27:21
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gswylq

木虫 (正式写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
hustzym: 金币+5, ★★★很有帮助, Thank you! 2013-07-28 09:40:20
franch: 金币+2, 谢谢回帖交流，， 2013-07-29 14:04:35
原因有两个：1.mpi没有安装或不能被执行，用命令，which mpirun看有没有mpi,
2,pw.x看安装了没有，用find -name ~/ -name pw.x查找。
顺便说一下，最好贴出输入文件，不然别人很难判断的。
赞一下 回复此楼
2楼2013-07-27 17:31:50
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liqizuiyang

木虫 (著名写手)

【答案】应助回帖

★ ★
感谢参与，应助指数 +1
franch: 金币+2, 谢谢回帖交流，， 2013-07-29 14:04:45
编译完后测试了么？

另外最好用Intel编译器编译MPI，再用MPI编译QE。用GCC编译会痛苦死的。
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4楼2013-07-28 19:45:06
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gswylq

木虫 (正式写手)
引用回帖:
3楼: Originally posted by hustzym at 2013-07-28 10:27:21
你好，我安装了MPI，pw.x也安装了，但是运行之后还是报错呢。这是运行后显示的内容：
zym@zym-To-be-filled-by-O-E-M:~$ cd ~/QE/7.23
zym@zym-To-be-filled-by-O-E-M:~/QE/7.23$ pw.x < si.scf.in > si.s ...

运行命令为：mpirun -np 4 pw.x <scf.in >scf.out &试试
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5楼2013-07-29 21:47:55
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